Sample records for multiple self-localized electronic
-
Self-interaction correction in multiple scattering theory: application to transition metal oxides
DOE Office of Scientific and Technical Information (OSTI.GOV)
Daene, Markus W; Lueders, Martin; Ernst, Arthur
2009-01-01
We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density (LSD) approximation, implemented locally in the multiple scattering theory within the Korringa-Kohn-Rostoker (KKR) band structure method. The calculated electronic structure and in particular magnetic moments and energy gaps are discussed in reference to the earlier SIC results obtained within the LMTO-ASA band structure method, involving transformations between Bloch and Wannier representations to solve the eigenvalue problem and calculate the SIC charge and potential. Since the KKR can be easily extended to treat disordered alloys, by invoking the coherent potential approximation (CPA), in this paper we compare themore » CPA approach and supercell calculations to study the electronic structure of NiO with cation vacancies.« less
-
Zhu, Tianyu; de Silva, Piotr; Van Voorhis, Troy
2018-01-09
Chemical bonding plays a central role in the description and understanding of chemistry. Many methods have been proposed to extract information about bonding from quantum chemical calculations, the majority of them resorting to molecular orbitals as basic descriptors. Here, we present a method called self-attractive Hartree (SAH) decomposition to unravel pairs of electrons directly from the electron density, which unlike molecular orbitals is a well-defined observable that can be accessed experimentally. The key idea is to partition the density into a sum of one-electron fragments that simultaneously maximize the self-repulsion and maintain regular shapes. This leads to a set of rather unusual equations in which every electron experiences self-attractive Hartree potential in addition to an external potential common for all the electrons. The resulting symmetry breaking and localization are surprisingly consistent with chemical intuition. SAH decomposition is also shown to be effective in visualization of single/multiple bonds, lone pairs, and unusual bonds due to the smooth nature of fragment densities. Furthermore, we demonstrate that it can be used to identify specific chemical bonds in molecular complexes and provides a simple and accurate electrostatic model of hydrogen bonding.
-
NASA Astrophysics Data System (ADS)
Gabrielse, C.; Angelopoulos, V.; Artemyev, A.; Runov, A.; Harris, C.
2016-12-01
We study energetic electron injections using an analytical model that self-consistently describes electric and magnetic field perturbations of transient, localized dipolarizing flux bundles (DFBs). Previous studies using THEMIS, Van Allen Probes, and the Magnetospheric Multiscale Mission have shown that injections can occur on short (minutes) or long (10s of minutes) timescales. These studies suggest that the short timescale injections correspond to a single DFB, whereas long timescale injections are likely caused by an aggregate of multiple DFBs, each incrementally heating the particle population. We therefore model the effects of multiple DFBs on the electron population using multi-spacecraft observations of the fields and particle fluxes to constrain the model parameters. The analytical model is the first of its kind to model multiple dipolarization fronts in order to better understand the transport and acceleration process throughout the plasma sheet. It can reproduce most injection signatures at multiple locations simultaneously, reaffirming earlier findings that multiple earthward-traveling DFBs can both transport and accelerate electrons to suprathermal energies, and can thus be considered the injections' primary driver.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Säkkinen, Niko; Leeuwen, Robert van; Peng, Yang
2015-12-21
We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is stronglymore » correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.« less
-
NASA Astrophysics Data System (ADS)
El-Kelany, Kh. E.; Ravoux, C.; Desmarais, J. K.; Cortona, P.; Pan, Y.; Tse, J. S.; Erba, A.
2018-06-01
Lanthanide sesquioxides are strongly correlated materials characterized by highly localized unpaired electrons in the f band. Theoretical descriptions based on standard density functional theory (DFT) formulations are known to be unable to correctly describe their peculiar electronic and magnetic features. In this study, electronic and magnetic properties of the first four lanthanide sesquioxides in the series are characterized through a reliable description of spin localization as ensured by hybrid functionals of the DFT, which include a fraction of nonlocal Fock exchange. Because of the high localization of the f electrons, multiple metastable electronic configurations are possible for their ground state depending on the specific partial occupation of the f orbitals: the most stable configuration is here found and characterized for all systems. Magnetic ordering is explicitly investigated, and the higher stability of an antiferromagnetic configuration with respect to the ferromagnetic one is predicted. The critical role of the fraction of exchange on the description of their electronic properties (notably, on spin localization and on the electronic band gap) is addressed. In particular, a recently proposed theoretical approach based on a self-consistent definition—through the material dielectric response—of the optimal fraction of exchange in hybrid functionals is applied to these strongly correlated materials.
-
Self-consistent electronic structure of disordered Fe/sub 0. 65/Ni/sub 0. 35/
DOE Office of Scientific and Technical Information (OSTI.GOV)
Johnson, D.D.; Pinski, F.J.; Stocks, G.M.
1985-04-15
We present the results of the first ab initio calculation of the electronic structure of the disordered alloy Fe/sub 0.65/Ni/sub 0.35/. The calculation is based on the multiple-scattering coherent-potential approach (KKR-CPA) and is fully self-consistent and spin polarized. Magnetic effects are included within local-spin-density functional theory using the exchange-correlation function of Vosko--Wilk--Nusair. The most striking feature of the calculation is that electrons of different spins experience different degrees of disorder. The minority spin electrons see a very large disorder, whereas the majority spin electrons see little disorder. Consequently, the minority spin density of states is smooth compared to the verymore » structured majority spin density of states. This difference is due to a subtle balance between exchange splitting and charge neutrality.« less
-
Self-consistent electronic structure of disordered Fe/sub 0/ /sub 65/Ni/sub 0/ /sub 35/
DOE Office of Scientific and Technical Information (OSTI.GOV)
Johnson, D.D.; Pinski, F.J.; Stocks, G.M.
1984-01-01
We present the results of the first ab-initio calculation of the electronic structure of a disordered Fe/sub 0/ /sub 65/Ni/sub 0/ /sub 35/ alloy. The calculation is based on the multiple-scattering coherent-potential approach (KKR-CPA) and is fully self-consistent and spin-polarized. Magnetic effects are included within local-spin-density functional theory using the exchange-correlation function of Vosko-Wilk-Nusair. The most striking feature of the calculation is that electrons of different spins experience different degrees of disorder. The minority spin electrons see a very large disorder; whereas, the majority spin electrons see little disorder. Consequently, the minority spin density of states is smooth compared tomore » the very structured majority spin density of states. This difference is due to a subtle balance between exchange-splitting and charge neutrality. 15 references, 2 figures.« less
-
Self-consistent modeling of self-organized patterns of spots on anodes of DC glow discharges
NASA Astrophysics Data System (ADS)
Bieniek, M. S.; Almeida, P. G. C.; Benilov, M. S.
2018-05-01
Self-organized patterns of spots on a flat metallic anode in a cylindrical glow discharge tube are simulated. A standard model of glow discharges is used, comprising conservation and transport equations for a single species of ion and electrons, written with the use of the drift-diffusion and local-field approximations, and the Poisson equation. Only processes in the near-anode region are considered and the computation domain is the region between the anode and the discharge column. Multiple solutions, existing in the same range of discharge current and describing modes with and without anode spots, are computed for the first time. A reversal of the local anode current density in the spots was found, i.e. mini-cathodes are formed inside the spots or, as one could say, anode spots operate as a unipolar glow discharge. The solutions do not fit into the conventional pattern of self-organization in bistable nonlinear dissipative systems; In particular, the modes are not joined by bifurcations.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Finzel, Kati, E-mail: kati.finzel@liu.se
The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possiblemore » to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.« less
-
Electron holes in phase space: What they are and why they matter
NASA Astrophysics Data System (ADS)
Hutchinson, I. H.
2017-05-01
This is a tutorial and selective review explaining the fundamental concepts and some currently open questions concerning the plasma phenomenon of the electron hole. The widespread occurrence of electron holes in numerical simulations, space-craft observations, and laboratory experiments is illustrated. The elementary underlying theory is developed of a one-dimensional electron hole as a localized potential maximum, self-consistently sustained by a deficit of trapped electron phase-space density. The spatial extent of a hole is typically a few Debye lengths; what determines the minimum and maximum possible lengths is explained, addressing the key aspects of the as yet unsettled dispute between the integral and differential approaches to hole structure. In multiple dimensions, holes tend to form less readily; they generally require a magnetic field and distribution-function anisotropy. The mechanisms by which they break up are explained, noting that this transverse instability is not fully understood. Examples are given of plasma circumstances where holes play an important role, and of recent progress on understanding their holistic kinematics and self-acceleration.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Tavor, John
The realization of new supramolecular pi-conjugated organic structures inspired and driven by peptide-based self-assembly will offer a new approach to interface with the biotic environment in a way that will help to meet many DOE-recognized grand challenges. Previously, we developed pi-conjugated peptides that undergo supramolecular self-assembly into one-dimensional (1-D) organic electronic nanomaterials under benign aqueous conditions. The intermolecular interactions among the pi-conjugated organic segments within these nanomaterials lead to defined perturbations of their optoelectronic properties and yield nanoscale conduits that support energy transport within individual nanostructures and throughout bulk macroscopic collections of nanomaterials. Our objectives for future research are tomore » construct and study biomimetic electronic materials for energy-related technology optimized for harsher non-biological environments where peptide-driven self-assembly enhances pi-stacking within nanostructured biomaterials, as detailed in the following specific tasks: (1) synthesis and detailed optoelectronic characterization of new pi-electron units to embed within homogeneous self assembling peptides, (2) molecular and data-driven modeling of the nanomaterial aggregates and their higher-order assemblies, and (3) development of new hierarchical assembly paradigms to organize multiple electronic subunits within the nanomaterials leading to heterogeneous electronic properties (i.e. gradients and localized electric fields). These intertwined research tasks will lead to the continued development and fundamental mechanistic understanding of a powerful bioinspired materials set capable of making connections between nanoscale electronic materials and macroscopic bulk interfaces, be they those of a cell, a protein or a device.« less
-
Self-Localized Quasi-Particle Excitation in Quantum Electrodynamics and Its Physical Interpretation
NASA Astrophysics Data System (ADS)
Feranchuk, Ilya D.; Feranchuk, Sergey I.
2007-12-01
The self-localized quasi-particle excitation of the electron-positron field (EPF) is found for the first time in the framework of a standard form of the quantum electrodynamics. This state is interpreted as the ''physical'' electron (positron) and it allows one to solve the following problems: i) to express the ''primary'' charge e0 and the mass m0 of the ''bare'' electron in terms of the observed values of e and m of the ''physical'' electron without any infinite parameters and by essentially nonperturbative way; ii) to consider μ-meson as another self-localized EPF state and to estimate the ratio mμ/m; iii) to prove that the self-localized state is Lorentz-invariant and its energy spectrum corresponds to the relativistic free particle with the observed mass m; iv) to show that the expansion in a power of the observed charge e << 1 corresponds to the strong coupling e! xpansion in a power of the ''primary'' charge e-10 ~ e when the interaction between the ``physical'' electron and the transverse electromagnetic field is considered by means of the perturbation theory and all terms of this series are free from the ultraviolet divergence.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Wilczek, Sebastian; Trieschmann, Jan; Eremin, Denis
Low pressure capacitive radio frequency (RF) plasmas are often described by equivalent circuit models based on fluid approaches that predict the self-excitation of resonances, e.g., high frequency oscillations of the total current in asymmetric discharges, but do not provide a kinetic interpretation of these effects. In fact, they leave important questions open: How is current continuity ensured in the presence of energetic electron beams generated by the expanding sheaths that lead to a local enhancement of the conduction current propagating through the bulk? How do the beam electrons interact with cold bulk electrons? What is the kinetic origin of resonancemore » phenomena? Based on kinetic simulations, we find that the energetic beam electrons interact with cold bulk electrons (modulated on a timescale of the inverse local electron plasma frequency) via a time dependent electric field outside the sheaths. This electric field is caused by the electron beam itself, which leaves behind a positive space charge, that attracts cold bulk electrons towards the expanding sheath. The resulting displacement current ensures current continuity by locally compensating the enhancement of the conduction current. The backflow of cold electrons and their interaction with the nonlinear plasma sheath cause the generation of multiple electron beams during one phase of sheath expansion and contribute to a strongly non-sinusoidal RF current. These kinetic mechanisms are the basis for a fundamental understanding of the electron power absorption dynamics and resonance phenomena in such plasmas, which are found to occur in discharges of different symmetries including perfectly symmetric plasmas.« less
-
The two faces of hydrogen-bond strength on triple AAA-DDD arrays.
Lopez, Alfredo Henrique Duarte; Caramori, Giovanni Finoto; Coimbra, Daniel Fernando; Parreira, Renato Luis Tame; da Silva, Éder Henrique
2013-12-02
Systems that are connected through multiple hydrogen bonds are the cornerstone of molecular recognition processes in biology, and they are increasingly being employed in supramolecular chemistry, specifically in molecular self-assembly processes. For this reason, the effects of different substituents (NO2, CN, F, Cl, Br, OCH3 and NH2) on the electronic structure, and consequently on the magnitude of hydrogen bonds in triple AAA-DDD arrays (A=acceptor, D=donor) were evaluated in the light of topological [electron localization function (ELF) and quantum theory of atoms in molecules (QTAIM)], energetic [Su-Li energy-decomposition analysis (EDA) and natural bond orbital analysis (NBO)], and geometrical analysis. The results based on local H-bond descriptors (geometries, QTAIM, ELF, and NBO) indicate that substitutions with electron-withdrawing groups on the AAA module tend to strengthen, whereas electron-donating substituents tend to weaken the covalent character of the AAA-DDD intermolecular H-bonds, and also indicate that the magnitude of the effect is dependent on the position of substitution. In contrast, Su-Li EDA results show an opposite behavior when compared to local H-bond descriptors, indicating that electron-donating substituents tend to increase the magnitude of H-bonds in AAA-DDD arrays, and thus suggesting that the use of local H-bond descriptors describes the nature of H bonds only partially, not providing enough insight about the strength of such H bonds. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
-
Körzdörfer, T
2011-03-07
It is commonly argued that the self-interaction error (SIE) inherent in semilocal density functionals is related to the degree of the electronic localization. Yet at the same time there exists a latent ambiguity in the definitions of the terms "localization" and "self-interaction," which ultimately prevents a clear and readily accessible quantification of this relationship. This problem is particularly pressing for organic semiconductor molecules, in which delocalized molecular orbitals typically alternate with localized ones, thus leading to major distortions in the eigenvalue spectra. This paper discusses the relation between localization and SIEs in organic semiconductors in detail. Its findings provide further insights into the SIE in the orbital energies and yield a new perspective on the failure of self-interaction corrections that identify delocalized orbital densities with electrons. © 2011 American Institute of Physics.
-
Auger electron diffraction in thin CoO films on Au(1 1 1)
NASA Astrophysics Data System (ADS)
Chassé, A.; Niebergall, L.; Heiler, M.; Neddermeyer, H.; Schindler, K.-M.
The local structure of thin CoO films grown on a single crystal Au(1 1 1) surface has been studied by Auger electron diffraction (AED). Therefore, the angular dependence of the Auger electron intensity of Co-LMM and O-KLL Auger electrons was recorded in the total half-space above the film. Such 2 π-scans immediately reflect the symmetry of the surface and the local structure of the film. The experimental data are compared to multiple-scattering cluster calculations, where both the influence of multiple-scattering effects and effects of Auger transition matrix elements have been investigated. We have found that the AED patterns of a CoO film in forward-scattering conditions do not always provide straightforward information on the local structure of the film, whereas the multiple-scattering approximation applied gives very good agreement between experimental and theoretical results.
-
NASA Astrophysics Data System (ADS)
Tolpygo, Sergey K.; Bolkhovsky, Vladimir; Oates, Daniel E.; Rastogi, Ravi; Zarr, Scott; Day, Alexandra L.; Weir, Tarence J.; Wynn, Alex; Johnson, Leonard M.
2018-06-01
Recent progress in superconductor electronics fabrication has enabled single-flux-quantum (SFQ) digital circuits with close to one million Josephson junctions (JJs) on 1-cm$^2$ chips. Increasing the integration scale further is challenging because of the large area of SFQ logic cells, mainly determined by the area of resistively shunted Nb/AlO$_x$-Al/Nb JJs and geometrical inductors utilizing multiple layers of Nb. To overcome these challenges, we are developing a fabrication process with self-shunted high-J$_c$ JJs and compact thin-film MoN$_x$ kinetic inductors instead of geometrical inductors. We present fabrication details and properties of MoN$_x$ films with a wide range of T$_c$, including residual stress, electrical resistivity, critical current, and magnetic field penetration depth {\\lambda}$_0$. As kinetic inductors, we implemented Mo$_2$N films with T$_c$ about 8 K, {\\lambda}$_0$ about 0.51 {\\mu}m, and inductance adjustable in the range from 2 to 8 pH/sq. We also present data on fabrication and electrical characterization of Nb-based self-shunted JJs with AlO$_x$ tunnel barriers and J$_c$ = 0.6 mA/{\\mu}m$^2$, and with 10-nm thick Si$_{1-x}$Nb$_x$ barriers, with x from 0.03 to 0.15, fabricated on 200-mm wafers by co-sputtering. We demonstrate that the electron transport mechanism in Si$_{1-x}$Nb$_x$ barriers at x < 0.08 is inelastic resonant tunneling via chains of multiple localized states. At larger x, their Josephson characteristics are strongly dependent on x and residual stress in Nb electrodes, and in general are inferior to AlO$_x$ tunnel barriers.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Svane, A.; Trygg, J.; Johansson, B.
1997-09-01
Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energymore » and a term proportional to the total orbital moment, L{sub z}{sup 2}. The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. {copyright} {ital 1997} {ital The American Physical Society}« less
-
Didiot, Clement; Pons, Stephane; Kierren, Bertrand; Fagot-Revurat, Yannick; Malterre, Daniel
2007-10-01
The self-organized growth of nanostructures on surfaces could offer many advantages in the development of new catalysts, electronic devices and magnetic data-storage media. The local density of electronic states on the surface at the relevant energy scale strongly influences chemical reactivity, as does the shape of the nanoparticles. The electronic properties of surfaces also influence the growth and decay of nanostructures such as dimers, chains and superlattices of atoms or noble metal islands. Controlling these properties on length scales shorter than the diffusion lengths of the electrons and spins (some tens of nanometres for metals) is a major goal in electronics and spintronics. However, to date, there have been few studies of the electronic properties of self-organized nanostructures. Here we report the self-organized growth of macroscopic superlattices of Ag or Cu nanostructures on Au vicinal surfaces, and demonstrate that the electronic properties of these systems depend on the balance between the confinement and the perturbation of the surface states caused by the steps and the nanostructures' superlattice. We also show that the local density of states can be modified in a controlled way by adjusting simple parameters such as the type of metal deposited and the degree of coverage.
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Almeida, P. G. C.; Benilov, M. S.
2013-10-15
The work is aimed at advancing the multiple steady-state solutions that have been found recently in the theory of direct current (DC) glow discharges. It is shown that an account of detailed plasma chemistry and non-locality of electron transport and kinetic coefficients results in an increase of the number of multiple solutions but does not change their pattern. Multiple solutions are shown to exist for discharges in argon and helium provided that discharge pressure is high enough. This result indicates that self-organization in DC glow microdischarges can be observed not only in xenon, which has been the case until recently,more » but also in other plasma-producing gases; a conclusion that has been confirmed by recent experiments. Existence of secondary bifurcations can explain why patterns of spots grouped in concentric rings, observed in the experiment, possess in many cases higher number of spots in outer rings than in inner ones.« less
-
Nanoscale Electronics from a Molecular Perspective
2012-01-19
Cyclohexanethiolate Self-Assembled Monolayers with Local Barrier Height Imaging, Journal of Physical Chemistry C, (07 2011): 0. doi: 2012/01/05 20:34:27...accepted for publication in the Journal of Physical Chemistry-C regarding the adsorption, ordering, and local work function measurements for...cyclohexanethiol on Au(111): Unveiling Molecular Adsorption Geometry in Cyclohexanethiolate Self-Assembled Monolayers with Local Barrier Height Imaging
-
Real-Space Multiple-Scattering Theory and Its Applications at Exascale
DOE Office of Scientific and Technical Information (OSTI.GOV)
Eisenbach, Markus; Wang, Yang
In recent decades, the ab initio methods based on density functional theory (DFT) (Hohenberg and Kohn 1964, Kohn and Sham 1965) have become a widely used tool in computational materials science, which allows theoretical prediction of physical properties of materials from the first principles and theoretical interpretation of new physical phenomena found in experiments. In the framework of DFT, the original problem that requires solving a quantum mechanical equation for a many-electron system is reduced to a one-electron problem that involves an electron moving in an effective field, while the effective field potential is made up of an electrostatic potential,more » also known as Hartree potential, arising from the electronic and ion charge distribution in space and an exchange–correlation potential, which is a function of the electron density and encapsulates the exchange and correlation effects of the many-electron system. Even though the exact functional form of the exchange-correlation potential is formally unknown, a local density approximation (LDA) or a generalized gradient approximation (GGA) is usually applied so that the calculation of the exchange–correlation potential, as well as the exchange–correlation energy, becomes tractable while a required accuracy is retained. Based on DFT, ab initio electronic structure calculations for a material generally involve a self-consistent process that iterates between two computational tasks: (1) solving an one-electron Schrödinger equation, also known as Kohn–Sham equation, to obtain the electron density and, if needed, the magnetic moment density, and (2) solving the Poisson equation to obtain the electrostatic potential corresponding to the electron density and constructing the effective potential by adding the exchange–correlation potential to the electrostatic potential. This self-consistent process proceeds until a convergence criteria is reached.« less
-
Kumar, Niraj; Pal, Dharmendra Kumar; Jadon, Arvind Singh; Pal, Udit Narayan; Rahaman, Hasibur; Prakash, Ram
2016-03-01
In the present paper, a pseudospark discharge based multiple gap plasma cathode electron gun is reported which has been operated separately in self and trigger breakdown modes using two different gases, namely, argon and hydrogen. The beam current and beam energy have been analyzed using a concentric ring diagnostic arrangement. Two distinct electron beams are clearly seen with hollow cathode and conductive phases. The hollow cathode phase has been observed for ∼50 ns where the obtained electron beam is having low beam current density and high energy. While in conductive phase it is high current density and low energy electron beam. It is inferred that in the hollow cathode phase the beam energy is more for the self breakdown case whereas the current density is more for the trigger breakdown case. The tailor made operation of the hollow cathode phase electron beam can play an important role in microwave generation. Up to 30% variation in the electron beam energy has been achieved keeping the same gas and by varying the breakdown mode operations. Also, up to 32% variation in the beam current density has been achieved for the trigger breakdown mode at optimized trigger position by varying the gas type.
-
Self-interaction-corrected local-spin-density calculations for rare earth materials
DOE Office of Scientific and Technical Information (OSTI.GOV)
Svane, A.; Temmerman, W.M.; Szotek, Z.
2000-04-20
The ab initio self-interaction-corrected (SIC) local-spin-density (LSD) approximation is discussed with emphasis on the ability to describe localized f-electron states in rare earth solids. Two methods for minimizing the SIC-LSD total energy functional are discussed, one using a unified Hamiltonian for all electron states, thus having the advantages of Bloch's theorem, the other one employing an iterative scheme in real space. Results for cerium and cerium compounds as well as other rare earths are presented. For the cerium compounds the onset of f-electron delocalization can be accurately described, including the intricate isostructural phase transitions in elemental cerium and CeP. Inmore » Pr and Sm the equilibrium lattice constant and zero temperature equation of state is greatly improved in comparison with the LSD results.« less
-
Correlating electronic transport to atomic structures in self-assembled quantum wires.
Qin, Shengyong; Kim, Tae-Hwan; Zhang, Yanning; Ouyang, Wenjie; Weitering, Hanno H; Shih, Chih-Kang; Baddorf, Arthur P; Wu, Ruqian; Li, An-Ping
2012-02-08
Quantum wires, as a smallest electronic conductor, are expected to be a fundamental component in all quantum architectures. The electronic conductance in quantum wires, however, is often dictated by structural instabilities and electron localization at the atomic scale. Here we report on the evolutions of electronic transport as a function of temperature and interwire coupling as the quantum wires of GdSi(2) are self-assembled on Si(100) wire-by-wire. The correlation between structure, electronic properties, and electronic transport are examined by combining nanotransport measurements, scanning tunneling microscopy, and density functional theory calculations. A metal-insulator transition is revealed in isolated nanowires, while a robust metallic state is obtained in wire bundles at low temperature. The atomic defects lead to electron localizations in isolated nanowire, and interwire coupling stabilizes the structure and promotes the metallic states in wire bundles. This illustrates how the conductance nature of a one-dimensional system can be dramatically modified by the environmental change on the atomic scale. © 2012 American Chemical Society
-
ERIC Educational Resources Information Center
Abu-Shomar, Ayman M.
2015-01-01
Negotiating human conditions is an emblematic critical impetus of diaspora informed by multiple cultural possibilities practiced through the creation of multiple spaces that cross the realm of the "self" to that of the "other." It offers a locale to cross from the oppressed "self" to an understanding of an oppressor…
-
Observation of the Self-Modulation Instability via Time-Resolved Measurements
DOE Office of Scientific and Technical Information (OSTI.GOV)
Gross, M.; Engel, J.; Good, J.
Self-modulation of an electron beam in a plasma has been observed. The propagation of a long (several plasma wavelengths) electron bunch in an overdense plasma resulted in the production of multiple bunches via the self-modulation instability. Using a combination of a radio-frequency deflector and a dipole spectrometer, the time and energy structure of the self-modulated beam was measured. The longitudinal phase space measurement showed the modulation of a long electron bunch into three bunches with an approximatelymore » $$200\\text{ }\\text{ }\\mathrm{keV}/c$$ amplitude momentum modulation. Demonstrating this effect is a breakthrough for proton-driven plasma accelerator schemes aiming to utilize the same physical effect.« less
-
Observation of the Self-Modulation Instability via Time-Resolved Measurements
Gross, M.; Engel, J.; Good, J.; ...
2018-04-06
Self-modulation of an electron beam in a plasma has been observed. The propagation of a long (several plasma wavelengths) electron bunch in an overdense plasma resulted in the production of multiple bunches via the self-modulation instability. Using a combination of a radio-frequency deflector and a dipole spectrometer, the time and energy structure of the self-modulated beam was measured. The longitudinal phase space measurement showed the modulation of a long electron bunch into three bunches with an approximatelymore » $$200\\text{ }\\text{ }\\mathrm{keV}/c$$ amplitude momentum modulation. Demonstrating this effect is a breakthrough for proton-driven plasma accelerator schemes aiming to utilize the same physical effect.« less
-
DOE Office of Scientific and Technical Information (OSTI.GOV)
Kumar, Niraj; Pal, Udit Narayan; Prakash, Ram
In the present paper, a pseudospark discharge based multiple gap plasma cathode electron gun is reported which has been operated separately in self and trigger breakdown modes using two different gases, namely, argon and hydrogen. The beam current and beam energy have been analyzed using a concentric ring diagnostic arrangement. Two distinct electron beams are clearly seen with hollow cathode and conductive phases. The hollow cathode phase has been observed for ∼50 ns where the obtained electron beam is having low beam current density and high energy. While in conductive phase it is high current density and low energy electronmore » beam. It is inferred that in the hollow cathode phase the beam energy is more for the self breakdown case whereas the current density is more for the trigger breakdown case. The tailor made operation of the hollow cathode phase electron beam can play an important role in microwave generation. Up to 30% variation in the electron beam energy has been achieved keeping the same gas and by varying the breakdown mode operations. Also, up to 32% variation in the beam current density has been achieved for the trigger breakdown mode at optimized trigger position by varying the gas type.« less
-
First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN Semiconductors
DOE Office of Scientific and Technical Information (OSTI.GOV)
Schulthess, Thomas C; Temmerman, Walter M; Szotek, Zdzislawa
We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that it is crucial to use a self-interaction free approach to properly describe the electronic ground state. The SIC-LSD calculations predict the proper electronic ground state configuration for Mn in GaAs, GaP, and GaN. Excellent quantitative agreement with experiment is found for magnetic moment and p-d exchange in (GaMn)As. These results allow us to validate commonly used models for magnetic semiconductors. Furthermore, we discuss the delicate problem of extractingmore » binding energies of localized levels from density functional theory calculations. We propose three approaches to take into account final state effects to estimate the binding energies of the Mn-d levels in GaAs. We find good agreement between computed values and estimates from photoemisison experiments.« less
-
Scheible, Max B; Pardatscher, Günther; Kuzyk, Anton; Simmel, Friedrich C
2014-03-12
The combination of molecular self-assembly based on the DNA origami technique with lithographic patterning enables the creation of hierarchically ordered nanosystems, in which single molecules are positioned at precise locations on multiple length scales. Based on a hybrid assembly protocol utilizing DNA self-assembly and electron-beam lithography on transparent glass substrates, we here demonstrate a DNA origami microarray, which is compatible with the requirements of single molecule fluorescence and super-resolution microscopy. The spatial arrangement allows for a simple and reliable identification of single molecule events and facilitates automated read-out and data analysis. As a specific application, we utilize the microarray to characterize the performance of DNA strand displacement reactions localized on the DNA origami structures. We find considerable variability within the array, which results both from structural variations and stochastic reaction dynamics prevalent at the single molecule level.
-
Modeling of the competition of stimulated Raman and Brillouin scatter in multiple beam experiments
NASA Astrophysics Data System (ADS)
Cohen, Bruce I.; Baldis, Hector A.; Berger, Richard L.; Estabrook, Kent G.; Williams, Edward A.; Labaune, Christine
2001-02-01
Multiple laser beam experiments with plastic target foils at the Laboratoire pour L'Utilisation des Lasers Intenses (LULI) facility [Baldis et al., Phys. Rev. Lett. 77, 2957 (1996)] demonstrated anticorrelation of stimulated Brillouin and Raman backscatter (SBS and SRS). Detailed Thomson scattering diagnostics showed that SBS always precedes SRS, that secondary electron plasma waves sometimes accompanied SRS appropriate to the Langmuir Decay Instability (LDI), and that, with multiple interaction laser beams, the SBS direct backscatter signal in the primary laser beam was reduced while the SRS backscatter signal was enhanced and occurred earlier in time. Analysis and numerical calculations are presented here that evaluate the influences on the competition of SBS and SRS, of local pump depletion in laser hot spots due to SBS, of mode coupling of SBS and LDI ion waves, and of optical mixing of secondary and primary laser beams. These influences can be significant. The calculations take into account simple models of the laser beam hot-spot intensity probability distributions and assess whether ponderomotive and thermal self-focusing are significant. Within the limits of the model, which omits several other potentially important nonlinearities, the calculations suggest the effectiveness of local pump depletion, ion wave mode coupling, and optical mixing in affecting the LULI observations.
-
Järvinen, Elina; Multanen, Juha; Atula, Sari
2017-02-20
The objective was to investigate adherence measured by an electronic auto-injector device, and self-reported adherence and treatment convenience in subjects with relapsing remitting multiple sclerosis (RRMS), using an electronic auto-injector Rebismart ® to self-inject interferon β-1a. Thirty one patients with RRMS using the electronic auto-injector Rebismart ® for self-injecting interferon β-1a subcutaneously three times weekly were included in a real-life clinical multicenter study for 24 weeks in Finland. Mean adherence reported by the device and mean self-assessment of adherence were studied. Reasons for missing injections and treatment convenience were assessed. Association between adherence and gender and age were studied. The mean adherence calculated from the device data was 93.5%. The mean self-assessment of adherence was 96.6%. The most common reason for missing an injection was forget-fulness. Adherence (measured by the device) was not changed over time. In the high adherence group there were more females and young patients (<30 years of age). The auto-injector was found to substantially ease the treatment by 90% of the patients. The electronic auto-injector was associated with high adherence to treatment. The device was found to ease the patient's treatment and it was perceived as easy to use. It is a convenient tool to assess patient's adherence to treatment.
-
A Self-Report Measure of Physical Activity
ERIC Educational Resources Information Center
Siegel, Donald
2005-01-01
There are multiple approaches to measuring physical activity. Among these are direct observation, electronic monitoring, direct and indirect calorimetry, and self-report instruments. Self-report instruments are the most practical and cost effective option for use with a large group. In a study by Motl, Dishman, Dowda, and Pate (2004), two groups…
-
NASA Astrophysics Data System (ADS)
Subotnik, Joseph E.; Yeganeh, Sina; Cave, Robert J.; Ratner, Mark A.
2008-12-01
This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.
-
Subotnik, Joseph E; Yeganeh, Sina; Cave, Robert J; Ratner, Mark A
2008-12-28
This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.
-
NASA Astrophysics Data System (ADS)
Timmermans, Eddy; Blinova, Alina; Boshier, Malcolm
2013-05-01
Polarons (particles that interact with the self-consistent deformation of the host medium that contains them) self-localize when strongly coupled. Dilute Bose-Einstein condensates (BECs) doped with neutral distinguishable atoms (impurities) and armed with a Feshbach-tuned impurity-boson interaction provide a unique laboratory to study self-localized polarons. In nature, self-localized polarons come in two flavors that exhibit qualitatively different behavior: In lattice systems, the deformation is slight and the particle is accompanied by a cloud of collective excitations as in the case of the Landau-Pekar polarons of electrons in a dielectric lattice. In natural fluids and gases, the strongly coupled particle radically alters the medium, e.g. by expelling the host medium as in the case of the electron bubbles in superfluid helium. We show that BEC-impurities can self-localize in a bubble, as well as in a Landau-Pekar polaron state. The BEC-impurity system is fully characterized by only two dimensionless coupling constants. In the corresponding phase diagram the bubble and Landau-Pekar polaron limits correspond to large islands separated by a cross-over region. The same BEC-impurity species can be adiabatically Feshbach steered from the Landau-Pekar to the bubble regime. This work was funded by the Los Alamos LDRD program.
-
Calculation of the spin-polarized electronic structure of an interstitial iron impurity in silicon
NASA Astrophysics Data System (ADS)
Katayama-Yoshida, H.; Zunger, Alex
1985-06-01
We apply our self-consistent, all-electron, spin-polarized Green's-function method within an impurity-centered, dynamic basis set to study the interstitial iron impurity in silicon. We use two different formulations of the interelectron interactions: the local-spin-density (LSD) formalism and the self-interaction-corrected (SIC) local-spin-density (SIC-LSD) formalism. We find that the SIC-LSD approach is needed to obtain the correct high-spin ground state of Si:Fe+. We propose a quantitative explanation to the observed donor ionization energy and the high-spin ground states for Si:Fe+ within the SIC-LSD approach. For both Si:Fe0 and Si:Fe+, this approach leads to a hyperfine field, contact spin density, and ionization energy in better agreement with experiments than the simple LSD approach. The apparent dichotomy between the covalently delocalized nature of Si:Fe as suggested on the one hand by its reduced hyperfine field (relative to the free atom) and extended spin density and by the occurrence of two closely spaced, stable charge states (within 0.4 eV) and on the other hand by the atomically localized picture (suggested, for example, by the stability of a high-spin, ground-state configuration) is resolved. We find a large reduction in the hyperfine field and contact spin density due to the covalent hybridization between the impurity 3d orbitals and the tails of the delocalized sp3 hybrid orbitals of the surrounding silicon atoms. Using the calculated results, we discuss (i) the underlying mechanism for the stability and plurality of charged states, (ii) the covalent reduction in the hyperfine field, (iii) the remarkable constancy of the impurity Mössbauer isomer shift for different charged states, (iv) comparison with the multiple charged states in ionic crystals, and (v) some related speculation about the mechanism of (Fe2+/Fe3+) oxidation-reduction ionizations in heme proteins and electron-transporting biological systems.
-
Multimethod Investigation of Interpersonal Functioning in Borderline Personality Disorder
Stepp, Stephanie D.; Hallquist, Michael N.; Morse, Jennifer Q.; Pilkonis, Paul A.
2011-01-01
Even though interpersonal functioning is of great clinical importance for patients with borderline personality disorder (BPD), the comparative validity of different assessment methods for interpersonal dysfunction has not yet been tested. This study examined multiple methods of assessing interpersonal functioning, including self- and other-reports, clinical ratings, electronic diaries, and social cognitions in three groups of psychiatric patients (N=138): patients with (1) BPD, (2) another personality disorder, and (3) Axis I psychopathology only. Using dominance analysis, we examined the predictive validity of each method in detecting changes in symptom distress and social functioning six months later. Across multiple methods, the BPD group often reported higher interpersonal dysfunction scores compared to other groups. Predictive validity results demonstrated that self-report and electronic diary ratings were the most important predictors of distress and social functioning. Our findings suggest that self-report scores and electronic diary ratings have high clinical utility, as these methods appear most sensitive to change. PMID:21808661
-
Orbital dependent functionals: An atom projector augmented wave method implementation
NASA Astrophysics Data System (ADS)
Xu, Xiao
This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within electronic structure calculations. These orbital-dependent exchange-correlation functionals have recently received renewed attention as a means to improve the physical representation of electron interactions within electronic structure calculations. In particular, electron self-interaction terms can be avoided. In this thesis, an orbital-dependent functional is considered in the context of Hartree-Fock (HF) theory as well as the Optimized Effective Potential (OEP) method and the approximate OEP method developed by Krieger, Li, and Iafrate, known as the KLI approximation. In this thesis, the Fock exchange term is used as a simple well-defined example of an orbital-dependent functional. The Projected Augmented Wave (PAW) method developed by P. E. Blochl has proven to be accurate and efficient for electronic structure calculations for local and semi-local functions because of its accurate evaluation of interaction integrals by controlling multiple moments. We have extended the PAW method to treat orbital-dependent functionals in Hartree-Fock theory and the Optimized Effective Potential method, particularly in the KLI approximation. In the course of study we develop a frozen-core orbital approximation that accurately treats the core electron contributions for above three methods. The main part of the thesis focuses on the treatment of spherical atoms. We have investigated the behavior of PAW-Hartree Fock and PAW-KLI basis, projector, and pseudopotential functions for several elements throughout the periodic table. We have also extended the formalism to the treatment of solids in a plane wave basis and implemented PWPAW-KLI code, which will appear in future publications.
-
A Transport Model for Non-Local Heating of Electrons in ICP Reactors
NASA Technical Reports Server (NTRS)
Chang, C. H.; Bose, Deepak; Arnold, James O. (Technical Monitor)
1998-01-01
A new model has been developed for non-local heating of electrons in ICP reactors, based on a hydrodynamic approach. The model has been derived using the electron momentum conservation in azimuthal direction with electromagnetic and frictional forces respectively as driving force and damper of harmonic oscillatory motion of electrons. The resulting transport equations include the convection of azimuthal electron momentum in radial and axial directions, thereby accounting for the non-local effects. The azimuthal velocity of electrons and the resulting electrical current are coupled to the Maxwell's relations, thus forming a self-consistent model for non-local heating. This model is being implemented along with a set of Navier-Stokes equations for plasma dynamics and gas flow to simulate low-pressure (few mTorr's) ICP discharges. Characteristics of nitrogen plasma in a TCP 300mm etch reactor is being studied. The results will be compared against the available Langmuir probe measurements.
-
Derivation of the density functional theory from the cluster expansion.
Hsu, J Y
2003-09-26
The density functional theory is derived from a cluster expansion by truncating the higher-order correlations in one and only one term in the kinetic energy. The formulation allows self-consistent calculation of the exchange correlation effect without imposing additional assumptions to generalize the local density approximation. The pair correlation is described as a two-body collision of bound-state electrons, and modifies the electron- electron interaction energy as well as the kinetic energy. The theory admits excited states, and has no self-interaction energy.
-
Cheng, Zhe; Bougher, Thomas; Bai, Tingyu; Wang, Steven Y; Li, Chao; Yates, Luke; Foley, Brian M; Goorsky, Mark; Cola, Baratunde A; Faili, Firooz; Graham, Samuel
2018-02-07
The maximum output power of GaN-based high-electron mobility transistors is limited by high channel temperature induced by localized self-heating, which degrades device performance and reliability. Chemical vapor deposition (CVD) diamond is an attractive candidate to aid in the extraction of this heat and in minimizing the peak operating temperatures of high-power electronics. Owing to its inhomogeneous structure, the thermal conductivity of CVD diamond varies along the growth direction and can differ between the in-plane and out-of-plane directions, resulting in a complex three-dimensional (3D) distribution. Depending on the thickness of the diamond and size of the electronic device, this 3D distribution may impact the effectiveness of CVD diamond in device thermal management. In this work, time-domain thermoreflectance is used to measure the anisotropic thermal conductivity of an 11.8 μm-thick high-quality CVD diamond membrane from its nucleation side. Starting with a spot-size diameter larger than the thickness of the membrane, measurements are made at various modulation frequencies from 1.2 to 11.6 MHz to tune the heat penetration depth and sample the variation in thermal conductivity. We then analyze the data by creating a model with the membrane divided into ten sublayers and assume isotropic thermal conductivity in each sublayer. From this, we observe a two-dimensional gradient of the depth-dependent thermal conductivity for this membrane. The local thermal conductivity goes beyond 1000 W/(m K) when the distance from the nucleation interface only reaches 3 μm. Additionally, by measuring the same region with a smaller spot size at multiple frequencies, the in-plane and cross-plane thermal conductivities are extracted. Through this use of multiple spot sizes and modulation frequencies, the 3D anisotropic thermal conductivity of CVD diamond membrane is experimentally obtained by fitting the experimental data to a thermal model. This work provides an improved understanding of thermal conductivity inhomogeneity in high-quality CVD polycrystalline diamond that is important for applications in the thermal management of high-power electronics.
-
NASA Astrophysics Data System (ADS)
Tamulis, Arvydas; Majauskaite, Kristina; Kairys, Visvaldas; Zborowski, Krzysztof; Adhikari, Kapil; Krisciukaitis, Sarunas
2016-09-01
Implementation of liquid state quantum information processing based on spatially localized electronic spin in the neurotransmitter stable acetylcholine (ACh) neutral molecular radical is discussed. Using DFT quantum calculations we proved that this molecule possesses stable localized electron spin, which may represent a qubit in quantum information processing. The necessary operating conditions for ACh molecule are formulated in self-assembled dimer and more complex systems. The main quantum mechanical research result of this paper is that the neurotransmitter ACh systems, which were proposed, include the use of quantum molecular spintronics arrays to control the neurotransmission in neural networks.
-
NASA Astrophysics Data System (ADS)
Bates, Jefferson; Laricchia, Savio; Ruzsinszky, Adrienn
The Random Phase Approximation (RPA) is quickly becoming a standard method beyond semi-local Density Functional Theory that naturally incorporates weak interactions and eliminates self-interaction error. RPA is not perfect, however, and suffers from self-correlation error as well as an incorrect description of short-ranged correlation typically leading to underbinding. To improve upon RPA we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free for one and two electron systems in the high-density limit. By tuning the one free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy we obtain a non-local, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. To reduce the computational cost of the standard kernel-corrected RPA, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and non-metallic systems. Furthermore we stress that for norm-conserving implementations the accuracy of RPA and beyond RPA structural properties compared to experiment is inherently limited by the choice of pseudopotential. Current affiliation: King's College London.
-
Extensive electron transport and energization via multiple, localized dipolarizing flux bundles
NASA Astrophysics Data System (ADS)
Gabrielse, Christine; Angelopoulos, Vassilis; Harris, Camilla; Artemyev, Anton; Kepko, Larry; Runov, Andrei
2017-05-01
Using an analytical model of multiple dipolarizing flux bundles (DFBs) embedded in earthward traveling bursty bulk flows, we demonstrate how equatorially mirroring electrons can travel long distances and gain hundreds of keV from betatron acceleration. The model parameters are constrained by four Time History of Events and Macroscale Interactions during Substorms satellite observations, putting limits on the DFBs' speed, location, and magnetic and electric field magnitudes. We find that the sharp, localized peaks in magnetic field have such strong spatial gradients that energetic electrons ∇B drift in closed paths around the peaks as those peaks travel earthward. This is understood in terms of the third adiabatic invariant, which remains constant when the field changes on timescales longer than the electron's drift timescale: An energetic electron encircles a sharp peak in magnetic field in a closed path subtending an area of approximately constant flux. As the flux bundle magnetic field increases the electron's drift path area shrinks and the electron is prevented from escaping to the ambient plasma sheet, while it continues to gain energy via betatron acceleration. When the flux bundles arrive at and merge with the inner magnetosphere, where the background field is strong, the electrons suddenly gain access to previously closed drift paths around the Earth. DFBs are therefore instrumental in transporting and energizing energetic electrons over long distances along the magnetotail, bringing them to the inner magnetosphere and energizing them by hundreds of keV.
Plain Language SummaryScientists have wondered how narrow flow channels in space could transport and energize electrons enough before the electrons escape the channel. They also wondered how narrow, localized magnetic field peaks (and their electric fields) contribute to electron energization in comparison to wide, large-scale electromagnetic fields. We show that it is actually because these fields are so localized that the electrons are transported closer toward Earth. Because of the rules that govern an electron's motion, electrons get trapped circling around the localized magnetic field peak and cannot escape the flow channel. As the peak travels earthward, it takes the electrons along with it and energizes the electrons along the way. When multiple peaks follow each other, they all contribute to a longer energization signature. The magnetic field peaks can also pileup when they hit the strong magnetic field closer to Earth, creating a bigger, longer magnetic field signature. It once again appears that great things come in small packages.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018JAP...123f4302H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018JAP...123f4302H"><span>The role of the tunneling matrix element and nuclear reorganization in the design of quantum-dot cellular automata molecules</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Henry, Jackson; Blair, Enrique P.</p> <p>2018-02-01</p> <p>Mixed-valence molecules provide an implementation for a high-speed, energy-efficient paradigm for classical computing known as quantum-dot cellular automata (QCA). The primitive device in QCA is a cell, a structure with multiple quantum dots and a few mobile charges. A single mixed-valence molecule can function as a cell, with redox centers providing quantum dots. The charge configuration of a molecule encodes binary information, and device switching occurs via intramolecular electron transfer between dots. Arrays of molecular cells adsorbed onto a substrate form QCA logic. Individual cells in the array are coupled locally via the electrostatic electric field. This device networking enables general-purpose computing. Here, a quantum model of a two-dot molecule is built in which the two-state electronic system is coupled to the dominant nuclear vibrational mode via a reorganization energy. This model is used to explore the effects of the electronic inter-dot tunneling (coupling) matrix element and the reorganization energy on device switching. A semi-classical reduction of the model also is made to investigate the competition between field-driven device switching and the electron-vibrational self-trapping. A strong electron-vibrational coupling (high reorganization energy) gives rise to self-trapping, which inhibits the molecule's ability to switch. Nonetheless, there remains an expansive area in the tunneling-reorganization phase space where molecules can support adequate tunneling. Thus, the relationship between the tunneling matrix element and the reorganization energy affords significant leeway in the design of molecules viable for QCA applications.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27497541','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27497541"><span>Global and local curvature in density functional theory.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Zhao, Qing; Ioannidis, Efthymios I; Kulik, Heather J</p> <p>2016-08-07</p> <p>Piecewise linearity of the energy with respect to fractional electron removal or addition is a requirement of an electronic structure method that necessitates the presence of a derivative discontinuity at integer electron occupation. Semi-local exchange-correlation (xc) approximations within density functional theory (DFT) fail to reproduce this behavior, giving rise to deviations from linearity with a convex global curvature that is evidence of many-electron, self-interaction error and electron delocalization. Popular functional tuning strategies focus on reproducing piecewise linearity, especially to improve predictions of optical properties. In a divergent approach, Hubbard U-augmented DFT (i.e., DFT+U) treats self-interaction errors by reducing the local curvature of the energy with respect to electron removal or addition from one localized subshell to the surrounding system. Although it has been suggested that DFT+U should simultaneously alleviate global and local curvature in the atomic limit, no detailed study on real systems has been carried out to probe the validity of this statement. In this work, we show when DFT+U should minimize deviations from linearity and demonstrate that a "+U" correction will never worsen the deviation from linearity of the underlying xc approximation. However, we explain varying degrees of efficiency of the approach over 27 octahedral transition metal complexes with respect to transition metal (Sc-Cu) and ligand strength (CO, NH3, and H2O) and investigate select pathological cases where the delocalization error is invisible to DFT+U within an atomic projection framework. Finally, we demonstrate that the global and local curvatures represent different quantities that show opposing behavior with increasing ligand field strength, and we identify where these two may still coincide.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016JChPh.145t4106W','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016JChPh.145t4106W"><span>Exploring connections between statistical mechanics and Green's functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green's function</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Welden, Alicia Rae; Rusakov, Alexander A.; Zgid, Dominika</p> <p>2016-11-01</p> <p>Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature methods, since these methods require an explicit evaluation of multiple excited states in order to account for any finite-temperature effects. Using a Matsubara Green's function formalism remains a viable alternative, since in this formalism it is easier to include thermal effects and to connect the dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. However, despite the promising properties of this formalism, little is known about the multiple solutions of the non-linear equations present in the self-consistent Matsubara formalism and only a few cases involving a full Coulomb Hamiltonian were investigated in the past. Here, to shed some light onto the iterative nature of the Green's function solutions, we self-consistently evaluate the thermodynamic quantities for a one-dimensional (1D) hydrogen solid at various interatomic separations and temperatures using the self-energy approximated to second-order (GF2). At many points in the phase diagram of this system, multiple phases such as a metal and an insulator exist, and we are able to determine the most stable phase from the analysis of Helmholtz energies. Additionally, we show the evolution of the spectrum of 1D boron nitride to demonstrate that GF2 is capable of qualitatively describing the temperature effects influencing the size of the band gap.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5017366','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5017366"><span>Design of an HF-Band RFID System with Multiple Readers and Passive Tags for Indoor Mobile Robot Self-Localization</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Mi, Jian; Takahashi, Yasutake</p> <p>2016-01-01</p> <p>Radio frequency identification (RFID) technology has already been explored for efficient self-localization of indoor mobile robots. A mobile robot equipped with RFID readers detects passive RFID tags installed on the floor in order to locate itself. The Monte-Carlo localization (MCL) method enables the localization of a mobile robot equipped with an RFID system with reasonable accuracy, sufficient robustness and low computational cost. The arrangements of RFID readers and tags and the size of antennas are important design parameters for realizing accurate and robust self-localization using a low-cost RFID system. The design of a likelihood model of RFID tag detection is also crucial for the accurate self-localization. This paper presents a novel design and arrangement of RFID readers and tags for indoor mobile robot self-localization. First, by considering small-sized and large-sized antennas of an RFID reader, we show how the design of the likelihood model affects the accuracy of self-localization. We also design a novel likelihood model by taking into consideration the characteristics of the communication range of an RFID system with a large antenna. Second, we propose a novel arrangement of RFID tags with eight RFID readers, which results in the RFID system configuration requiring much fewer readers and tags while retaining reasonable accuracy of self-localization. We verify the performances of MCL-based self-localization realized using the high-frequency (HF)-band RFID system with eight RFID readers and a lower density of RFID tags installed on the floor based on MCL in simulated and real environments. The results of simulations and real environment experiments demonstrate that our proposed low-cost HF-band RFID system realizes accurate and robust self-localization of an indoor mobile robot. PMID:27483279</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27483279','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27483279"><span>Design of an HF-Band RFID System with Multiple Readers and Passive Tags for Indoor Mobile Robot Self-Localization.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Mi, Jian; Takahashi, Yasutake</p> <p>2016-07-29</p> <p>Radio frequency identification (RFID) technology has already been explored for efficient self-localization of indoor mobile robots. A mobile robot equipped with RFID readers detects passive RFID tags installed on the floor in order to locate itself. The Monte-Carlo localization (MCL) method enables the localization of a mobile robot equipped with an RFID system with reasonable accuracy, sufficient robustness and low computational cost. The arrangements of RFID readers and tags and the size of antennas are important design parameters for realizing accurate and robust self-localization using a low-cost RFID system. The design of a likelihood model of RFID tag detection is also crucial for the accurate self-localization. This paper presents a novel design and arrangement of RFID readers and tags for indoor mobile robot self-localization. First, by considering small-sized and large-sized antennas of an RFID reader, we show how the design of the likelihood model affects the accuracy of self-localization. We also design a novel likelihood model by taking into consideration the characteristics of the communication range of an RFID system with a large antenna. Second, we propose a novel arrangement of RFID tags with eight RFID readers, which results in the RFID system configuration requiring much fewer readers and tags while retaining reasonable accuracy of self-localization. We verify the performances of MCL-based self-localization realized using the high-frequency (HF)-band RFID system with eight RFID readers and a lower density of RFID tags installed on the floor based on MCL in simulated and real environments. The results of simulations and real environment experiments demonstrate that our proposed low-cost HF-band RFID system realizes accurate and robust self-localization of an indoor mobile robot.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1998APS..GEC.FT303C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1998APS..GEC.FT303C"><span>A transport model for non-local heating of electrons in ICP reactors</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Chang, C. H.; Bose, Deepak</p> <p>1998-10-01</p> <p>A new model has been developed for non-local heating of electrons in ICP reactors, based on a hydrodynamic approach. The model has been derived using the electron momentum conservation in azimuthal direction with electromagnetic and frictional forces respectively as driving force and damper of harmonic oscillatory motion of electrons. The resulting transport equations include the convection of azimuthal electron momentum in radial and axial directions, thereby accounting for the non-local effects. The azimuthal velocity of electrons and the resulting electrical current are coupled to the Maxwell's relations, thus forming a self-consistent model for non-local heating. This model is being implemented along with a set of Navier-Stokes equations for plasma dynamics and gas flow to simulate low-pressure (few mTorr's) ICP discharges. Characteristics of nitrogen plasma in a TCP 300mm etch reactor is being studied. The results will be compared against the available Langmuir probe measurements [Collison et al. JVST-A 16(1),1998].</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1399486-better-band-gaps-wide-gap-semiconductors-from-locally-corrected-exchange-correlation-potential-nearly-eliminates-self-interaction-errors','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1399486-better-band-gaps-wide-gap-semiconductors-from-locally-corrected-exchange-correlation-potential-nearly-eliminates-self-interaction-errors"><span>Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Singh, Prashant; Harbola, Manoj K.; Johnson, Duane D.</p> <p>2017-09-08</p> <p>Here, this work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (more » $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ ) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018SPIE10615E..2NZ','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018SPIE10615E..2NZ"><span>Grayscale inhomogeneity correction method for multiple mosaicked electron microscope images</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Zhou, Fangxu; Chen, Xi; Sun, Rong; Han, Hua</p> <p>2018-04-01</p> <p>Electron microscope image stitching is highly desired to acquire microscopic resolution images of large target scenes in neuroscience. However, the result of multiple Mosaicked electron microscope images may exist severe gray scale inhomogeneity due to the instability of the electron microscope system and registration errors, which degrade the visual effect of the mosaicked EM images and aggravate the difficulty of follow-up treatment, such as automatic object recognition. Consequently, the grayscale correction method for multiple mosaicked electron microscope images is indispensable in these areas. Different from most previous grayscale correction methods, this paper designs a grayscale correction process for multiple EM images which tackles the difficulty of the multiple images monochrome correction and achieves the consistency of grayscale in the overlap regions. We adjust overall grayscale of the mosaicked images with the location and grayscale information of manual selected seed images, and then fuse local overlap regions between adjacent images using Poisson image editing. Experimental result demonstrates the effectiveness of our proposed method.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/25583181','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/25583181"><span>Two-Electron Transfer Pathways.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Lin, Jiaxing; Balamurugan, D; Zhang, Peng; Skourtis, Spiros S; Beratan, David N</p> <p>2015-06-18</p> <p>The frontiers of electron-transfer chemistry demand that we develop theoretical frameworks to describe the delivery of multiple electrons, atoms, and ions in molecular systems. When electrons move over long distances through high barriers, where the probability for thermal population of oxidized or reduced bridge-localized states is very small, the electrons will tunnel from the donor (D) to acceptor (A), facilitated by bridge-mediated superexchange interactions. If the stable donor and acceptor redox states on D and A differ by two electrons, it is possible that the electrons will propagate coherently from D to A. While structure-function relations for single-electron superexchange in molecules are well established, strategies to manipulate the coherent flow of multiple electrons are largely unknown. In contrast to one-electron superexchange, two-electron superexchange involves both one- and two-electron virtual intermediate states, the number of virtual intermediates increases very rapidly with system size, and multiple classes of pathways interfere with one another. In the study described here, we developed simple superexchange models for two-electron transfer. We explored how the bridge structure and energetics influence multielectron superexchange, and we compared two-electron superexchange interactions to single-electron superexchange. Multielectron superexchange introduces interference between singly and doubly oxidized (or reduced) bridge virtual states, so that even simple linear donor-bridge-acceptor systems have pathway topologies that resemble those seen for one-electron superexchange through bridges with multiple parallel pathways. The simple model systems studied here exhibit a richness that is amenable to experimental exploration by manipulating the multiple pathways, pathway crosstalk, and changes in the number of donor and acceptor species. The features that emerge from these studies may assist in developing new strategies to deliver multiple electrons in condensed-phase redox systems, including multiple-electron redox species, multimetallic/multielectron redox catalysts, and multiexciton excited states.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5059442','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5059442"><span>Self-amplified photo-induced gap quenching in a correlated electron material</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Mathias, S.; Eich, S.; Urbancic, J.; Michael, S.; Carr, A. V.; Emmerich, S.; Stange, A.; Popmintchev, T.; Rohwer, T.; Wiesenmayer, M.; Ruffing, A.; Jakobs, S.; Hellmann, S.; Matyba, P.; Chen, C.; Kipp, L.; Bauer, M.; Kapteyn, H. C.; Schneider, H. C.; Rossnagel, K.; Murnane, M. M.; Aeschlimann, M.</p> <p>2016-01-01</p> <p>Capturing the dynamic electronic band structure of a correlated material presents a powerful capability for uncovering the complex couplings between the electronic and structural degrees of freedom. When combined with ultrafast laser excitation, new phases of matter can result, since far-from-equilibrium excited states are instantaneously populated. Here, we elucidate a general relation between ultrafast non-equilibrium electron dynamics and the size of the characteristic energy gap in a correlated electron material. We show that carrier multiplication via impact ionization can be one of the most important processes in a gapped material, and that the speed of carrier multiplication critically depends on the size of the energy gap. In the case of the charge-density wave material 1T-TiSe2, our data indicate that carrier multiplication and gap dynamics mutually amplify each other, which explains—on a microscopic level—the extremely fast response of this material to ultrafast optical excitation. PMID:27698341</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018Nanot..29A5204B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018Nanot..29A5204B"><span>Size-dependent single electron transfer and semi-metal-to-insulator transitions in molecular metal oxide electronics</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Balliou, Angelika; Bouroushian, Mirtat; Douvas, Antonios M.; Skoulatakis, George; Kennou, Stella; Glezos, Nikos</p> <p>2018-07-01</p> <p>All-inorganic self-arranged molecular transition metal oxide hyperstructures based on polyoxometalate molecules (POMs) are fabricated and tested as electronically tunable components in emerging electronic devices. POM hyperstructures reveal great potential as charging nodes of tunable charging level for molecular memories and as enhancers of interfacial electron/hole injection for photovoltaic stacks. STM, UPS, UV–vis spectroscopy and AFM measurements show that this functionality stems from the films’ ability to structurally tune their HOMO–LUMO levels and electron localization length at room temperature. By adapting POM nanocluster size in solution, self-doping and current modulation of four orders of magnitude is monitored on a single nanocluster on SiO2 at voltages as low as 3 Volt. Structurally driven insulator-to-semi-metal transitions and size-dependent current regulation through single electron tunneling are demonstrated and examined with respect to the stereochemical and electronic structure of the molecular entities. This extends the value of self-assembly as a tool for correlation length and electronic properties tuning and demonstrate POM hyperstructures’ plausibility for on-chip molecular electronics operative at room temperature.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29648551','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29648551"><span>Size-dependent single electron transfer and semi-metal-to-insulator transitions in molecular metal oxide electronics.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Balliou, Angelika; Bouroushian, Mirtat; Douvas, Antonios M; Skoulatakis, George; Kennou, Stella; Glezos, Nikos</p> <p>2018-07-06</p> <p>All-inorganic self-arranged molecular transition metal oxide hyperstructures based on polyoxometalate molecules (POMs) are fabricated and tested as electronically tunable components in emerging electronic devices. POM hyperstructures reveal great potential as charging nodes of tunable charging level for molecular memories and as enhancers of interfacial electron/hole injection for photovoltaic stacks. STM, UPS, UV-vis spectroscopy and AFM measurements show that this functionality stems from the films' ability to structurally tune their HOMO-LUMO levels and electron localization length at room temperature. By adapting POM nanocluster size in solution, self-doping and current modulation of four orders of magnitude is monitored on a single nanocluster on SiO 2 at voltages as low as 3 Volt. Structurally driven insulator-to-semi-metal transitions and size-dependent current regulation through single electron tunneling are demonstrated and examined with respect to the stereochemical and electronic structure of the molecular entities. This extends the value of self-assembly as a tool for correlation length and electronic properties tuning and demonstrate POM hyperstructures' plausibility for on-chip molecular electronics operative at room temperature.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2010APS..MART16007S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2010APS..MART16007S"><span>Charge and energy transports via poly-phenylacetylene based dendrimers</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Shin, Yongwoo; Li, Minghai; Lin, Xi</p> <p>2010-03-01</p> <p>Poly-Phenylacetylene (PPA) is widely used in photoconductivity, photoluminescence, and light harvesting applications. In this work, we investigate the charge and exciton transport energetics and mechanisms in the PPA-based dendrimers using our recently developed adapted Su-Schrieffer-Heeger (SSH) model Hamiltonians and ab initio Hartree-Fock (HF) calculations. We found both doping and photo-excitation lead to the formation of optical phonon dressed pi electron states, namely the self-localized polarons, in the energy gap. Independent from their origins, these polarons can be self-trapped at multiple lattice locations along the PPA chain, and migrate from one to the next with an activation barrier of ˜0.006 eV, slightly higher than the corresponding barrier found in trans-polyacetylene. The PPA-based dendrimers can be constructed via the meta-positions of phenyl rings. In this case, we found the dendrimer junctions form attractive potential wells for both polarons and excitons, and the width and height of these junction potential wells can be controlled by the geometry of the dendrimers.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2012JPhCS.367a2012B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2012JPhCS.367a2012B"><span>Compliant energy and momentum conservation in NEGF simulation of electron-phonon scattering in semiconductor nano-wire transistors</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Barker, J. R.; Martinez, A.; Aldegunde, M.</p> <p>2012-05-01</p> <p>The modelling of spatially inhomogeneous silicon nanowire field-effect transistors has benefited from powerful simulation tools built around the Keldysh formulation of non-equilibrium Green function (NEGF) theory. The methodology is highly efficient for situations where the self-energies are diagonal (local) in space coordinates. It has thus been common practice to adopt diagonality (locality) approximations. We demonstrate here that the scattering kernel that controls the self-energies for electron-phonon interactions is generally non-local on the scale of at least a few lattice spacings (and thus within the spatial scale of features in extreme nano-transistors) and for polar optical phonon-electron interactions may be very much longer. It is shown that the diagonality approximation strongly under-estimates the scattering rates for scattering on polar optical phonons. This is an unexpected problem in silicon devices but occurs due to strong polar SO phonon-electron interactions extending into a narrow silicon channel surrounded by high kappa dielectric in wrap-round gate devices. Since dissipative inelastic scattering is already a serious problem for highly confined devices it is concluded that new algorithms need to be forthcoming to provide appropriate and efficient NEGF tools.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_1");'>1</a></li> <li><a href="#" onclick='return showDiv("page_2");'>2</a></li> <li class="active"><span>3</span></li> <li><a href="#" onclick='return showDiv("page_4");'>4</a></li> <li><a href="#" onclick='return showDiv("page_5");'>5</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_3 --> <div id="page_4" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_2");'>2</a></li> <li><a href="#" onclick='return showDiv("page_3");'>3</a></li> <li class="active"><span>4</span></li> <li><a href="#" onclick='return showDiv("page_5");'>5</a></li> <li><a href="#" onclick='return showDiv("page_6");'>6</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="61"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016NatCo...710752W','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016NatCo...710752W"><span>Directed block copolymer self-assembly implemented via surface-embedded electrets</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Wu, Mei-Ling; Wang, Dong; Wan, Li-Jun</p> <p>2016-02-01</p> <p>Block copolymer (BCP) nanolithography is widely recognized as a promising complementary approach to circumvent the feature size limits of conventional photolithography. The directed self-assembly of BCP thin film to form ordered nanostructures with controlled orientation and localized pattern has been the key challenge for practical nanolithography applications. Here we show that BCP nanopatterns can be directed on localized surface electrets defined by electron-beam irradiation to realize diverse features in a simple, effective and non-destructive manner. Charged electrets can generate a built-in electric field in BCP thin film and induce the formation of perpendicularly oriented microdomain of BCP film. The electret-directed orientation control of BCP film can be either integrated with mask-based patterning technique or realized by electron-beam direct-writing method to fabricate microscale arbitrary lateral patterns down to single BCP cylinder nanopattern. The electret-directed BCP self-assembly could provide an alternative means for BCP-based nanolithography, with high resolution.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014JGRA..119.2298L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014JGRA..119.2298L"><span>New aspects of the ionospheric response to the October 2003 superstorms from multiple-satellite observations</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Lei, Jiuhou; Wang, Wenbin; Burns, Alan G.; Yue, Xinan; Dou, Xiankang; Luan, Xiaoli; Solomon, Stanley C.; Liu, Yong C.-M.</p> <p>2014-03-01</p> <p>The total electron content (TEC) data measured by the Jason, CHAMP, GRACE, and SAC-C satellites, the in situ electron densities from CHAMP and GRACE, and the vertical E × B drifts from the ROCSAT, have been utilized to examine the ionospheric response to the October 2003 superstorms. The combination of observations from multiple satellites provides a unique global view of ionospheric storm effects, especially over the Pacific Ocean and American regions, which were under sunlit conditions during the main phases of the October 2003 superstorms. The main results of this study are as follows: (1) There were substantial increases in TEC in the daytime at low and middle latitudes during both superstorms. (2) The enhancements were greater during the 30 October superstorm and occurred over a wider range of local times. (3) They also tended to peak at earlier local times during this second event. (4) These TEC enhancement events occurred at the local times when there were enhancements in the upward vertical drift. (5) The strong upward vertical drifts are attributed to penetration electric fields, suggesting that these penetration electric fields played a significant role in the electron density enhancements during these superstorms. Overall, the main contribution of this study is the simultaneous view of the storm time ionospheric response from multiple satellites, and the association of local time differences in ionospheric plasma response with measured vertical drift variations.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/servlets/purl/1343758','DOE-PATENT-XML'); return false;" href="https://www.osti.gov/servlets/purl/1343758"><span>Strain mapping in TEM using precession electron diffraction</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/doepatents">DOEpatents</a></p> <p>Taheri, Mitra Lenore; Leff, Asher Calvin</p> <p>2017-02-14</p> <p>A sample material is scanned with a transmission electron microscope (TEM) over multiple steps having a predetermined size at a predetermined angle. Each scan at a predetermined step and angle is compared to a template, wherein the template is generated from parameters of the material and the scanning. The data is then analyzed using local mis-orientation mapping and/or Nye's tensor analysis to provide information about local strain states.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2011JPSJ...80e3706N','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2011JPSJ...80e3706N"><span>Self-Interaction Corrected Electronic Structure and Energy Gap of CuAlO2 beyond Local Density Approximation</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Nakanishi, Akitaka</p> <p>2011-05-01</p> <p>We implemented a self-interaction correction (SIC) into first-principles calculation code to go beyond local density approximation and applied it to CuAlO2. Our simulation shows that the valence band width calculated within the SIC is narrower than that calculated without the SIC because the SIC makes the d-band potential deeper. The energy gap calculated within the SIC expands and is close to experimental data.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22025579-self-organization-self-limitation-high-power-impulse-magnetron-sputtering','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22025579-self-organization-self-limitation-high-power-impulse-magnetron-sputtering"><span>Self-organization and self-limitation in high power impulse magnetron sputtering</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Anders, Andre</p> <p></p> <p>The plasma over the racetrack in high power impulse magnetron sputtering develops in traveling ionization zones. Power densities can locally reach 10{sup 9} W/m{sup 2}, which is much higher than usually reported. Ionization zones move because ions are 'evacuated' by the electric field, exposing neutrals to magnetically confined, drifting electrons. Drifting secondary electrons amplify ionization of the same ionization zone where the primary ions came from, while sputtered and outgassing atoms are supplied to the following zone(s). Strong density gradients parallel to the target disrupt electron confinement: a negative feedback mechanism that stabilizes ionization runaway.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://hdl.handle.net/2060/20040086877','NASA-TRS'); return false;" href="http://hdl.handle.net/2060/20040086877"><span>Predictive Multiple Model Switching Control with the Self-Organizing Map</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Motter, Mark A.</p> <p>2000-01-01</p> <p>A predictive, multiple model control strategy is developed by extension of self-organizing map (SOM) local dynamic modeling of nonlinear autonomous systems to a control framework. Multiple SOMs collectively model the global response of a nonautonomous system to a finite set of representative prototype controls. Each SOM provides a codebook representation of the dynamics corresponding to a prototype control. Different dynamic regimes are organized into topological neighborhoods where the adjacent entries in the codebook represent the global minimization of a similarity metric. The SOM is additionally employed to identify the local dynamical regime, and consequently implements a switching scheme that selects the best available model for the applied control. SOM based linear models are used to predict the response to a larger family of control sequences which are clustered on the representative prototypes. The control sequence which corresponds to the prediction that best satisfies the requirements on the system output is applied as the external driving signal.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1982SSCom..42..701Z','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1982SSCom..42..701Z"><span>Self-consistent calculations for the electronic structure of a vacancy in copper. A solution of the embedding problem</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Zeller, R.; Braspenning, P. J.</p> <p>1982-06-01</p> <p>The charge density and the local density of states for a vacancy in Cu and for the first shell of Cu neighbours are calculated by the KKR-Green's function technique. The muffin-tin potentials for the vacancy and the neighbour shell atoms are determined self-consistently in the local density approximation of density functional theory. By the use of the proper host Green's function the embedding of this cluster of 13 perturbed muffin-tins into the infinite array of bulk Cu muffin-tin potentials is described rigorously, thus representing a solution of the embedding problem. The calculations demonstrate a rather large charge transfer of 1.1 electrons from the first neighbour shell to the vacancy.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2004JCrGr.270..505C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2004JCrGr.270..505C"><span>Self-catalytic branch growth of SnO 2 nanowire junctions</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Chen, Y. X.; Campbell, L. J.; Zhou, W. L.</p> <p>2004-10-01</p> <p>Multiple branched SnO2 nanowire junctions have been synthesized by thermal evaporation of SnO powder. Their nanostructures were studied by transmission electron microscopy and field emission scanning electron microcopy. It was observed that Sn nanoparticles generated from decomposition of the SnO powder acted as self-catalysts to control the SnO2 nanojunction growth. Orthorhombic SnO2 was found as a dominate phase in nanojunction growth instead of rutile structure. The branches and stems of nanojunctions were found to be an epitaxial growth by electron diffraction analysis and high-resolution electron microscopy observation. The growth directions of the branched SnO2 nanojunctions were along the orthorhombic [1 1 0] and [ 1 1 bar 0 ] . A self-catalytic vapor-liquid-solid growth mechanism is proposed to describe the growth process of the branched SnO2 nanowire junctions.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22599884-plasma-electron-hole-kinematics-momentum-conservation','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22599884-plasma-electron-hole-kinematics-momentum-conservation"><span>Plasma electron hole kinematics. I. Momentum conservation</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Hutchinson, I. H.; Zhou, C.</p> <p></p> <p>We analyse the kinematic properties of a plasma electron hole: a non-linear self-sustained localized positive electric potential perturbation, trapping electrons, which behaves as a coherent entity. When a hole accelerates or grows in depth, ion and electron plasma momentum is changed both within the hole and outside, by an energization process we call jetting. We present a comprehensive analytic calculation of the momentum changes of an isolated general one-dimensional hole. The conservation of the total momentum gives the hole's kinematics, determining its velocity evolution. Our results explain many features of the behavior of hole speed observed in numerical simulations, includingmore » self-acceleration at formation, and hole pushing and trapping by ion streams.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22493096-impurity-limited-resistance-phase-interference-localized-impurities-under-quasi-one-dimensional-nano-structures','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22493096-impurity-limited-resistance-phase-interference-localized-impurities-under-quasi-one-dimensional-nano-structures"><span>Impurity-limited resistance and phase interference of localized impurities under quasi-one dimensional nano-structures</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Sano, Nobuyuki, E-mail: sano@esys.tsukuba.ac.jp</p> <p>2015-12-28</p> <p>The impurity-limited resistance and the effect of the phase interference among localized multiple impurities in the quasi-one dimensional (quasi-1D) nanowire structures are systematically investigated under the framework of the scattering theory. We derive theoretical expressions of the impurity-limited resistance in the nanowire under the linear response regime from the Landauer formula and from the Boltzmann transport equation (BTE) with the relaxation time approximation. We show that the formula from the BTE exactly coincides with that from the Landauer approach with the weak-scattering limit when the energy spectrum of the in-coming electrons from the reservoirs is narrow and, thus, point outmore » a possibility that the distinction of the impurity-limited resistances derived from the Landauer formula and that of the BTE could be made clear. The derived formulas are applied to the quasi-1D nanowires doped with multiple localized impurities with short-range scattering potential and the validity of various approximations on the resistance are discussed. It is shown that impurity scattering becomes so strong under the nanowire structures that the weak-scattering limit breaks down in most cases. Thus, both phase interference and phase randomization simultaneously play a crucial role in determining the impurity-limited resistance even under the fully coherent framework. When the impurity separation along the wire axis direction is small, the constructive phase interference dominates and the resistance is much greater than the average resistance. As the separation becomes larger, however, it approaches the series resistance of the single-impurity resistance due to the phase randomization. Furthermore, under the uniform configuration of impurities, the space-average resistance of multiple impurities at room temperature is very close to the series resistance of the single-impurity resistance, and thus, each impurity could be regarded as an independent scattering center. The physical origin of this “self-averaging” under the fully coherent environments is attributed to the broadness of the energy spectrum of the in-coming electrons from the reservoirs.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3329630','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3329630"><span>Scaling in cognitive performance reflects multiplicative multifractal cascade dynamics</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Stephen, Damian G.; Anastas, Jason R.; Dixon, James A.</p> <p>2012-01-01</p> <p>Self-organized criticality purports to build multi-scaled structures out of local interactions. Evidence of scaling in various domains of biology may be more generally understood to reflect multiplicative interactions weaving together many disparate scales. The self-similarity of power-law scaling entails homogeneity: fluctuations distribute themselves similarly across many spatial and temporal scales. However, this apparent homogeneity can be misleading, especially as it spans more scales. Reducing biological processes to one power-law relationship neglects rich cascade dynamics. We review recent research into multifractality in executive-function cognitive tasks and propose that scaling reflects not criticality but instead interactions across multiple scales and among fluctuations of multiple sizes. PMID:22529819</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22597802-three-dimensional-particle-cell-simulation-gain-saturation-effect-microchannel-plate','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22597802-three-dimensional-particle-cell-simulation-gain-saturation-effect-microchannel-plate"><span>Three-dimensional particle-in-cell simulation on gain saturation effect of microchannel plate</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Wang, Qiangqiang; Yuan, Zheng; Cao, Zhurong, E-mail: cao33jin@aliyun.com</p> <p></p> <p>We present here the results of the simulation work, using the three-dimensional particle-in-cell method, on the performance of the lead glass microchannel plate under saturated state. We calculated the electron cascade process with different DC bias voltages under both self-consistent condition and non-self-consistent condition. The comparative results have demonstrated that the strong self-consistent field can suppress the cascade process and make the microchannel plate saturated. The simulation results were also compared to the experimental data and good agreement was obtained. The simulation results also show that the electron multiplication process in the channel is accompanied by the buildup process ofmore » positive charges in the channel wall. Though the interactions among the secondary electron cloud in the channel, the positive charges in the channel wall, and the external acceleration field can make the electron-surface collision more frequent, the collision energy will be inevitably reduced, thus the electron gain will also be reduced.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015PhRvB..91w5429S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015PhRvB..91w5429S"><span>Electron localization and optical absorption of polygonal quantum rings</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Sitek, Anna; Serra, Llorenç; Gudmundsson, Vidar; Manolescu, Andrei</p> <p>2015-06-01</p> <p>We investigate theoretically polygonal quantum rings and focus mostly on the triangular geometry where the corner effects are maximal. Such rings can be seen as short core-shell nanowires, a generation of semiconductor heterostructures with multiple applications. We show how the geometry of the sample determines the electronic energy spectrum, and also the localization of electrons, with effects on the optical absorption. In particular, we show that irrespective of the ring shape low-energy electrons are always attracted by corners and are localized in their vicinity. The absorption spectrum in the presence of a magnetic field shows only two peaks within the corner-localized state domain, each associated with different circular polarization. This picture may be changed by an external electric field which allows previously forbidden transitions, and thus enables the number of corners to be determined. We show that polygonal quantum rings allow absorption of waves from distant ranges of the electromagnetic spectrum within one sample.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=2447848','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=2447848"><span>Challenges of self-reported medical conditions and electronic medical records among members of a large military cohort</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Smith, Besa; Chu, Laura K; Smith, Tyler C; Amoroso, Paul J; Boyko, Edward J; Hooper, Tomoko I; Gackstetter, Gary D; Ryan, Margaret AK</p> <p>2008-01-01</p> <p>Background Self-reported medical history data are frequently used in epidemiological studies. Self-reported diagnoses may differ from medical record diagnoses due to poor patient-clinician communication, self-diagnosis in the absence of a satisfactory explanation for symptoms, or the "health literacy" of the patient. Methods The US Department of Defense military health system offers a unique opportunity to evaluate electronic medical records with near complete ascertainment while on active duty. This study compared 38 self-reported medical conditions to electronic medical record data in a large population-based US military cohort. The objective of this study was to better understand challenges and strengths in self-reporting of medical conditions. Results Using positive and negative agreement statistics for less-prevalent conditions, near-perfect negative agreement and moderate positive agreement were found for the 38 diagnoses. Conclusion This report highlights the challenges of using self-reported medical data and electronic medical records data, but illustrates that agreement between the two data sources increases with increased surveillance period of medical records. Self-reported medical data may be sufficient for ruling out history of a particular condition whereas prevalence studies may be best served by using an objective measure of medical conditions found in electronic healthcare records. Defining medical conditions from multiple sources in large, long-term prospective cohorts will reinforce the value of the study, particularly during the initial years when prevalence for many conditions may still be low. PMID:18644098</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018JPhD...51a5304T','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018JPhD...51a5304T"><span>Dynamics of photogenerated carriers near magnetic field driven quantum phase transition in aperiodic multiple quantum wells</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Tito, M. A.; Pusep, Yu A.</p> <p>2018-01-01</p> <p>Time-resolved magneto-photoluminescence was employed to study the magnetic field induced quantum phase transition separating two phases with different distributions of electrons over quantum wells in an aperiodic multiple quantum well, embedded in a wide AlGaAs parabolic quantum well. Intensities, broadenings and recombination times attributed to the photoluminescence lines emitted from individual quantum wells of the multiple quantum well structure were measured as a function of the magnetic field near the transition. The presented data manifest themselves to the magnetic field driven migration of the free electrons between the quantum wells of the studied multiple quantum well structure. The observed charge transfer was found to influence the screening of the multiple quantum well and disorder potentials. Evidence of the localization of the electrons in the peripheral quantum wells in strong magnetic field is presented.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2007APS..MARJ19008H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2007APS..MARJ19008H"><span>How localized is ``local?'' Efficiency vs. accuracy of O(N) domain decomposition in local orbital based all-electron electronic structure theory</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Havu, Vile; Blum, Volker; Scheffler, Matthias</p> <p>2007-03-01</p> <p>Numeric atom-centered local orbitals (NAO) are efficient basis sets for all-electron electronic structure theory. The locality of NAO's can be exploited to render (in principle) all operations of the self-consistency cycle O(N). This is straightforward for 3D integrals using domain decomposition into spatially close subsets of integration points, enabling critical computational savings that are effective from ˜tens of atoms (no significant overhead for smaller systems) and make large systems (100s of atoms) computationally feasible. Using a new all-electron NAO-based code,^1 we investigate the quantitative impact of exploiting this locality on two distinct classes of systems: Large light-element molecules [Alanine-based polypeptide chains (Ala)n], and compact transition metal clusters. Strict NAO locality is achieved by imposing a cutoff potential with an onset radius rc, and exploited by appropriately shaped integration domains (subsets of integration points). Conventional tight rc<= 3å have no measurable accuracy impact in (Ala)n, but introduce inaccuracies of 20-30 meV/atom in Cun. The domain shape impacts the computational effort by only 10-20 % for reasonable rc. ^1 V. Blum, R. Gehrke, P. Havu, V. Havu, M. Scheffler, The FHI Ab Initio Molecular Simulations (aims) Project, Fritz-Haber-Institut, Berlin (2006).</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017APS..DPPN11181A','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017APS..DPPN11181A"><span>Laboratory observation of multiple double layer resembling space plasma double layer</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Alex, Prince; Arumugam, Saravanan; Sinha, Suraj</p> <p>2017-10-01</p> <p>Perceptible double layer consisting of more than one layers were produced in laboratory using a double discharge plasma setup. The confinement of oppositely charged particles in each layer with sharply defined luminous boarder is attributed to the self-organization scenario. This structure is generated in front of a positively biased electrode when the electron drift velocity (νd) exceeds 1.3 times the electron thermal velocity (νte) . Stable multiple double layer structures were observed only between 1.3 νte <=νd <= 3 νte. At νd = 1.3 νte, oscillations were excited in the form of large amplitude burst followed by a high frequency stable oscillation. Beyond νd = 3 νte, multiple double layer begins to collapse which is characterized by an emergence in turbulence. Long range dependence in the corresponding electrostatic potential fluctuations indicates the role of self-organized criticality in the emergence of turbulence. The algebraic decaying tale of the autocorrelation function and power law behavior in the power spectrum are consistent with the observation.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1430130-self-amplified-photo-induced-gap-quenching-correlated-electron-material','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1430130-self-amplified-photo-induced-gap-quenching-correlated-electron-material"><span>Self-amplified photo-induced gap quenching in a correlated electron material</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Mathias, S.; Eich, S.; Urbancic, J.; ...</p> <p>2016-10-04</p> <p>Capturing the dynamic electronic band structure of a correlated material presents a powerful capability for uncovering the complex couplings between the electronic and structural degrees of freedom. When combined with ultrafast laser excitation, new phases of matter can result, since far-from-equilibrium excited states are instantaneously populated. Here, we elucidate a general relation between ultrafast non-equilibrium electron dynamics and the size of the characteristic energy gap in a correlated electron material. Here, we show that carrier multiplication via impact ionization can be one of the most important processes in a gapped material, and that the speed of carrier multiplication critically dependsmore » on the size of the energy gap. In the case of the charge-density wave material 1T-TiSe 2, our data indicate that carrier multiplication and gap dynamics mutually amplify each other, which explains—on a microscopic level—the extremely fast response of this material to ultrafast optical excitation.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/servlets/purl/7237265','SCIGOV-STC'); return false;" href="https://www.osti.gov/servlets/purl/7237265"><span>Electronic structure of metals and semiconductors: bulk, surface, and interface properties</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Louie, S.G.S.</p> <p>1976-09-01</p> <p>A theoretical study of the electronic structure of various metals and semiconductors is presented with the emphasis on understanding the properties of these materials when they are subjected to extreme conditions and in various different configurations. Among the bulk systems studied, the properties of cesium under high pressure are discussed in terms of the electronic structure calculated at various cell volumes using the pseudopotential method. Local fields or umklapp processes in semiconductors are studied within the random phase approximation (RPA). Specifically the dielectric response matrix epsilon/sub GG'/ (q = 0,omega) is evaluated numerically to determine the effects of local-field correctionsmore » in the optical spectrum of Si. Also, some comments on the excitonic mechanism of superconductivity are presented and the role of local fields is discussed. The pseudo-potential method is next extended to calculate the electronic structure of a transition metal Nb. The calculation is performed self-consistently with the use of a non-local ionic potential determined from atomic spectra. Finally the theory of the superconducting transition temperature T/sub c/ is discussed in the strong-coupling formulation of the BCS theory. The Eliashberg equations in the Matsubara representation are solved analytically and a general T/sub c/ equation is obtained. A new method is developed using pseudopotentials in a self-consistent manner to describe non-periodic systems. The method is applicable to localized configurations such as molecules, surfaces, impurities, vacancies, finite chains of atoms, adsorbates, and solid interfaces. Specific applications to surfaces, metal-semiconductor interfaces and vacancies are presented.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27908114','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27908114"><span>Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Womack, James C; Mardirossian, Narbe; Head-Gordon, Martin; Skylaris, Chris-Kriton</p> <p>2016-11-28</p> <p>Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerical quadrature. Presently, the most sophisticated and flexible semi-local functionals are members of the meta-generalized-gradient approximation (meta-GGA) family, and depend upon the kinetic energy density, τ, in addition to the charge density and its gradient. In order to extend the theoretical and computational advantages of τ-dependent meta-GGA functionals to large-scale DFT calculations on thousands of atoms, we have implemented support for τ-dependent meta-GGA functionals in the ONETEP program. In this paper we lay out the theoretical innovations necessary to implement τ-dependent meta-GGA functionals within ONETEP's linear-scaling formalism. We present expressions for the gradient of the τ-dependent exchange-correlation energy, necessary for direct energy minimization. We also derive the forms of the τ-dependent exchange-correlation potential and kinetic energy density in terms of the strictly localized, self-consistently optimized orbitals used by ONETEP. To validate the numerical accuracy of our self-consistent meta-GGA implementation, we performed calculations using the B97M-V and PKZB meta-GGAs on a variety of small molecules. Using only a minimal basis set of self-consistently optimized local orbitals, we obtain energies in excellent agreement with large basis set calculations performed using other codes. Finally, to establish the linear-scaling computational cost and applicability of our approach to large-scale calculations, we present the outcome of self-consistent meta-GGA calculations on amyloid fibrils of increasing size, up to tens of thousands of atoms.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_2");'>2</a></li> <li><a href="#" onclick='return showDiv("page_3");'>3</a></li> <li class="active"><span>4</span></li> <li><a href="#" onclick='return showDiv("page_5");'>5</a></li> <li><a href="#" onclick='return showDiv("page_6");'>6</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_4 --> <div id="page_5" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_3");'>3</a></li> <li><a href="#" onclick='return showDiv("page_4");'>4</a></li> <li class="active"><span>5</span></li> <li><a href="#" onclick='return showDiv("page_6");'>6</a></li> <li><a href="#" onclick='return showDiv("page_7");'>7</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="81"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016JChPh.145t4114W','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016JChPh.145t4114W"><span>Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Womack, James C.; Mardirossian, Narbe; Head-Gordon, Martin; Skylaris, Chris-Kriton</p> <p>2016-11-01</p> <p>Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerical quadrature. Presently, the most sophisticated and flexible semi-local functionals are members of the meta-generalized-gradient approximation (meta-GGA) family, and depend upon the kinetic energy density, τ, in addition to the charge density and its gradient. In order to extend the theoretical and computational advantages of τ-dependent meta-GGA functionals to large-scale DFT calculations on thousands of atoms, we have implemented support for τ-dependent meta-GGA functionals in the ONETEP program. In this paper we lay out the theoretical innovations necessary to implement τ-dependent meta-GGA functionals within ONETEP's linear-scaling formalism. We present expressions for the gradient of the τ-dependent exchange-correlation energy, necessary for direct energy minimization. We also derive the forms of the τ-dependent exchange-correlation potential and kinetic energy density in terms of the strictly localized, self-consistently optimized orbitals used by ONETEP. To validate the numerical accuracy of our self-consistent meta-GGA implementation, we performed calculations using the B97M-V and PKZB meta-GGAs on a variety of small molecules. Using only a minimal basis set of self-consistently optimized local orbitals, we obtain energies in excellent agreement with large basis set calculations performed using other codes. Finally, to establish the linear-scaling computational cost and applicability of our approach to large-scale calculations, we present the outcome of self-consistent meta-GGA calculations on amyloid fibrils of increasing size, up to tens of thousands of atoms.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://eric.ed.gov/?q=image+AND+alignment&pg=3&id=EJ881019','ERIC'); return false;" href="https://eric.ed.gov/?q=image+AND+alignment&pg=3&id=EJ881019"><span>Change, Changing, and Being Changed: A Study of Self in the Throes of Multiple Accountability Demands</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.eric.ed.gov/ERICWebPortal/search/extended.jsp?_pageLabel=advanced">ERIC Educational Resources Information Center</a></p> <p>Craig, Cheryl</p> <p>2010-01-01</p> <p>Using the narrative inquiry research method, this self-study of my teacher education practices examines the influence of four simultaneous accountability reviews--a national accreditation review, a regional accreditation review, a university system review, and local campus review--on my personal experiences and identity within academia. The…</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018PhRvB..97r4203T','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018PhRvB..97r4203T"><span>Localized-to-extended-states transition below the Fermi level</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Tito, M. A.; Pusep, Yu. A.</p> <p>2018-05-01</p> <p>Time-resolved photoluminescence is employed to examine a transition from localized to extended electron states below the Fermi level in multiple narrow quantum well GaAs/AlGaAs heterostructures, where disorder was generated by interface roughness. Such a transition resembles the metal-insulator transition profoundly investigated by electric transport measurements. An important distinction distinguishes the localized-to-extended-states transition studied here: it takes place below the Fermi level in an electron system with a constant concentration, which implies unchanging Coulomb correlations. Moreover, for such a localized-to-extended-states transition the temperature is shown to be irrelevant. In the insulating regime the magnetic field was found to cause an additional momentum relaxation which considerably enhanced the recombination rate. Thus, we propose a method to explore the evolution of the localized electron states in a system with a fixed disorder and Coulomb interaction.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://www.dtic.mil/docs/citations/AD1004592','DTIC-ST'); return false;" href="http://www.dtic.mil/docs/citations/AD1004592"><span>Local Gate Control of a Carbon Nanotube Double Quantum Dot</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.dtic.mil/">DTIC Science & Technology</a></p> <p></p> <p>2016-04-04</p> <p>Nanotube Double Quantum Dot N. Mason,*† M. J. Biercuk,* C. M. Marcus† We have measured carbon nanotube quantum dots with multiple electro- static gates and...computation. Carbon nanotubes have been considered lead- ing candidates for nanoscale electronic applica- tions (1, 2). Previous measurements of nano- tube...electronics have shown electron confine- ment (quantum dot) effects such as single- electron charging and energy-level quantization (3–5). Nanotube</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/17450883','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/17450883"><span>Structure and dynamics in self-organized C60 fullerenes.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Patnaik, Archita</p> <p>2007-01-01</p> <p>This manuscript on 'structure and dynamics in self-organized C60 fullerenes' has three sections dealing with: (A) pristine C60 aggregate structure and geometry in solvents of varying dielectric constant. Here, using positronium (Ps) as a fundamental probe which maps changes in the local electron density of the microenvironment, the onset concentration for stable C60 aggregate formation and its phase behavior is deduced from the specific interactions of the Ps atom with the surrounding. (B) A novel methanofullerene dyad, based on a hydrophobic (acceptor C60 moiety)-hydrophilic (bridge with benzene and ester functionalities)-hydrophobic (donor didodecyloxybenzene) network is chosen for investigation of characteristic self-assembly it undergoes leading to supramolecular aggregates. The pi-electronic amphiphile, necessitating a critical dielectric constant epsilon > or = 30 in binary THF-water mixtures, dictated the formation of bilayer vesicles as precursors for spherical fractal aggregates upon complete dyad extraction into a more polar water phase. (C) While the molecular orientation is dependent on the packing density, the ordering of the molecular arrangement, indispensable for self-assembly depends on the balance between the structures demanded by inter-molecular and molecule-substrate interactions. The molecular orientation in a monolayer affects the orientation in a multilayer, formed on the monolayer, suggesting the possibility of the latter to act as a template for controlling the structure of the three dimensionally grown self-assembled molecular aggregation. A systematic study on the electronic structure and orientation associated with C60 functionalized aminothiol self-assembled monolayers on Au(111) surface is presented using surface sensitive Ultra-Violet Photoelectron Spectroscopy (UPS) and C-K edge Near-Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy. The results revealed drastic modifications to d-band structure of Au(111) and the electronic structure was found sensitive towards the S-Au interface and the C60 end functional moiety with formation of localized sigma-(S-Au) and sigma(N-C) bonds, respectively. Upon binding C60 to the amine-terminated alkanethiol SAM, a drastically reduced HOMO-LUMO gap of 2.7 eV as compared to a large electronic gap of approximately 8 eV in alkanethiols enables the SAM to be a potential electron transport medium.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018PhRvB..97o5128S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018PhRvB..97o5128S"><span>Local self-energies for V and Pd emergent from a nonlocal LDA+FLEX implementation</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Savrasov, Sergey Y.; Resta, Giacomo; Wan, Xiangang</p> <p>2018-04-01</p> <p>In the spirit of recently developed LDA+U and LDA+DMFT methods, we implement a combination of density functional theory in its local density approximation (LDA) with a k - and ω -dependent self-energy found from diagrammatic fluctuational exchange (FLEX) approximation. The active Hilbert space here is described by the correlated subset of electrons which allows one to tremendously reduce the sizes of the matrices needed to represent charge and spin susceptibilities. The method is perturbative in nature but accounts for both bubble and ladder diagrams and accumulates the physics of momentum-resolved spin fluctuations missing in such popular approach as GW. As an application, we study correlation effects on band structures in V and Pd. The d -electron self-energies emergent from this calculation are found to be remarkably k independent. However, when we compare our calculated electronic mass enhancements against LDA+DMFT, we find that for the longstanding problem of spin fluctuations in Pd, LDA+FLEX delivers a better agreement with experiment, although this conclusion depends on a particular value of the Hubbard U used in the simulation. We also discuss outcomes of a recently proposed combination of k -dependent FLEX with dynamical mean-field theory (DMFT).</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016PhyE...83..358S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016PhyE...83..358S"><span>Multiple mobility edges in a 1D Aubry chain with Hubbard interaction in presence of electric field: Controlled electron transport</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Saha, Srilekha; Maiti, Santanu K.; Karmakar, S. N.</p> <p>2016-09-01</p> <p>Electronic behavior of a 1D Aubry chain with Hubbard interaction is critically analyzed in presence of electric field. Multiple energy bands are generated as a result of Hubbard correlation and Aubry potential, and, within these bands localized states are developed under the application of electric field. Within a tight-binding framework we compute electronic transmission probability and average density of states using Green's function approach where the interaction parameter is treated under Hartree-Fock mean field scheme. From our analysis we find that selective transmission can be obtained by tuning injecting electron energy, and thus, the present model can be utilized as a controlled switching device.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://hdl.handle.net/2060/19840006423','NASA-TRS'); return false;" href="http://hdl.handle.net/2060/19840006423"><span>Self-correcting electronically scanned pressure sensor</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Gross, C. (Inventor)</p> <p>1983-01-01</p> <p>A multiple channel high data rate pressure sensing device is disclosed for use in wind tunnels, spacecraft, airborne, process control, automotive, etc., pressure measurements. Data rates in excess of 100,000 measurements per second are offered with inaccuracies from temperature shifts less than 0.25% (nominal) of full scale over a temperature span of 55 C. The device consists of thirty-two solid state sensors, signal multiplexing electronics to electronically address each sensor, and digital electronic circuitry to automatically correct the inherent thermal shift errors of the pressure sensors and their associated electronics.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014PhyS...89d4013K','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014PhyS...89d4013K"><span>Electronic excitations and self-trapping of electrons and holes in CaSO4</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Kudryavtseva, I.; Klopov, M.; Lushchik, A.; Lushchik, Ch; Maaroos, A.; Pishtshev, A.</p> <p>2014-04-01</p> <p>A first-principles study of the electronic properties of a CaSO4 anhydrite structural phase has been performed. A theoretical estimation for the fundamental band gap (p → s transitions) is Eg = 9.6 eV and a proper threshold for p → d transitions is Epd = 10.8 eV. These values agree with the data obtained for a set of CaSO4 doped with Gd3+, Dy3+, Tm3+ and Tb3+ ions using the methods of low-temperature highly sensitive luminescence and thermoactivation spectroscopy. The results are consistent with theoretical predictions of a possible low-temperature self-trapping of oxygen p-holes. The hopping diffusion of hole polarons starts above ˜40 K and is accompanied by a ˜50-60 K peak of thermally stimulated luminescence of RE3+ ions caused due to the recombination of hole polarons with the electrons localized at RE3+. There is no direct evidence of the self-trapping of heavy d-electrons, however, one can argue that their motion rather differs from that of conduction s-electrons.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1997JChPh.107.8545B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1997JChPh.107.8545B"><span>Characterization of an F-center in an alkali halide cluster</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Bader, R. F. W.; Platts, J. A.</p> <p>1997-11-01</p> <p>The removal of a fluorine atom from its central position in a cubiclike Li14F13+ cluster creates an F-center vacancy that may or may not be occupied by the remaining odd electron. The topology exhibited by the electron density in Li14F12+, the F-center cluster, enables one to make a clear distinction between the two possible forms that the odd electron can assume. If it possesses a separate identity, then a local maximum in the electron density will be found within the vacancy and the F-center will behave quantum mechanically as an open system, bounded by a surface of local zero flux in the gradient vector field of the electron density. If, however, the density of the odd electron is primarily delocalized onto the neighboring ions, then a cage critical point, a local minimum in the density, will be found at the center of the vacancy. Without an associated local maximum, the vacancy has no boundary and is undefined. Self-consistent field (SCF) calculations with geometry optimization of the Li14F13+ cluster and of the doublet state of Li14F12+ show that the creation of the central vacancy has only a minor effect upon the geometry of the cluster, the result of a local maximum in the electron density being formed within the vacancy. Thus the F-center is the physical manifestation of a non-nuclear attractor in the electron density. It is consequently a proper open system with a definable set of properties, the most characteristic being its low kinetic energy per electron. In addition to determining the properties of the F-center, the effect of its formation on the energies, volumes, populations, both electron and spin, and electron localizations of the ions in the cluster are determined.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2008APS..MARU24012U','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2008APS..MARU24012U"><span>Phonon Effects on Charge Transport Through a Two State Molecule</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Ulloa, Sergio E.; Yudiarsah, Efta</p> <p>2008-03-01</p> <p>We study the effect of local and non-local phonon on the transport properties of a molecule model described by two- electronic states. The local phonon interaction is tackled by means of a Lang Firsov transformation [1,2]. The interaction with non-local phonons (phonon-assisted hopping) is considered perturbatively up to the first nonzero order in the self energy. The presence of different kinds of electron-phonon interaction open new transmission channels. In addition to the polaron shift and replicas due to local phonons, non-local phonons cause the appearance of new satellite states around the initial states. In the weak coupling regime of non-local phonon and electrons, states are shifted an amount proportional to square of the interaction. However, in the strong coupling regime, the non-linear effects emerge and display more interesting features on transport properties. Additional features on transport properties due to new transmission channel are shown to appear at finite temperatures. [1] G. D. Mahan, Many-particle physics, 3rd ed. (Plenum Publishers, New York, 2000). [2] R. Gutierrez et al., Phys. Rev. B. 74, 235105 (2006).</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017PhPl...24h3106X','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017PhPl...24h3106X"><span>Dynamics of electron injection in a laser-wakefield accelerator</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Xu, J.; Buck, A.; Chou, S.-W.; Schmid, K.; Shen, B.; Tajima, T.; Kaluza, M. C.; Veisz, L.</p> <p>2017-08-01</p> <p>The detailed temporal evolution of the laser-wakefield acceleration process with controlled injection, producing reproducible high-quality electron bunches, has been investigated. The localized injection of electrons into the wakefield has been realized in a simple way—called shock-front injection—utilizing a sharp drop in plasma density. Both experimental and numerical results reveal the electron injection and acceleration process as well as the electron bunch's temporal properties. The possibility to visualize the plasma wave gives invaluable spatially resolved information about the local background electron density, which in turn allows for an efficient suppression of electron self-injection before the controlled process of injection at the sharp density jump. Upper limits for the electron bunch duration of 6.6 fs FWHM, or 2.8 fs (r.m.s.) were found. These results indicate that shock-front injection not only provides stable and tunable, but also few-femtosecond short electron pulses for applications such as ultrashort radiation sources, time-resolved electron diffraction or for the seeding of further acceleration stages.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018PhyB..536..488P','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018PhyB..536..488P"><span>Correlation effects in superconducting quantum dot systems</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Pokorný, Vladislav; Žonda, Martin</p> <p>2018-05-01</p> <p>We study the effect of electron correlations on a system consisting of a single-level quantum dot with local Coulomb interaction attached to two superconducting leads. We use the single-impurity Anderson model with BCS superconducting baths to study the interplay between the proximity induced electron pairing and the local Coulomb interaction. We show how to solve the model using the continuous-time hybridization-expansion quantum Monte Carlo method. The results obtained for experimentally relevant parameters are compared with results of self-consistent second order perturbation theory as well as with the numerical renormalization group method.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/6617114-local-moment-relaxation-heavy-fermion-compounds','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/6617114-local-moment-relaxation-heavy-fermion-compounds"><span>Local moment relaxation in heavy-fermion compounds</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Simanek, E.; Sasahara, K.</p> <p>1987-02-01</p> <p>The Korringa relaxation rate for a local moment of an impurity in a heavy fermion compound is calculated using the model of Yoshimori and Kasai. Consistent with the recent ESR data for local moments in UBe/sub 13/, the relaxation rate is found to be unaffected by the heavy fermion renormalizations. This result can be traced to the single-site approximation and the weak k dependence of the conduction electron self-energy.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/servlets/purl/1420087','SCIGOV-STC'); return false;" href="https://www.osti.gov/servlets/purl/1420087"><span>LSMS</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Eisenbach, Markus; Li, Ying Wai; Liu, Xianglin</p> <p>2017-12-01</p> <p>LSMS is a first principles, Density Functional theory based, electronic structure code targeted mainly at materials applications. LSMS calculates the local spin density approximation to the diagonal part of the electron Green's function. The electron/spin density and energy are easily determined once the Green's function is known. Linear scaling with system size is achieved in the LSMS by using several unique properties of the real space multiple scattering approach to the Green's function.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.epa.gov/cromerr/introduction-background-cromerr','PESTICIDES'); return false;" href="https://www.epa.gov/cromerr/introduction-background-cromerr"><span>Introduction: Background on CROMERR</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.epa.gov/pesticides/search.htm">EPA Pesticide Factsheets</a></p> <p></p> <p></p> <p>This self-directed, online course is designed for states, tribes, and local governments that administer EPA-authorized programs under Title 40 of the Code of Federal Regulations (40 CFR) and accept or wish to accept electronic reports.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2012APS..DPPCP8079C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2012APS..DPPCP8079C"><span>Non-local electron transport validation using 2D DRACO simulations</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Cao, Duc; Chenhall, Jeff; Moll, Eli; Prochaska, Alex; Moses, Gregory; Delettrez, Jacques; Collins, Tim</p> <p>2012-10-01</p> <p>Comparison of 2D DRACO simulations, using a modified versionfootnotetextprivate communications with M. Marinak and G. Zimmerman, LLNL. of the Schurtz, Nicolai and Busquet (SNB) algorithmfootnotetextSchurtz, Nicolai and Busquet, ``A nonlocal electron conduction model for multidimensional radiation hydrodynamics codes,'' Phys. Plasmas 7, 4238(2000). for non-local electron transport, with direct drive shock timing experimentsfootnotetextT. Boehly, et. al., ``Multiple spherically converging shock waves in liquid deuterium,'' Phys. Plasmas 18, 092706(2011). and with the Goncharov non-local modelfootnotetextV. Goncharov, et. al., ``Early stage of implosion in inertial confinement fusion: Shock timing and perturbation evolution,'' Phys. Plasmas 13, 012702(2006). in 1D LILAC will be presented. Addition of an improved SNB non-local electron transport algorithm in DRACO allows direct drive simulations with no need for an electron conduction flux limiter. Validation with shock timing experiments that mimic the laser pulse profile of direct drive ignition targets gives a higher confidence level in the predictive capability of the DRACO code. This research was supported by the University of Rochester Laboratory for Laser Energetics.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2007Nanot..18k5711D','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2007Nanot..18k5711D"><span>The effect of local atomic structure on the optical properties of GeSi self-assembled islands buried in silicon matrix</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Demchenko, I. N.; Lawniczak-Jablonska, K.; Kret, S.; Novikov, A. V.; Laval, J.-Y.; Zak, M.; Szczepanska, A.; Yablonskiy, A. N.; Krasilnik, Z. F.</p> <p>2007-03-01</p> <p>The local atomic structure of GeSi self-assembled islands buried in a silicon matrix strongly influences the optical properties of such systems. In the present paper this structure was determined by x-ray absorption fine-structure (XAFS) spectroscopy and high resolution transmission electron microscopy (HRTEM) and used to build a schematic description of the band structure model. Quantitative analysis of the extended XAFS (EXAFS) spectrum was performed for three coordination shells around the Ge absorbing atom with multiple scattering taken into account. It was proved that the coordination number of elements in an alloy resulting from EXAFS analysis for all three coordination spheres (i.e. 'mixing degree' parameters) cannot be taken as the concentration of alloy but can be used together with a proper model of the alloy unit cell to calculate a realistic concentration. The fraction of Ge calculated in this way is consistent with HRTEM results. The found model of the unit cell was used to generate a x-ray absorption near edge structure spectrum by ab initio calculations. This approach yielded a spectrum in good agreement with the experimental one. The information gained from XAFS and HRTEM was then used for calculation of the band structure diagram. Results of the calculation are discussed and compared with the experimental photoluminescence spectrum.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017APS..DPPN11025A','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017APS..DPPN11025A"><span>Bicoherence Analysis of Electrostatic Interchange Mode Coupling in a Turbulent Laboratory Magnetosphere</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Abler, M. C.; Saperstein, A.; Yan, J. R.; Mauel, M. E.</p> <p>2017-10-01</p> <p>Plasmas confined by a strong dipole field exhibit interchange and entropy mode turbulence, which previous experiments have shown respond locally to active feedback. On the Collisionless Terrella Experiment (CTX), this turbulence is characterized by low frequency, low order, quasi-coherent modes with complex spectral dynamics. We apply bicoherence analysis to study nonlinear phase coupling in a variety of scenarios. First, we study the self-interaction of the naturally occurring interchange turbulence; this analysis is then expanded to include the effects of driven modes in the frequency range of the background turbulent oscillations. Initial measurements of coupling coefficients are presented in both cases. Driven low frequency interchange modes are observed to generate multiple harmonics which persist throughout the plasma, becoming weaker as they propagate away from the actuator in the direction of the electron magnetic drift. Future work is also discussed, including application of wavelet bicoherence analysis, excitation of interchange modes at multiple frequencies, and applications to planetary magnetospheres. Supported by NSF-DOE Partnership for Plasma Science Grants DOE-DE-FG02-00ER54585.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1361133-self-consistent-implementation-ensemble-density-functional-theory-method-multiple-strongly-correlated-electron-pairs','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1361133-self-consistent-implementation-ensemble-density-functional-theory-method-multiple-strongly-correlated-electron-pairs"><span>Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Filatov, Michael; Liu, Fang; Kim, Kwang S.; ...</p> <p>2016-12-22</p> <p>Here, the spin-restricted ensemble-referenced Kohn-Sham (REKS) method is based on an ensemble representation of the density and is capable of correctly describing the non-dynamic electron correlation stemming from (near-)degeneracy of several electronic configurations. The existing REKS methodology describes systems with two electrons in two fractionally occupied orbitals. In this work, the REKS methodology is extended to treat systems with four fractionally occupied orbitals accommodating four electrons and self-consistent implementation of the REKS(4,4) method with simultaneous optimization of the orbitals and their fractional occupation numbers is reported. The new method is applied to a number of molecular systems where simultaneous dissociationmore » of several chemical bonds takes place, as well as to the singlet ground states of organic tetraradicals 2,4-didehydrometaxylylene and 1,4,6,9-spiro[4.4]nonatetrayl.« less</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_3");'>3</a></li> <li><a href="#" onclick='return showDiv("page_4");'>4</a></li> <li class="active"><span>5</span></li> <li><a href="#" onclick='return showDiv("page_6");'>6</a></li> <li><a href="#" onclick='return showDiv("page_7");'>7</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_5 --> <div id="page_6" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_4");'>4</a></li> <li><a href="#" onclick='return showDiv("page_5");'>5</a></li> <li class="active"><span>6</span></li> <li><a href="#" onclick='return showDiv("page_7");'>7</a></li> <li><a href="#" onclick='return showDiv("page_8");'>8</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="101"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/1227050-understanding-local-macroscopic-electron-mobilities-fullerene-network-conjugated-polymer-based-solar-cells-time-resolved-microwave-conductivity-theory','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/1227050-understanding-local-macroscopic-electron-mobilities-fullerene-network-conjugated-polymer-based-solar-cells-time-resolved-microwave-conductivity-theory"><span>Understanding Local and Macroscopic Electron Mobilities in the Fullerene Network of Conjugated Polymer-based Solar Cells. Time-Resolved Microwave Conductivity and Theory</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Aguirre, Jordan C.; Arntsen, Christopher D.; Hernandez, Samuel</p> <p>2013-09-23</p> <p>The efficiency of bulk heterojunction (BHJ) organic photovoltaics is sensitive to the morphology of the fullerene network that transports electrons through the device. This sensitivity makes it difficult to distinguish the contrasting roles of local electron mobility (how easily electrons can transfer between neighboring fullerene molecules) and macroscopic electron mobility (how well-connected is the fullerene network on device length scales) in solar cell performance. In this work, a combination of density functional theory (DFT) calculations, flash-photolysis time-resolved microwave conductivity (TRMC) experiments, and space-charge-limit current (SCLC) mobility estimates are used to examine the roles of local and macroscopic electron mobility inmore » conjugated polymer/fullerene BHJ photovoltaics. The local mobility of different pentaaryl fullerene derivatives (so-called ‘shuttlecock’ molecules) is similar, so that differences in solar cell efficiency and SCLC mobilities result directly from the different propensities of these molecules to self-assemble on macroscopic length scales. These experiments and calculations also demonstrate that the local mobility of phenyl-C60 butyl methyl ester (PCBM) is an order of magnitude higher than that of other fullerene derivatives, explaining why PCBM has been the acceptor of choice for conjugated polymer BHJ devices even though it does not form an optimal macroscopic network. The DFT calculations indicate that PCBM's superior local mobility comes from the near-spherical nature of its molecular orbitals, which allow strong electronic coupling between adjacent molecules. In combination, DFT and TRMC techniques provide a tool for screening new fullerene derivatives for good local mobility when designing new molecules that can improve on the macroscopic electron mobility offered by PCBM.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016APS..DPPCO5009S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016APS..DPPCO5009S"><span>Effect of Energetic Electrons Produced by Raman Scattering on Hohlraum Dynamics</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Strozzi, D. J.; Bailey, D. S.; Doeppner, T.; Divol, L.; Harte, J. A.; Michel, P.; Thomas, C. A.</p> <p>2016-10-01</p> <p>A reduced model of laser-plasma interactions, namely crossed-beam energy transfer and stimulated Raman scattering (SRS), has recently been implemented in a self-consistent or ``inline'' way in radiation-hydrodynamics codes. We extend this work to treat the energetic electrons produced by Langmuir waves (LWs) from SRS by a suprathermal, multigroup diffusion model. This gives less spatially localized heating than depositing the LW energy into the local electron fluid. We compare the resulting hard x-ray production to imaging data on the National Ignition Facility, which indicate significant emission around the laser entrance hole. We assess the effects of energetic electrons, as well as background electron heat flow, on hohlraum dynamics and capsule implosion symmetry. Work performed under the auspices of the U.S. D.O.E. by LLNL under Contract No. DE-AC52-07NA27344.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22660787-coverage-induced-structural-transformations-tetracene-ag','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22660787-coverage-induced-structural-transformations-tetracene-ag"><span>Coverage induced structural transformations of tetracene on Ag(110)</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Takasugi, Kazushiro; Yokoyama, Takashi, E-mail: tyoko@yokohama-cu.ac.jp</p> <p>2016-03-14</p> <p>Self-assembly of tetracene on an anisotropic surface of Ag(110) has been investigated using scanning tunneling microscopy and low-energy electron diffraction. We observe multistage structural transformations of the self-assembled tetracene on Ag(110) as a function of molecular coverages, which are accompanied by the changes in molecular orientations. They are analyzed by a balance between multiple molecule-molecule and anisotropic substrate-molecule interactions.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/servlets/purl/1414116','SCIGOV-STC'); return false;" href="https://www.osti.gov/servlets/purl/1414116"><span></span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Nelson, Tammie Renee; Fernandez Alberti, Sebastian; Roitberg, Adrian</p> <p></p> <p>The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excitations is very sensitive to molecular distortions. Vibrational nuclear motions can couple to electronic dynamics driving changes in localization. The electronic energy transfer among multiple chromophores arises from several distinct mechanisms that can give rise to experimentally measured signals. Atomistic simulations of coupled electron-vibrational dynamics can help uncover the nuclear motions directing energy flow. Through careful analysis of excited state wave function evolution and a useful fragmenting of multichromophore systems, through-bond transportmore » and exciton hopping (through-space) mechanisms can be distinguished. Such insights are crucial in the interpretation of fluorescence anisotropy measurements and can aid materials design. Finally, this Perspective highlights the interconnected vibrational and electronic motions at the foundation of nonadiabatic dynamics where nuclear motions, including torsional rotations and bond vibrations, drive electronic transitions.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/servlets/purl/1107575','DOE-PATENT-XML'); return false;" href="https://www.osti.gov/servlets/purl/1107575"><span>Electron gun for a multiple beam klystron with magnetic compression of the electron beams</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/doepatents">DOEpatents</a></p> <p>Ives, R. Lawrence; Tran, Hien T; Bui, Thuc; Attarian, Adam; Tallis, William; David, John; Forstall, Virginia; Andujar, Cynthia; Blach, Noah T; Brown, David B; Gadson, Sean E; Kiley, Erin M; Read, Michael</p> <p>2013-10-01</p> <p>A multi-beam electron gun provides a plurality N of cathode assemblies comprising a cathode, anode, and focus electrode, each cathode assembly having a local cathode axis and also a central cathode point defined by the intersection of the local cathode axis with the emitting surface of the cathode. Each cathode is arranged with its central point positioned in a plane orthogonal to a device central axis, with each cathode central point an equal distance from the device axis and with an included angle of 360/N between each cathode central point. The local axis of each cathode has a cathode divergence angle with respect to the central axis which is set such that the diverging magnetic field from a solenoidal coil is less than 5 degrees with respect to the projection of the local cathode axis onto a cathode reference plane formed by the device axis and the central cathode point, and the local axis of each cathode is also set such that the angle formed between the cathode reference plane and the local cathode axis results in minimum spiraling in the path of the electron beams in a homogenous magnetic field region of the solenoidal field generator.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015NRL....10..468H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015NRL....10..468H"><span>Localized Surface Plasmon-Enhanced Electroluminescence in OLEDs by Self-Assembly Ag Nanoparticle Film</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>He, Xiaoxiao; Wang, Wenjun; Li, Shuhong; Wang, Qingru; Zheng, Wanquan; Shi, Qiang; Liu, Yunlong</p> <p>2015-12-01</p> <p>We fabricated Ag nanoparticle (NP) film in organic light emission diodes (OLEDs), and a 23 times increase in electroluminescence (EL) at 518 nm was probed by time-resolved EL measurement. The luminance and relative external quantum efficiency (REQE) were increased by 5.4 and 3.7 times, respectively. There comes a new energy transport way that localized surface plasmons (LSPs) would absorb energy that corresponds to the electron-hole pair before recombination, promoting the formation of electron-hole pair and exciting local surface plasmon resonance (LSPR). The extended lifetime of Alq3 indicates the existence of strong interaction between LSPR and exciton, which decreases the nonradiative decay rate of OLEDs.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://eric.ed.gov/?q=Measurement+AND+organizational+AND+conflict.&pg=2&id=ED329504','ERIC'); return false;" href="https://eric.ed.gov/?q=Measurement+AND+organizational+AND+conflict.&pg=2&id=ED329504"><span>The Team Process: Realizing Effective Group Work and Enhancing School Improvement Plans (S.I.P.).</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.eric.ed.gov/ERICWebPortal/search/extended.jsp?_pageLabel=advanced">ERIC Educational Resources Information Center</a></p> <p>Beiter, David J.; And Others</p> <p></p> <p>The use of the team process in school improvement plans may play a role in how effective the group is in achieving its goals and objectives. Representative efforts and perceptions of the use of teams in local educational agencies were surveyed in multiple measurements, such as interviews, self-assessments, self-perceptions, and observations. The…</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2007PhRvE..76d6602H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2007PhRvE..76d6602H"><span>Electron capture and transport mediated by lattice solitons</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Hennig, D.; Chetverikov, A.; Velarde, M. G.; Ebeling, W.</p> <p>2007-10-01</p> <p>We study electron transport in a one-dimensional molecular lattice chain. The molecules are linked by Morse interaction potentials. The electronic degree of freedom, expressed in terms of a tight binding system, is coupled to the longitudinal displacements of the molecules from their equilibrium positions along the axis of the lattice. More specifically, the distance between two sites influences in an exponential fashion the corresponding electronic transfer matrix element. We demonstrate that when an electron is injected in the undistorted lattice it causes a local deformation such that a compression results leading to a lowering of the electron’s energy below the lower edge of the band of linear states. This corresponds to self-localization of the electron due to a polaronlike effect. Then, if a traveling soliton lattice deformation is launched a distance apart from the electron’s position, upon encountering the polaronlike state it captures the latter dragging it afterwards along its path. Strikingly, even when the electron is initially uniformly distributed over the lattice sites a traveling soliton lattice deformation gathers the electronic amplitudes during its traversing of the lattice. Eventually, the electron state is strongly localized and moves coherently in unison with the soliton lattice deformation. This shows that for the achievement of coherent electron transport we need not start with the polaronic effect.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1221617-singlet-triplet-excitons-charge-polarons-cycloparaphenylenes-density-functional-theory-study','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1221617-singlet-triplet-excitons-charge-polarons-cycloparaphenylenes-density-functional-theory-study"><span>Singlet and triplet excitons and charge polarons in cycloparaphenylenes. A density functional theory study</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Liu, Jin; Adamska, Lyudmyla; Doorn, Stephen K.; ...</p> <p>2015-05-14</p> <p>Conformational structure and the electronic properties of various electronic excitations in cycloparaphenylenes (CPPs) are calculated using hybrid Density Functional Theory (DFT). The results demonstrate that wavefunctions of singlet and triplet excitons as well as the positive and negative polarons remain fully delocalized in CPPs. In contrast, these excitations in larger CPP molecules become localized on several phenyl rings, which are locally planarized, while the undeformed ground state geometry is preserved on the rest of the hoop. As evidenced by the measurements of bond-length alternation and dihedral angles, localized regions show stronger hybridization between neighboring bonds and thus enhanced electronic communication.more » This effect is even more significant in the smaller hoops, where phenyl rings have strong quinoid character in the ground state. Thus, upon excitation, electron–phonon coupling leads to the self-trapping of the electronic wavefunction and release of energy from fractions of an eV up to two eVs, depending on the type of excitation and the size of the hoop. The impact of such localization on electronic and optical properties of CPPs is systematically investigated and compared with the available experimental measurements.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2002MolPh.100.1771P','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2002MolPh.100.1771P"><span>Electron correlation and the self-interaction error of density functional theory</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Polo, Victor; Kraka, Elfi; Cremer, Dieter</p> <p></p> <p>The self-interaction error (SIE) of commonly used DFT functionals has been systematically investigated by comparing the electron density distribution ρ( r ) generated by self-interaction corrected DFT (SIC-DFT) with a series of reference densities obtained by DFT or wavefunction theory (WFT) methods that cover typical electron correlation effects. Although the SIE of GGA functionals is considerably smaller than that of LDA functionals, it has significant consequences for the coverage of electron correlation effects at the DFT level of theory. The exchange SIE mimics long range (non-dynamic) pair correlation effects, and is responsible for the fact that the electron density of DFT exchange-only calculations resembles often that of MP4, MP2 or even CCSD(T) calculations. Changes in the electron density caused by SICDFT exchange are comparable with those that are associated with HF exchange. Correlation functionals contract the density towards the bond and the valence region, thus taking negative charge out of the van der Waals region where these effects are exaggerated by the influence of the SIE of the correlation functional. Hence, SIC-DFT leads in total to a relatively strong redistribution of negative charge from van der Waals, non-bonding, and valence regions of heavy atoms to the bond regions. These changes, although much stronger, resemble those obtained when comparing the densities of hybrid functionals such as B3LYP with the corresponding GGA functional BLYP. Hence, the balanced mixing of local and non-local exchange and correlation effects as it is achieved by hybrid functionals mimics SIC-DFT and can be considered as an economic way to include some SIC into standard DFT. However, the investigation shows also that the SIC-DFT description of molecules is unreliable because the standard functionals used were optimized for DFT including the SIE.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017APS..MARR26008B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017APS..MARR26008B"><span>Applications of Fermi-Lowdin-Orbital Self-Interaction Correction Scheme to Organic Systems</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Baruah, Tunna; Kao, Der-You; Yamamoto, Yoh</p> <p></p> <p>Recent progress in treating the self-interaction errors by means of local, Lowdin-orthogonalized Fermi Orbitals offers a promising route to study the effect of self-interaction errors in the electronic structure of molecules. The Fermi orbitals depend on the location of the electronic positions, called as Fermi orbital descriptors. One advantage of using the Fermi orbitals is that the corrected Hamiltonian is unitarily invariant. Minimization of the corrected energies leads to an optimized set of centroid positions. Here we discuss the applications of this method to various systems from constituent atoms to several medium size molecules such as Mg-porphyrin, C60, pentacene etc. The applications to the ionic systems will also be discussed. De-SC0002168, NSF-DMR 125302.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018PhPl...25e3702L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018PhPl...25e3702L"><span>The nonlocal electron kinetics for a low-pressure glow discharge dusty plasma</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Liang, Yonggan; Wang, Ying; Li, Hui; Tian, Ruihuan; Yuan, Chengxun; Kudryavtsev, A. A.; Rabadanov, K. M.; Wu, Jian; Zhou, Zhongxiang; Tian, Hao</p> <p>2018-05-01</p> <p>The nonlocal electron kinetic model based on the Boltzmann equation is developed in low-pressure argon glow discharge dusty plasmas. The additional electron-dust elastic and inelastic collision processes are considered when solving the kinetic equation numerically. The orbital motion limited theory and collision enhanced collection approximation are employed to calculate the dust surface potential. The electron energy distribution function (EEDF), effective electron temperature Teff, and dust surface potential are investigated under different plasma and dust conditions by solving the Boltzmann and the dust charging current balance equations self-consistently. A comparison of the calculation results obtained from nonlocal and local kinetic models is made. It is shown that the appearance of dust particles leads to a deviation of the EEDF from its original profile for both nonlocal and local kinetic models. With the increase in dust density and size, the effective electron temperature and dust surface potential decrease due to the high-energy electron loss on the dust surface. Meanwhile, the nonlocal and local results differ much from each other under the same calculation condition. It is concluded that, for low-pressure (PR ≤ 1 cm*Torr) glow discharge dusty plasmas, the existence of dust particles will amplify the difference of local and nonlocal EEDFs, which makes the local kinetic model more improper to determine the main parameters of the positive column. The nonlocal kinetic model should be used for the calculation of the EEDFs and dusty plasma parameters.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017JChPh.147s1101B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017JChPh.147s1101B"><span>Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Bajaj, Akash; Janet, Jon Paul; Kulik, Heather J.</p> <p>2017-11-01</p> <p>The flat-plane condition is the union of two exact constraints in electronic structure theory: (i) energetic piecewise linearity with fractional electron removal or addition and (ii) invariant energetics with change in electron spin in a half filled orbital. Semi-local density functional theory (DFT) fails to recover the flat plane, exhibiting convex fractional charge errors (FCE) and concave fractional spin errors (FSE) that are related to delocalization and static correlation errors. We previously showed that DFT+U eliminates FCE but now demonstrate that, like other widely employed corrections (i.e., Hartree-Fock exchange), it worsens FSE. To find an alternative strategy, we examine the shape of semi-local DFT deviations from the exact flat plane and we find this shape to be remarkably consistent across ions and molecules. We introduce the judiciously modified DFT (jmDFT) approach, wherein corrections are constructed from few-parameter, low-order functional forms that fit the shape of semi-local DFT errors. We select one such physically intuitive form and incorporate it self-consistently to correct semi-local DFT. We demonstrate on model systems that jmDFT represents the first easy-to-implement, no-overhead approach to recovering the flat plane from semi-local DFT.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018ApSS..434..693K','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018ApSS..434..693K"><span>Rapid localized deactivation of self-assembled monolayers by propagation-controlled laser-induced plasma and its application to self-patterning of electronics and biosensors</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Kim, Jongsu; Kwon, Seung-Gab; Back, Seunghyun; Kang, Bongchul</p> <p>2018-03-01</p> <p>We present a novel laser-induced surface treatment process to rapidly control the spatial wettabilities of various functional solutions with submicron to micron resolutions. Ultrathin hydrophobic self-assembled monolayers (SAMs) that little absorb typical laser lights due to short penetration depth were selectively deactivated by instantaneous interaction with laser-induced metallic plasmas. The spatial region of the deactivated SAM, which corresponds to process resolution, is adjustable by controlling the spatial propagation of the plasma. This method leads to the parallel formation of hydrophilic functional solutions on glass substrates with a minimum resolution on the submicron scale. To show its feasibility in device engineering fields, this method was applied to the cost-effective fabrication of electronics and biosensors. Rapid self-patterning of electronic and biological functional solutions (silver nanoparticle solution and streptavidin protein solution) was successfully realized by selective deactivation of two different SAMs (tridecafluoro-1,1,2,2-tetrahydrooctyltrichlorosilane (FOTS) for electronics and the hetero-hybrid SAM (octadecyltrichlorosilane (OTS)/2-[methoxy(polyethyleneoxy)propyl] trichlorosilane (PEG)) for biosensors). As a result, this method can be exploited for the rapid and low-cost fabrication of various thin film devices such as electronics, biosensors, energy, displays, and photonics.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22069154-laser-driven-relativistic-electron-beam-interaction-solid-dielectric','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22069154-laser-driven-relativistic-electron-beam-interaction-solid-dielectric"><span>Laser-driven relativistic electron beam interaction with solid dielectric</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Sarkisov, G. S.; Ivanov, V. V.; Leblanc, P.</p> <p>2012-07-30</p> <p>The multi-frames shadowgraphy, interferometry and polarimetry diagnostics with sub-ps time resolution were used for an investigation of ionization wave dynamics inside a glass target induced by laser-driven relativistic electron beam. Experiments were done using the 50 TW Leopard laser at the UNR. For a laser flux of {approx}2 Multiplication-Sign 10{sup 18}W/cm{sup 2} a hemispherical ionization wave propagates at c/3. The maximum of the electron density inside the glass target is {approx}2 Multiplication-Sign 10{sup 19}cm{sup -3}. Magnetic and electric fields are less than {approx}15 kG and {approx}1 MV/cm, respectively. The electron temperature has a maximum of {approx}0.5 eV. 2D interference phasemore » shift shows the 'fountain effect' of electron beam. The very low ionization inside glass target {approx}0.1% suggests a fast recombination at the sub-ps time scale. 2D PIC-simulations demonstrate radial spreading of fast electrons by self-consistent electrostatic fields.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2003APS..MAR.R1209L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2003APS..MAR.R1209L"><span>First-Principles Study of the Self-Assembled Pentacene Molecules on Metal Surfaces</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Lee, Kyuho; Han, Myung-Joon; Yu, Jaejun</p> <p>2003-03-01</p> <p>Oriented thin films of organic semiconducting small molecules have received considerable attention as active semiconductors for device applications such as Schottky diodes and thin-film transistors (TFTs). Among these organic materials, pentacene has been found to have the highest mobilities for hole transport. Understanding the formation of self-organized ad-layers of pentacene would contribute to the fabrication of nanostructures and possibly highly oriented pentacene layers by epitaxy for use in electronic devices. To understand the ordering patterns of pentacene ad-layers on metal surfaces, we investigated the energetics between pentacene molecules with and without metal substrates and analyzed its electronic structure. We used a self-consistent first-principles calculation method based on the density functional theory (DFT) within local density approximation (LDA). The localized pseudo-atomic orbitals (PAO) are employed for a real-space numerical basis set, which was suggested by Sankey and Niklewski, and the Troullier-Martins-type pseudo-potential is used. As results, we found that the ordering patterns can be explained by the energetics between pentacene molecules, and the metal substrates appears not to influence too much on the interaction between pentacenes. To investigate the nature of the self-assembled structure, we calculated the total energies of various configurations for the molecule pattern, e.g., side-by-side and head-to-head ordering or on-top stacking. Depending on its direction, extremely different interaction character between two pentacenes is found and explained by its electronic structure analysis.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5379059','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5379059"><span>Plasmonic hot electron transport drives nano-localized chemistry</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Cortés, Emiliano; Xie, Wei; Cambiasso, Javier; Jermyn, Adam S.; Sundararaman, Ravishankar; Narang, Prineha; Schlücker, Sebastian; Maier, Stefan A.</p> <p>2017-01-01</p> <p>Nanoscale localization of electromagnetic fields near metallic nanostructures underpins the fundamentals and applications of plasmonics. The unavoidable energy loss from plasmon decay, initially seen as a detriment, has now expanded the scope of plasmonic applications to exploit the generated hot carriers. However, quantitative understanding of the spatial localization of these hot carriers, akin to electromagnetic near-field maps, has been elusive. Here we spatially map hot-electron-driven reduction chemistry with 15 nm resolution as a function of time and electromagnetic field polarization for different plasmonic nanostructures. We combine experiments employing a six-electron photo-recycling process that modify the terminal group of a self-assembled monolayer on plasmonic silver nanoantennas, with theoretical predictions from first-principles calculations of non-equilibrium hot-carrier transport in these systems. The resulting localization of reactive regions, determined by hot-carrier transport from high-field regions, paves the way for improving efficiency in hot-carrier extraction science and nanoscale regio-selective surface chemistry. PMID:28348402</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2003SPIE.5122...23S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2003SPIE.5122...23S"><span>Electronic excitations and defects in fluoroperovskite LiBaF3</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Springis, Maris; Brikmane, Liga; Tale, Ivar; Kulis, Peteris</p> <p>2003-08-01</p> <p>A survey of the present situation with respect to knowledge of lattice defects, electronic excitations, such as excitons and localized excitons, as well as energy storage and transfer phenomena in LiBaF3 crystals is given. Both phenomenological models and experimental interpretations of optical absorption bands, tentatively associated with F-type (electron) centers created by X-ray or electron irradiation, is reviewed. Interpretation of three radiative processes (super-fast core-valence transitions, slow trapped exciton luminescence and luminescence of structure defects) observed in undoped LiBaF3 crystals is analyzed with respect to practical application. Attention is paid to the behavior of ultraviolet emission so far ascribed to self-trapped exciton luminescence and also observed as a result of electron recombination with localized hole at various temperatures (even at room temperature), depending on crystal purity and growth conditions. Finally, some aspects of ionic processes in thermal relaxation of defects are pointed to.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015APS..DPPB12062I','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015APS..DPPB12062I"><span>Self-consistent discharge growing model of helicon plasma</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Isayama, Shogo; Hada, Tohru; Shinohara, Shunjiro; Tanikawa, Takao</p> <p>2015-11-01</p> <p>Helicon plasma is a high-density and low-temperature plasma generated by the electromagnetic (Helicon) wave excited in the plasma. It is thought to be useful for various applications including electric thrusters. Physics of helicon plasma production involves such fundamental processes as the wave propagation (dispersion relation), collisional and non-collisional wave damping, plasma heating, ionization/recombination of neutral particles, and modification of the dispersion relation by newly ionized plasma. There remain a number of unsolved physical issues such as, how the Helicon and the TG modes influence the plasma density, electron temperature and their spatial profiles. While the Helicon mode is absorbed in the bulk plasma, the TG mode is mostly absorbed near the edge of the plasma. The local power deposition in the helicon plasma is mostly balanced by collisional loss. This local power balance can give rise to the inhomogeneous electron temperature profile that leads to time evolution of density profile and dispersion relation. In our study, we construct a self-consistent model of the discharge evolution that includes the wave excitation, electron heat transfer, and diffusion of charged particles.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://ntrs.nasa.gov/search.jsp?R=20110023681&hterms=Concept+hardware&qs=N%3D0%26Ntk%3DAll%26Ntx%3Dmode%2Bmatchall%26Ntt%3DConcept%2Bhardware','NASA-TRS'); return false;" href="https://ntrs.nasa.gov/search.jsp?R=20110023681&hterms=Concept+hardware&qs=N%3D0%26Ntk%3DAll%26Ntx%3Dmode%2Bmatchall%26Ntt%3DConcept%2Bhardware"><span>Autonomous Dynamically Self-Organizing and Self-Healing Distributed Hardware Architecture - the eDNA Concept</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Boesen, Michael Reibel; Madsen, Jan; Keymeulen, Didier</p> <p>2011-01-01</p> <p>This paper presents the current state of the autonomous dynamically self-organizing and self-healing electronic DNA (eDNA) hardware architecture (patent pending). In its current prototype state, the eDNA architecture is capable of responding to multiple injected faults by autonomously reconfiguring itself to accommodate the fault and keep the application running. This paper will also disclose advanced features currently available in the simulation model only. These features are future work and will soon be implemented in hardware. Finally we will describe step-by-step how an application is implemented on the eDNA architecture.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_4");'>4</a></li> <li><a href="#" onclick='return showDiv("page_5");'>5</a></li> <li class="active"><span>6</span></li> <li><a href="#" onclick='return showDiv("page_7");'>7</a></li> <li><a href="#" onclick='return showDiv("page_8");'>8</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_6 --> <div id="page_7" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_5");'>5</a></li> <li><a href="#" onclick='return showDiv("page_6");'>6</a></li> <li class="active"><span>7</span></li> <li><a href="#" onclick='return showDiv("page_8");'>8</a></li> <li><a href="#" onclick='return showDiv("page_9");'>9</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="121"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://eric.ed.gov/?q=iphone&id=EJ1117762','ERIC'); return false;" href="https://eric.ed.gov/?q=iphone&id=EJ1117762"><span>Teaching Community Skills to Two Young Children with Autism Using a Digital Self-Managed Activity Schedule</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.eric.ed.gov/ERICWebPortal/search/extended.jsp?_pageLabel=advanced">ERIC Educational Resources Information Center</a></p> <p>Cheung, Yvonne; Schulze, Kimberly A.; Leaf, Justin B.; Rudrud, Eric</p> <p>2016-01-01</p> <p>The current study investigated the efficacy of a self-managed activity schedule to teach 2 participants how to effectively order food items from a local community bakery. 2 participants who were on the autism spectrum were taught to follow a task analysis that was displayed on an iPhone. We used a multiple baseline design across participants to…</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29742548','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29742548"><span>Association of Electronic Health Literacy With Health-Promoting Behaviors in Patients With Type 2 Diabetes: A Cross-sectional Study.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Kim, Kyoung A; Kim, Yu Jin; Choi, Mona</p> <p>2018-05-04</p> <p>It is important to know how well patients with type 2 diabetes understand and use health information available online in relation to health-promoting behaviors. Thus, the purposes of this study were to examine the association among electronic health literacy, perceived benefits, self-efficacy, and health-promoting behaviors in patients with type 2 diabetes, and to identify factors that affect health-promoting behaviors. A cross-sectional survey was conducted in a diabetes center in Seoul, South Korea. It was found that health-promoting behaviors were significantly correlated with electronic health literacy (r = 0.15, P < .05), perceived benefits (r = 0.15, P < .05), and self-efficacy (r = 0.47, P < .01). In the multiple linear regression analysis to identify the factors influencing health-promoting behaviors, electronic health literacy (β = .13, P = .040) and self-efficacy (β = .38, P < .001) were found to be significant factors, even after adjusting for general and disease-related characteristics. Strategies to improve health-promoting behaviors in patients with type 2 diabetes should focus on analyzing levels of electronic health literacy and deepening their understanding of online information accordingly.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3090378','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3090378"><span>Understanding and meeting injection device needs in multiple sclerosis: a survey of patient attitudes and practices</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Verdun di Cantogno, Elisabetta; Russell, Susan; Snow, Tom</p> <p>2011-01-01</p> <p>Background: All established disease-modifying drugs for multiple sclerosis require parenteral administration, which can cause difficulties for some patients, sometimes leading to suboptimal adherence. A new electronic autoinjection device has been designed to address these issues. Methods: Patients with relapsing multiple sclerosis currently receiving subcutaneous or intramuscular interferon beta-1a, interferon beta-1b, or glatiramer acetate completed an online questionnaire (July 4–25, 2008) that surveyed current injection practices, experiences with current injection methods, and impressions and appeal of the new device. Results: In total, 422 patients completed the survey, of whom 44% used autoinjectors, 43% prefilled syringes, and 13% syringes and vials; overall, 66% currently self-injected. Physical and psychological barriers to self-injection included difficulty with injections, needle phobia, and concerns over correct injection technique. Only 40% of respondents were “very satisfied” with their current injection method. The new electronic autoinjector was rated as “very appealing” by 65% of patients. The benefits of the new device included the ability to customize injection settings and to review dosing history. Conclusion: New technologies may help patients overcome physical and psychological barriers to self-injection. The combination of a reliable and flexible autoinjection device with dose-monitoring technology may improve communication between health care professionals and patients, and improve treatment adherence. PMID:21573048</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1414116-electronic-delocalization-vibrational-dynamics-energy-transfer-organic-chromophores','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1414116-electronic-delocalization-vibrational-dynamics-energy-transfer-organic-chromophores"><span>Electronic Delocalization, Vibrational Dynamics and Energy Transfer in Organic Chromophores</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Nelson, Tammie Renee; Fernandez Alberti, Sebastian; Roitberg, Adrian; ...</p> <p>2017-06-12</p> <p>The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excitations is very sensitive to molecular distortions. Vibrational nuclear motions can couple to electronic dynamics driving changes in localization. The electronic energy transfer among multiple chromophores arises from several distinct mechanisms that can give rise to experimentally measured signals. Atomistic simulations of coupled electron-vibrational dynamics can help uncover the nuclear motions directing energy flow. Through careful analysis of excited state wave function evolution and a useful fragmenting of multichromophore systems, through-bond transportmore » and exciton hopping (through-space) mechanisms can be distinguished. Such insights are crucial in the interpretation of fluorescence anisotropy measurements and can aid materials design. Finally, this Perspective highlights the interconnected vibrational and electronic motions at the foundation of nonadiabatic dynamics where nuclear motions, including torsional rotations and bond vibrations, drive electronic transitions.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2013APS..DPPGO5015C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2013APS..DPPGO5015C"><span>Electron Fluid Description of Wave-Particle Interactions in Strong Buneman Turbulence</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Che, Haihong</p> <p>2013-10-01</p> <p>To understand the nature of anomalous resistivity in magnetic reconnection, we investigate turbulence-induced momentum transport and energy dissipation associated with electron heating in Buneman instability. Using 3D particle-in-cell simulations, we find that the macroscopic effects generated by wave-particle interactions can be described by a set of electron fluid equations. These equations show that the energy dissipation and momentum transports in Buneman instability are locally quasi-static but globally non-static and irreversible. Turbulence drag dissipates both the bulk energy of electron streams and the associated magnetic energy. The decrease of magnetic field maintains an inductive electric field that re-accelerates electrons. The net loss of streaming energy is converted into electron heat and increases the electron Boltzmann entropy. The growth of self-sustained Buneman waves satisfies a Bernoulli-like equation which relates the turbulence-induced convective momentum transport and thermal momentum transport. Electron trapping and de-trapping drives local momentum transports, while phase mixing converts convective momentum into thermal momentum.These two local momentum transports sustain the Buneman waves and act as the micro-macro link in the anomalous heating process. This research is supported by the NASA Postdoctoral Program at NASA/GSFC administered by Oak Ridge Associated Universities through a contract with NASA.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/5125104-electronic-structure-magneto-optical-effects-cesb','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/5125104-electronic-structure-magneto-optical-effects-cesb"><span>Electronic structure and magneto-optical effects in CeSb</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Liechtenstein, A.I.; Antropov, V.P.; Harmon, B.N.</p> <p>1994-04-15</p> <p>The electronic structure and magneto-optical spectra of CeSb have been calculated using the self-consistent local-density approximation with explicit on-site Coulomb parameters for the correlated [ital f] state of cerium. The essential electronic structure of cerium antimonide consists of one occupied [ital f] band, predominantly with orbital [ital m]=[minus]3 character and spin [sigma]=1 located 2 eV below the Fermi level and interacting with broad Sb [ital p] bands crossing [ital E][sub [ital F</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014NatCo...5E4606F','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014NatCo...5E4606F"><span>Photoinitated charge separation in a hybrid titanium dioxide metalloporphyrin peptide material</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Fry, H. Christopher; Liu, Yuzi; Dimitrijevic, Nada M.; Rajh, Tijana</p> <p>2014-08-01</p> <p>In natural systems, electron flow is mediated by proteins that spatially organize donor and acceptor molecules with great precision. Achieving this guided, directional flow of information is a desirable feature in photovoltaic media. Here, we design self-assembled peptide materials that organize multiple electronic components capable of performing photoinduced charge separation. Two peptides, c16-AHL3K3-CO2H and c16-AHL3K9-CO2H, self-assemble into fibres and provide a scaffold capable of binding a metalloporphyrin via histidine axial ligation and mineralize titanium dioxide (TiO2) on the lysine-rich surface of the resulting fibrous structures. Electron paramagnetic resonance studies of this self-assembled material under continuous light excitation demonstrate charge separation induced by excitation of the metalloporphyrin and mediated by the peptide assembly structure. This approach to dye-sensitized semiconducting materials offers a means to spatially control the dye molecule with respect to the semiconducting material through careful, strategic peptide design.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015NJPh...17b3034J','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015NJPh...17b3034J"><span>Localized versus itinerant states created by multiple oxygen vacancies in SrTiO3</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Jeschke, Harald O.; Shen, Juan; Valentí, Roser</p> <p>2015-02-01</p> <p>Oxygen vacancies in strontium titanate surfaces (SrTiO3) have been linked to the presence of a two-dimensional electron gas with unique behavior. We perform a detailed density functional theory study of the lattice and electronic structure of SrTiO3 slabs with multiple oxygen vacancies, with a main focus on two vacancies near a titanium dioxide terminated SrTiO3 surface. We conclude based on total energies that the two vacancies preferably inhabit the first two layers, i.e. they cluster vertically, while in the direction parallel to the surface, the vacancies show a weak tendency towards equal spacing. Analysis of the nonmagnetic electronic structure indicates that oxygen defects in the surface TiO2 layer lead to population of Ti {{t}2g} states and thus itinerancy of the electrons donated by the oxygen vacancy. In contrast, electrons from subsurface oxygen vacancies populate Ti eg states and remain localized on the two Ti ions neighboring the vacancy. We find that both the formation of a bound oxygen-vacancy state composed of hybridized Ti 3eg and 4p states neighboring the oxygen vacancy as well as the elastic deformation after extracting oxygen contribute to the stabilization of the in-gap state.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://hdl.handle.net/2060/19920013485','NASA-TRS'); return false;" href="http://hdl.handle.net/2060/19920013485"><span>Advanced composite applications for sub-micron biologically derived microstructures</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Schnur, J. M.; Price, R. R.; Schoen, P. E.; Bonanventura, Joseph; Kirkpatrick, Douglas</p> <p>1991-01-01</p> <p>A major thrust of advanced material development is in the area of self-assembled ultra-fine particulate based composites (micro-composites). The application of biologically derived, self-assembled microstructures to form advanced composite materials is discussed. Hollow 0.5 micron diameter cylindrical shaped microcylinders self-assemble from diacetylenic lipids. These microstructures have a multiplicity of potential applications in the material sciences. Exploratory development is proceeding in application areas such as controlled release for drug delivery, wound repair, and biofouling as well as composites for electronic and magnetic applications, and high power microwave cathodes.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2012JGRA..117.2308D','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2012JGRA..117.2308D"><span>The relativistic feedback discharge model of terrestrial gamma ray flashes</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Dwyer, Joseph R.</p> <p>2012-02-01</p> <p>As thunderclouds charge, the large-scale fields may approach the relativistic feedback threshold, above which the production of relativistic runaway electron avalanches becomes self-sustaining through the generation of backward propagating runaway positrons and backscattered X-rays. Positive intracloud (IC) lightning may force the large-scale electric fields inside thunderclouds above the relativistic feedback threshold, causing the number of runaway electrons, and the resulting X-ray and gamma ray emission, to grow exponentially, producing very large fluxes of energetic radiation. As the flux of runaway electrons increases, ionization eventually causes the electric field to discharge, bringing the field below the relativistic feedback threshold again and reducing the flux of runaway electrons. These processes are investigated with a new model that includes the production, propagation, diffusion, and avalanche multiplication of runaway electrons; the production and propagation of X-rays and gamma rays; and the production, propagation, and annihilation of runaway positrons. In this model, referred to as the relativistic feedback discharge model, the large-scale electric fields are calculated self-consistently from the charge motion of the drifting low-energy electrons and ions, produced from the ionization of air by the runaway electrons, including two- and three-body attachment and recombination. Simulation results show that when relativistic feedback is considered, bright gamma ray flashes are a natural consequence of upward +IC lightning propagating in large-scale thundercloud fields. Furthermore, these flashes have the same time structures, including both single and multiple pulses, intensities, angular distributions, current moments, and energy spectra as terrestrial gamma ray flashes, and produce large current moments that should be observable in radio waves.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2009AdQC...56..217N','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2009AdQC...56..217N"><span>Chapter 5 Multiple, Localized, and Delocalized/Conjugated Bonds in the Orbital Communication Theory of Molecular Systems</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Nalewajski, Roman F.</p> <p></p> <p>Information theory (IT) probe of the molecular electronic structure, within the communication theory of chemical bonds (CTCB), uses the standard entropy/information descriptors of the Shannon theory of communication to characterize a scattering of the electronic probabilities and their information content throughout the system chemical bonds generated by the occupied molecular orbitals (MO). These "communications" between the basis-set orbitals are determined by the two-orbital conditional probabilities: one- and two-electron in character. They define the molecular information system, in which the electron-allocation "signals" are transmitted between various orbital "inputs" and "outputs". It is argued, using the quantum mechanical superposition principle, that the one-electron conditional probabilities are proportional to the squares of corresponding elements of the charge and bond-order (CBO) matrix of the standard LCAO MO theory. Therefore, the probability of the interorbital connections in the molecular communication system is directly related to Wiberg's quadratic covalency indices of chemical bonds. The conditional-entropy (communication "noise") and mutual-information (information capacity) descriptors of these molecular channels generate the IT-covalent and IT-ionic bond components, respectively. The former reflects the electron delocalization (indeterminacy) due to the orbital mixing, throughout all chemical bonds in the system under consideration. The latter characterizes the localization (determinacy) in the probability scattering in the molecule. These two IT indices, respectively, indicate a fraction of the input information lost in the channel output, due to the communication noise, and its surviving part, due to deterministic elements in probability scattering in the molecular network. Together, these two components generate the system overall bond index. By a straightforward output reduction (condensation) of the molecular channel, the IT indices of molecular fragments, for example, localized bonds, functional groups, and forward and back donations accompanying the bond formation, and so on, can be extracted. The flow of information in such molecular communication networks is investigated in several prototype molecules. These illustrative (model) applications of the orbital communication theory of chemical bonds (CTCB) deal with several classical issues in the electronic structure theory: atom hybridization/promotion, single and multiple chemical bonds, bond conjugation, and so on. The localized bonds in hydrides and delocalized [pi]-bonds in simple hydrocarbons, as well as the multiple bonds in CO and CO2, are diagnosed using the entropy/information descriptors of CTCB. The atom promotion in hydrides and bond conjugation in [pi]-electron systems are investigated in more detail. A major drawback of the previous two-electron approach to molecular channels, namely, two weak bond differentiation in aromatic systems, has been shown to be remedied in the one-electron approach.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017SPIE10566E..0TM','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017SPIE10566E..0TM"><span>Hydra multiple head star sensor and its in-flight self-calibration of optical heads alignment</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Majewski, L.; Blarre, L.; Perrimon, N.; Kocher, Y.; Martinez, P. E.; Dussy, S.</p> <p>2017-11-01</p> <p>HYDRA is EADS SODERN new product line of APS-based autonomous star trackers. The baseline is a multiple head sensor made of three separated optical heads and one electronic unit. Actually the concept which was chosen offers more than three single-head star trackers working independently. Since HYDRA merges all fields of view the result is a more accurate, more robust and completely autonomous multiple-head sensor, releasing the AOCS from the need to manage the outputs of independent single-head star trackers. Specific to the multiple head architecture and the underlying data fusion, is the calibration of the relative alignments between the sensor optical heads. The performance of the sensor is related to its estimation of such alignments. HYDRA design is first reminded in this paper along with simplification it can bring at system level (AOCS). Then self-calibration of optical heads alignment is highlighted through descriptions and simulation results, thus demonstrating the performances of a key part of HYDRA multiple-head concept.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22416098-fermi-orbital-derivatives-self-interaction-corrected-density-functional-theory-applications-closed-shell-atoms','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22416098-fermi-orbital-derivatives-self-interaction-corrected-density-functional-theory-applications-closed-shell-atoms"><span>Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Pederson, Mark R., E-mail: mark.pederson@science.doe.gov</p> <p>2015-02-14</p> <p>A recent modification of the Perdew-Zunger self-interaction-correction to the density-functional formalism has provided a framework for explicitly restoring unitary invariance to the expression for the total energy. The formalism depends upon construction of Löwdin orthonormalized Fermi-orbitals which parametrically depend on variational quasi-classical electronic positions. Derivatives of these quasi-classical electronic positions, required for efficient minimization of the self-interaction corrected energy, are derived and tested, here, on atoms. Total energies and ionization energies in closed-shell singlet atoms, where correlation is less important, using the Perdew-Wang 1992 Local Density Approximation (PW92) functional, are in good agreement with experiment and non-relativistic quantum-Monte-Carlo results albeitmore » slightly too low.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/servlets/purl/1357784','SCIGOV-STC'); return false;" href="https://www.osti.gov/servlets/purl/1357784"><span>Direct observation of self-energy signatures of the resonant collective mode in Bi 2 Sr 2 CaCu 2 O 8 + δ</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Mou, Daixiang; Kaminski, Adam; Gu, Genda</p> <p></p> <p>Here, we use high-resolution angle-resolved photoemission spectroscopy to study the resonant, collective excitation mode in the superconducting state of Bi2212. By collecting very high-quality data we found noteworthy features in the self-energy in the antinodal region, where the interaction of electrons with the mode is the strongest. This interaction leads to a pronounced peak in the scattering rate and we demonstrate that this feature is directly responsible for the well-known peak-dip-hump structure in cuprates. By studying how the weight of this peak changes with temperature we unequivocally demonstrate that interaction of electrons with the resonant mode in cuprates vanishes atmore » T c and is very much localized in the momentum space close to the antinode. These findings present a consistent picture of line shape and self-energy signatures of the electron-boson coupling in cuprates and resolve long-standing controversy surrounding this issue. The momentum dependence of the strength of electron-mode interaction enables development of quantitative theory of this phenomenon in cuprates.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014PhRvL.113z6407M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014PhRvL.113z6407M"><span>Correlation-Induced Self-Doping in the Iron-Pnictide Superconductor Ba2Ti2Fe2As4O</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Ma, J.-Z.; van Roekeghem, A.; Richard, P.; Liu, Z.-H.; Miao, H.; Zeng, L.-K.; Xu, N.; Shi, M.; Cao, C.; He, J.-B.; Chen, G.-F.; Sun, Y.-L.; Cao, G.-H.; Wang, S.-C.; Biermann, S.; Qian, T.; Ding, H.</p> <p>2014-12-01</p> <p>The electronic structure of the iron-based superconductor Ba2Ti2Fe2As4O (Tconset=23.5 K ) has been investigated by using angle-resolved photoemission spectroscopy and combined local density approximation and dynamical mean field theory calculations. The electronic states near the Fermi level are dominated by both the Fe 3 d and Ti 3 d orbitals, indicating that the spacer layers separating different FeAs layers are also metallic. By counting the enclosed volumes of the Fermi surface sheets, we observe a large self-doping effect; i.e., 0.25 electrons per unit cell are transferred from the FeAs layer to the Ti2As2O layer, leaving the FeAs layer in a hole-doped state. This exotic behavior is successfully reproduced by our dynamical mean field calculations, in which the self-doping effect is attributed to the electronic correlations in the 3 d shells. Our work provides an alternative route of effective doping without element substitution for iron-based superconductors.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1357784-direct-observation-self-energy-signatures-resonant-collective-mode-bi2sr2cacu2o8+','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1357784-direct-observation-self-energy-signatures-resonant-collective-mode-bi2sr2cacu2o8+"><span>Direct observation of self-energy signatures of the resonant collective mode in Bi 2 Sr 2 CaCu 2 O 8 + δ</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Mou, Daixiang; Kaminski, Adam; Gu, Genda</p> <p>2017-05-01</p> <p>Here, we use high-resolution angle-resolved photoemission spectroscopy to study the resonant, collective excitation mode in the superconducting state of Bi2212. By collecting very high-quality data we found noteworthy features in the self-energy in the antinodal region, where the interaction of electrons with the mode is the strongest. This interaction leads to a pronounced peak in the scattering rate and we demonstrate that this feature is directly responsible for the well-known peak-dip-hump structure in cuprates. By studying how the weight of this peak changes with temperature we unequivocally demonstrate that interaction of electrons with the resonant mode in cuprates vanishes atmore » T c and is very much localized in the momentum space close to the antinode. These findings present a consistent picture of line shape and self-energy signatures of the electron-boson coupling in cuprates and resolve long-standing controversy surrounding this issue. The momentum dependence of the strength of electron-mode interaction enables development of quantitative theory of this phenomenon in cuprates.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2006AcPSl..56..561M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2006AcPSl..56..561M"><span>Numerical analysis of the Anderson localization</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Markoš, P.</p> <p>2006-10-01</p> <p>The aim of this paper is to demonstrate, by simple numerical simulations, the main transport properties of disordered electron systems. These systems undergo the metal insulator transition when either Fermi energy crosses the mobility edge or the strength of the disorder increases over critical value. We study how disorder affects the energy spectrum and spatial distribution of electronic eigenstates in the diffusive and insulating regime, as well as in the critical region of the metal-insulator transition. Then, we introduce the transfer matrix and conductance, and we discuss how the quantum character of the electron propagation influences the transport properties of disordered samples. In the weakly disordered systems, the weak localization and anti-localization as well as the universal conductance fluctuation are numerically simulated and discussed. The localization in the one dimensional system is described and interpreted as a purely quantum effect. Statistical properties of the conductance in the critical and localized regimes are demonstrated. Special attention is given to the numerical study of the transport properties of the critical regime and to the numerical verification of the single parameter scaling theory of localization. Numerical data for the critical exponent in the orthogonal models in dimension 2 < d, ≤ 5 are compared with theoretical predictions. We argue that the discrepancy between the theory and numerical data is due to the absence of the self-averaging of transmission quantities. This complicates the analytical analysis of the disordered systems. Finally, theoretical methods of description of weakly disordered systems are explained and their possible generalization to the localized regime is discussed. Since we concentrate on the one-electron propagation at zero temperature, no effects of electron-electron interaction and incoherent scattering are discussed in the paper.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017JChPh.147p4107K','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017JChPh.147p4107K"><span>Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li-Kr</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Kao, Der-you; Withanage, Kushantha; Hahn, Torsten; Batool, Javaria; Kortus, Jens; Jackson, Koblar</p> <p>2017-10-01</p> <p>In the Fermi-Löwdin orbital method for implementing self-interaction corrections (FLO-SIC) in density functional theory (DFT), the local orbitals used to make the corrections are generated in a unitary-invariant scheme via the choice of the Fermi orbital descriptors (FODs). These are M positions in 3-d space (for an M-electron system) that can be loosely thought of as classical electron positions. The orbitals that minimize the DFT energy including the SIC are obtained by finding optimal positions for the FODs. In this paper, we present optimized FODs for the atoms from Li-Kr obtained using an unbiased search method and self-consistent FLO-SIC calculations. The FOD arrangements display a clear shell structure that reflects the principal quantum numbers of the orbitals. We describe trends in the FOD arrangements as a function of atomic number. FLO-SIC total energies for the atoms are presented and are shown to be in close agreement with the results of previous SIC calculations that imposed explicit constraints to determine the optimal local orbitals, suggesting that FLO-SIC yields the same solutions for atoms as these computationally demanding earlier methods, without invoking the constraints.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017MRE.....4k4005M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017MRE.....4k4005M"><span>Impact of strain on electronic and transport properties of 6 nm hydrogenated germanane nano-ribbon channel double gate field effect transistor</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Meher Abhinav, E.; Sundararaj, Anuraj; Gopalakrishnan, Chandrasekaran; Kasmir Raja, S. V.; Chokhra, Saurabh</p> <p>2017-11-01</p> <p>In this work, chair like fully hydrogenated germanane (CGeH) nano-ribbon 6 nm short channel double gate field effect transistor (DG-FET) has been modeled and the impact of strain on the I-V characteristics of CGeH channel has been examined. The bond lengths, binding and formation energies of various hydrogenated geometries of buckled germanane channel were calculated using local density approximation (LDA) with Perdew-Zunger (PZ) and generalized gradient approximation (GGA) with Perdew Burke Ernzerhof (PBE) parameterization. From four various geometries, chair like structure is found to be more stable compared to boat like obtuse, stiruup structure and table like structure. The bandgap versus width, bandgap versus strain characteristics and I-V characteristics had been analyzed at room temperature using density functional theory (DFT). Using self consistent calculation it was observed that the electronic properties of nano-ribbon is independent of length and band structure, but dependent on edge type, strain [Uni-axial (ɛ xx ), bi-axial (ɛ xx = ɛ yy )] and width of the ribbon. The strain engineered hydrogenated germanane (GeH) showed wide direct bandgap (2.3 eV) which could help to build low noise electronic devices that operates at high frequencies. The observed bi-axial compression has high impact on the device transport characteristics with peak to valley ratio (PVR) of 2.14 and 380% increase in peak current compared to pristine CGeH device. The observed strain in CGeH DG-FET could facilitate in designing novel multiple-logic memory devices due to multiple negative differential resistance (NDR) regions.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018JPhCS1011a2072S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018JPhCS1011a2072S"><span>Theoretical study of the dependence of single impurity Anderson model on various parameters within distributional exact diagonalization method</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Syaina, L. P.; Majidi, M. A.</p> <p>2018-04-01</p> <p>Single impurity Anderson model describes a system consisting of non-interacting conduction electrons coupled with a localized orbital having strongly interacting electrons at a particular site. This model has been proven successful to explain the phenomenon of metal-insulator transition through Anderson localization. Despite the well-understood behaviors of the model, little has been explored theoretically on how the model properties gradually evolve as functions of hybridization parameter, interaction energy, impurity concentration, and temperature. Here, we propose to do a theoretical study on those aspects of a single impurity Anderson model using the distributional exact diagonalization method. We solve the model Hamiltonian by randomly generating sampling distribution of some conducting electron energy levels with various number of occupying electrons. The resulting eigenvalues and eigenstates are then used to define the local single-particle Green function for each sampled electron energy distribution using Lehmann representation. Later, we extract the corresponding self-energy of each distribution, then average over all the distributions and construct the local Green function of the system to calculate the density of states. We repeat this procedure for various values of those controllable parameters, and discuss our results in connection with the criteria of the occurrence of metal-insulator transition in this system.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_5");'>5</a></li> <li><a href="#" onclick='return showDiv("page_6");'>6</a></li> <li class="active"><span>7</span></li> <li><a href="#" onclick='return showDiv("page_8");'>8</a></li> <li><a href="#" onclick='return showDiv("page_9");'>9</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_7 --> <div id="page_8" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_6");'>6</a></li> <li><a href="#" onclick='return showDiv("page_7");'>7</a></li> <li class="active"><span>8</span></li> <li><a href="#" onclick='return showDiv("page_9");'>9</a></li> <li><a href="#" onclick='return showDiv("page_10");'>10</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="141"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018EPJB...91..108P','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018EPJB...91..108P"><span>Density-functional energy gaps of solids demystified</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Perdew, John P.; Ruzsinszky, Adrienn</p> <p>2018-06-01</p> <p>The fundamental energy gap of a solid is a ground-state second energy difference. Can one find the fundamental gap from the gap in the band structure of Kohn-Sham density functional theory? An argument of Williams and von Barth (WB), 1983, suggests that one can. In fact, self-consistent band-structure calculations within the local density approximation or the generalized gradient approximation (GGA) yield the fundamental gap within the same approximation for the energy. Such a calculation with the exact density functional would yield a band gap that also underestimates the fundamental gap, because the exact Kohn-Sham potential in a solid jumps up by an additive constant when one electron is added, and the WB argument does not take this effect into account. The WB argument has been extended recently to generalized Kohn-Sham theory, the simplest way to implement meta-GGAs and hybrid functionals self-consistently, with an exchange-correlation potential that is a non-multiplication operator. Since this operator is continuous, the band gap is again the fundamental gap within the same approximation, but, because the approximations are more realistic, so is the band gap. What approximations might be even more realistic?</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014PhRvB..90c5202C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014PhRvB..90c5202C"><span>Hole localization, migration, and the formation of peroxide anion in perovskite SrTiO3</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Chen, Hungru; Umezawa, Naoto</p> <p>2014-07-01</p> <p>Hybrid density functional calculations are carried out to investigate the behavior of holes in SrTiO3. As in many other oxides, it is shown that a hole tend to localize on one oxygen forming an O- anion with a concomitant lattice distortion; therefore a hole polaron. The calculated emission energy from the recombination of the localized hole and a conduction-band electron is about 2.5 eV, in good agreement with experiments. Therefore the localization of the hole or self-trapping is likely to be responsible for the green photoluminescence at low temperature, which was previously attributed to an unknown defect state. Compared to an electron, the calculated hole polaron mobility is three orders of magnitude lower at room temperature. In addition, two O- anions can bind strongly to form an O22- peroxide anion. No electronic states associated with the O22- peroxide anion are located inside the band gap or close to the band edges, indicating that it is electronically inactive. We suggest that in addition to the oxygen vacancy, the formation of the O22- peroxide anion can be an alternative to compensate acceptor doping in SrTiO3.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015MRE.....2k6101Y','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015MRE.....2k6101Y"><span>Self-interaction corrected LDA + U investigations of BiFeO3 properties: plane-wave pseudopotential method</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Yaakob, M. K.; Taib, M. F. M.; Lu, L.; Hassan, O. H.; Yahya, M. Z. A.</p> <p>2015-11-01</p> <p>The structural, electronic, elastic, and optical properties of BiFeO3 were investigated using the first-principles calculation based on the local density approximation plus U (LDA + U) method in the frame of plane-wave pseudopotential density functional theory. The application of self-interaction corrected LDA + U method improved the accuracy of the calculated properties. Results of structural, electronic, elastic, and optical properties of BiFeO3, calculated using the LDA + U method were in good agreement with other calculation and experimental data; the optimized choice of on-site Coulomb repulsion U was 3 eV for the treatment of strong electronic localized Fe 3d electrons. Based on the calculated band structure and density of states, the on-site Coulomb repulsion U had a significant effect on the hybridized O 2p and Fe 3d states at the valence and the conduction band. Moreover, the elastic stiffness tensor, the longitudinal and shear wave velocities, bulk modulus, Poisson’s ratio, and the Debye temperature were calculated for U = 0, 3, and 6 eV. The elastic stiffness tensor, bulk modulus, sound velocities, and Debye temperature of BiFeO3 consistently decreased with the increase of the U value.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27714337','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27714337"><span>One-step formation of multiple Pickering emulsions stabilized by self-assembled poly(dodecyl acrylate-co-acrylic acid) nanoparticles.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Zhu, Ye; Sun, Jianhua; Yi, Chenglin; Wei, Wei; Liu, Xiaoya</p> <p>2016-09-13</p> <p>In this study, a one-step generation of stable multiple Pickering emulsions using pH-responsive polymeric nanoparticles as the only emulsifier was reported. The polymeric nanoparticles were self-assembled from an amphiphilic random copolymer poly(dodecyl acrylate-co-acrylic acid) (PDAA), and the effect of the copolymer content on the size and morphology of PDAA nanoparticles was determined by dynamic light scattering (DLS) and transmission electron microscopy (TEM). The emulsification study of PDAA nanoparticles revealed that multiple Pickering emulsions could be generated through a one-step phase inversion process by using PDAA nanoparticles as the stabilizer. Moreover, the emulsification performance of PDAA nanoparticles at different pH values demonstrated that multiple emulsions with long-time stability could only be stabilized by PDAA nanoparticles at pH 5.5, indicating that the surface wettability of PDAA nanoparticles plays a crucial role in determining the type and stability of the prepared Pickering emulsions. Additionally, the polarity of oil does not affect the emulsification performance of PDAA nanoparticles, and a wide range of oils could be used as the oil phase to prepare multiple emulsions. These results demonstrated that multiple Pickering emulsions could be generated via the one-step emulsification process using self-assembled polymeric nanoparticles as the stabilizer, and the prepared multiple emulsions have promising potential to be applied in the cosmetic, medical, and food industries.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016ApPhL.108p3104S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016ApPhL.108p3104S"><span>Self aligned hysteresis free carbon nanotube field-effect transistors</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Shlafman, M.; Tabachnik, T.; Shtempluk, O.; Razin, A.; Kochetkov, V.; Yaish, Y. E.</p> <p>2016-04-01</p> <p>Hysteresis phenomenon in the transfer characteristics of carbon nanotube field effect transistor (CNT FET) is being considered as the main obstacle for successful realization of electronic devices based on CNTs. In this study, we prepare four kinds of CNTFETs and explore their hysteretic behavior. Two kinds of devices comprise on-surface CNTs (type I) and suspended CNTs (type II) with thin insulating layer underneath and a single global gate which modulates the CNT conductance. The third and fourth types (types III and IV) consist of suspended CNT over a metallic local gate underneath, where for type IV the local gate was patterned self aligned with the source and drain electrodes. The first two types of devices, i.e., type I and II, exhibit substantial hysteresis which increases with scanning range and sweeping time. Under high vacuum conditions and moderate electric fields ( |E |>4 ×106 V /cm ), the hysteresis for on-surface devices cannot be eliminated, as opposed to suspended devices. Interestingly, type IV devices exhibit no hysteresis at all at ambient conditions, and from the different roles which the global and local gates play for the four types of devices, we could learn about the hysteresis mechanism of this system. We believe that these self aligned hysteresis free FETs will enable the realization of different electronic devices and sensors based on CNTs.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29767966','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29767966"><span>Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Crespo-Otero, Rachel; Barbatti, Mario</p> <p>2018-05-16</p> <p>Nonadiabatic mixed quantum-classical (NA-MQC) dynamics methods form a class of computational theoretical approaches in quantum chemistry tailored to investigate the time evolution of nonadiabatic phenomena in molecules and supramolecular assemblies. NA-MQC is characterized by a partition of the molecular system into two subsystems: one to be treated quantum mechanically (usually but not restricted to electrons) and another to be dealt with classically (nuclei). The two subsystems are connected through nonadiabatic couplings terms to enforce self-consistency. A local approximation underlies the classical subsystem, implying that direct dynamics can be simulated, without needing precomputed potential energy surfaces. The NA-MQC split allows reducing computational costs, enabling the treatment of realistic molecular systems in diverse fields. Starting from the three most well-established methods-mean-field Ehrenfest, trajectory surface hopping, and multiple spawning-this review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years. It stresses the relations between approaches and their domains of application. The electronic structure methods most commonly used together with NA-MQC dynamics are reviewed as well. The accuracy and precision of NA-MQC simulations are critically discussed, and general guidelines to choose an adequate method for each application are delivered.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29771126','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29771126"><span>Magnesium Nanoparticle Plasmonics.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Biggins, John S; Yazdi, Sadegh; Ringe, Emilie</p> <p>2018-06-13</p> <p>Nanoparticles of some metals (Cu/Ag/Au) sustain oscillations of their electron cloud called localized surface plasmon resonances (LSPRs). These resonances can occur at optical frequencies and be driven by light, generating enhanced electric fields and spectacular photon scattering. However, current plasmonic metals are rare, expensive, and have a limited resonant frequency range. Recently, much attention has been focused on earth-abundant Al, but Al nanoparticles cannot resonate in the IR. The earth-abundant Mg nanoparticles reported here surmount this limitation. A colloidal synthesis forms hexagonal nanoplates, reflecting Mg's simple hexagonal lattice. The NPs form a thin self-limiting oxide layer that renders them stable suspended in 2-propanol solution for months and dry in air for at least two week. They sustain LSPRs observable in the far-field by optical scattering spectroscopy. Electron energy loss spectroscopy experiments and simulations reveal multiple size-dependent resonances with energies across the UV, visible, and IR. The symmetry of the modes and their interaction with the underlying substrate are studied using numerical methods. Colloidally synthesized Mg thus offers a route to inexpensive, stable nanoparticles with novel shapes and resonances spanning the entire UV-vis-NIR spectrum, making them a flexible addition to the nanoplasmonics toolbox.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015AGUFMSA31D2368Y','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015AGUFMSA31D2368Y"><span>Large Scale Ionospheric Response During March 17, 2013 Geomagnetic Storm: Reanalysis Based on Multiple Satellites Observations and TIEGCM Simulations</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Yue, X.; Wang, W.; Schreiner, W. S.; Kuo, Y. H.; Lei, J.; Liu, J.; Burns, A. G.; Zhang, Y.; Zhang, S.</p> <p>2015-12-01</p> <p>Based on slant total electron content (TEC) observations made by ~10 satellites and ~450 ground IGS GNSS stations, we constructed a 4-D ionospheric electron density reanalysis during the March 17, 2013 geomagnetic storm. Four main large-scale ionospheric disturbances are identified from reanalysis: (1) The positive storm during the initial phase; (2) The SED (storm enhanced density) structure in both northern and southern hemisphere; (3) The large positive storm in main phase; (4) The significant negative storm in middle and low latitude during recovery phase. We then run the NCAR-TIEGCM model with Heelis electric potential empirical model as polar input. The TIEGCM can reproduce 3 of 4 large-scale structures (except SED) very well. We then further analyzed the altitudinal variations of these large-scale disturbances and found several interesting things, such as the altitude variation of SED, the rotation of positive/negative storm phase with local time. Those structures could not be identified clearly by traditional used data sources, which either has no gloval coverage or no vertical resolution. The drivers such as neutral wind/density and electric field from TIEGCM simulations are also analyzed to self-consistantly explain the identified disturbance features.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017AGUFMSH33B2782A','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017AGUFMSH33B2782A"><span>Bicoherence Analysis of Electrostatic Interchange Mode Coupling in a Turbulent Laboratory Magnetosphere</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Abler, M. C.; Mauel, M. E.; Saperstein, A.</p> <p>2017-12-01</p> <p>Plasmas confined by a strong dipole field exhibit interchange and entropy mode turbulence, which previous experiments have shown respond locally to active feedback [1]. On the Collisionless Terrella Experiment (CTX), this turbulence is characterized by low frequency, low order, quasi-coherent modes with complex spectral dynamics. We apply bicoherence analysis [2] to study nonlinear phase coupling in a variety of scenarios. First, we study the self-interaction of the naturally occurring interchange turbulence; this analysis is then expanded to include the effects of single or multiple driven modes in the frequency range of the background turbulent oscillations. Initial measurements of coupling coefficients are presented in both cases. Driven low frequency interchange modes are observed to generate multiple harmonics which persist throughout the plasma, becoming weaker as they propagate away from the actuator in the direction of the electron magnetic drift. Future work is also discussed, including application of wavelet bicoherence analysis and applications to planetary magnetospheres. [1] Roberts, Mauel, and Worstell, Phys Plasmas (2015). [2] Grierson, Worstell, and Mauel, Phys Plasmas (2009). Supported by NSF-DOE Partnership for Plasma Science Grants DOE-DE-FG02-00ER54585 and NSF-PHY-1201896.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/5535208-electronic-structural-properties-lu-under-pressure-relation-structural-phases-rare-earth-metals','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/5535208-electronic-structural-properties-lu-under-pressure-relation-structural-phases-rare-earth-metals"><span>Electronic and structural properties of Lu under pressure: Relation to structural phases of the rare-earth metals</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Min, B.I.; Oguchi, T.; Jansen, H.J.F.</p> <p>1986-07-15</p> <p>Ground-state electronic and structural properties of Lu under pressure are investigated with use of the self-consistent all-electron total-energy linear muffin-tin orbital band-structure method within a local-density-functional approximation. Pressure-induced structural transitions are found to occur in the following sequence: hcp--(Sm-type)--dhcp--fcc, which is the same as that observed in the crystal structures of the trivalent rare-earth metals with decreasing atomic number. This structural transition is correlated with the increase in the number of d-italic electrons under pressure.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26574371','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26574371"><span>The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Wang, Changwei; Mo, Yirong; Wagner, J Philipp; Schreiner, Peter R; Jemmis, Eluvathingal D; Danovich, David; Shaik, Sason</p> <p>2015-04-14</p> <p>We investigated the nature of the cohesive energy between graphane sheets via multiple CH···HC interactions, using density functional theory (DFT) including dispersion correction (Grimme's D3 approach) computations of [n]graphane σ dimers (n = 6-73). For comparison, we also evaluated the binding between graphene sheets that display prototypical π/π interactions. The results were analyzed using the block-localized wave function (BLW) method, which is a variant of ab initio valence bond (VB) theory. BLW interprets the intermolecular interactions in terms of frozen interaction energy (ΔE(F)) composed of electrostatic and Pauli repulsion interactions, polarization (ΔE(pol)), charge-transfer interaction (ΔE(CT)), and dispersion effects (ΔE(disp)). The BLW analysis reveals that the cohesive energy between graphane sheets is dominated by two stabilizing effects, namely intermolecular London dispersion and two-way charge transfer energy due to the σ(CH) → σ*(HC) interactions. The shift of the electron density around the nonpolar covalent C-H bonds involved in the intermolecular interaction decreases the C-H bond lengths uniformly by 0.001 Å. The ΔE(CT) term, which accounts for ∼15% of the total binding energy, results in the accumulation of electron density in the interface area between two layers. This accumulated electron density thus acts as an electronic "glue" for the graphane layers and constitutes an important driving force in the self-association and stability of graphane under ambient conditions. Similarly, the "double faced adhesive tape" style of charge transfer interactions was also observed among graphene sheets in which it accounts for ∼18% of the total binding energy. The binding energy between graphane sheets is additive and can be expressed as a sum of CH···HC interactions, or as a function of the number of C-H bonds.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3896814','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3896814"><span>Electron transport and light-harvesting switches in cyanobacteria</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Mullineaux, Conrad W.</p> <p>2014-01-01</p> <p>Cyanobacteria possess multiple mechanisms for regulating the pathways of photosynthetic and respiratory electron transport. Electron transport may be regulated indirectly by controlling the transfer of excitation energy from the light-harvesting complexes, or it may be more directly regulated by controlling the stoichiometry, localization, and interactions of photosynthetic and respiratory electron transport complexes. Regulation of the extent of linear vs. cyclic electron transport is particularly important for controlling the redox balance of the cell. This review discusses what is known of the regulatory mechanisms and the timescales on which they occur, with particular regard to the structural reorganization needed and the constraints imposed by the limited mobility of membrane-integral proteins in the crowded thylakoid membrane. Switching mechanisms requiring substantial movement of integral thylakoid membrane proteins occur on slower timescales than those that require the movement only of cytoplasmic or extrinsic membrane proteins. This difference is probably due to the restricted diffusion of membrane-integral proteins. Multiple switching mechanisms may be needed to regulate electron transport on different timescales. PMID:24478787</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/servlets/purl/1184583','SCIGOV-STC'); return false;" href="https://www.osti.gov/servlets/purl/1184583"><span>In situ measurements of a homogeneous to heterogeneous transition in the plastic response of ion-irradiated <111> Ni microspecimens</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Zhao, Xinyu; Strickland, Daniel J.; Derlet, Peter M.</p> <p></p> <p>We report on the use of quantitative in situ microcompression experiments in a scanning electron microscope to systematically investigate the effect of self-ion irradiation damage on the full plastic response of <111> Ni. In addition to the well-known irradiationinduced increases in the yield and flow strengths with increasing dose, we measure substantial changes in plastic flow intermittency behavior, manifested as stress drops accompanying energy releases as the driven material transits critical states. At low irradiation doses, the magnitude of stress drops reduces relative to the unirradiated material and plastic slip proceeds on multiple slip systems, leading to quasi-homogeneous plastic flow.more » In contrast, highly irradiated specimens exhibit pronounced shear localization on parallel slip planes, which we ascribe to the onset of defect free channels normally seen in bulk irradiated materials. Our in situ testing system and approach allows for a quantitative study of the energy release and dynamics associated with defect free channel formation and subsequent localization. As a result, this study provides fundamental insight to the nature of interactions between mobile dislocations and irradiation-mediated and damage-dependent defect structures.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1184583-situ-measurements-homogeneous-heterogeneous-transition-plastic-response-ion-irradiated-lt-gt-ni-microspecimens','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1184583-situ-measurements-homogeneous-heterogeneous-transition-plastic-response-ion-irradiated-lt-gt-ni-microspecimens"><span>In situ measurements of a homogeneous to heterogeneous transition in the plastic response of ion-irradiated <111> Ni microspecimens</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Zhao, Xinyu; Strickland, Daniel J.; Derlet, Peter M.; ...</p> <p>2015-02-11</p> <p>We report on the use of quantitative in situ microcompression experiments in a scanning electron microscope to systematically investigate the effect of self-ion irradiation damage on the full plastic response of <111> Ni. In addition to the well-known irradiationinduced increases in the yield and flow strengths with increasing dose, we measure substantial changes in plastic flow intermittency behavior, manifested as stress drops accompanying energy releases as the driven material transits critical states. At low irradiation doses, the magnitude of stress drops reduces relative to the unirradiated material and plastic slip proceeds on multiple slip systems, leading to quasi-homogeneous plastic flow.more » In contrast, highly irradiated specimens exhibit pronounced shear localization on parallel slip planes, which we ascribe to the onset of defect free channels normally seen in bulk irradiated materials. Our in situ testing system and approach allows for a quantitative study of the energy release and dynamics associated with defect free channel formation and subsequent localization. As a result, this study provides fundamental insight to the nature of interactions between mobile dislocations and irradiation-mediated and damage-dependent defect structures.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2005APS..MARS35002V','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2005APS..MARS35002V"><span>Charge injection and transport in a single organic monolayer island</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Vuillaume, Dominique</p> <p>2005-03-01</p> <p>We report how electrons and holes, that are locally injected in a single organic monolayer island (where organic monolayers are made from sublimated oligomers (pentacene and other oligoacenes), or made from chemisorption in solution (self-assembled monolayers) of pi-conjugated moieties), stay localized or are able to delocalize over the island as a function of the molecular conformation (order vs. disorder) of this island. Charge carriers were locally injected by the apex of an atomic force microscope tip, and the resulting two-dimensional distribution and concentration of injected charges were measured by electrical force microscopy (EFM) experiments. We show that in crystalline monolayer islands, both electrons and holes can be equally injected, at a similar charge concentration for symmetric injection bias conditions, and that both charge carriers are delocalized over the whole island. On the contrary, charges injected into a more disordered monolayer stay localized at their injection point. These different results are discussed in relation with the electrical performances of molecular devices made from these monolayers (OFET, SAMFET). These results provide insight into the electronic properties, at the nanometer scale, of these molecular devices.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://eric.ed.gov/?q=Quantitative+AND+research%2c+AND+quasi+AND+experimental%2c+AND+non+AND+equivalent+AND+control+AND+group+AND+design&id=ED583436','ERIC'); return false;" href="https://eric.ed.gov/?q=Quantitative+AND+research%2c+AND+quasi+AND+experimental%2c+AND+non+AND+equivalent+AND+control+AND+group+AND+design&id=ED583436"><span>Middle School Engineering Problem Solving Using Traditional vs. E-PBL Module Instruction</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.eric.ed.gov/ERICWebPortal/search/extended.jsp?_pageLabel=advanced">ERIC Educational Resources Information Center</a></p> <p>Baele, Loren C.</p> <p>2017-01-01</p> <p>This multiple methods (Denzin, 1978) study investigated two instructional approaches, traditional module and electronic Problem-Based Learning instruction (e-PBL), used within a middle school engineering classroom focused on the variables of engagement, content knowledge, student self-assessment and teacher assessment of problem solving solutions.…</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5898832','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5898832"><span>Multiple heteroatom substitution to graphene nanoribbon</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Meyer, Ernst</p> <p>2018-01-01</p> <p>Substituting heteroatoms into nanostructured graphene elements, such as graphene nanoribbons, offers the possibility for atomic engineering of electronic properties. To characterize these substitutions, functionalized atomic force microscopy (AFM)—a tool to directly resolve chemical structures—is one of the most promising tools, yet the chemical analysis of heteroatoms has been rarely performed. We synthesized multiple heteroatom-substituted graphene nanoribbons and showed that AFM can directly resolve elemental differences and can be correlated to the van der Waals radii, as well as the modulated local electron density caused by the substitution. This elemental-sensitive measurement takes an important step in the analysis of functionalized two-dimensional carbon materials. PMID:29662955</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://www.dtic.mil/docs/citations/ADA606810','DTIC-ST'); return false;" href="http://www.dtic.mil/docs/citations/ADA606810"><span>Visualizing Host-Nation Sentiment at the Tactical Edge</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.dtic.mil/">DTIC Science & Technology</a></p> <p></p> <p>2014-06-01</p> <p>HUMINT) and open source intelligence ( OSINT ) become prioritized above more traditional intelligence based on signals (SIGINT) and electronic sources...reliance on HUMINT and OSINT . Soldiers as peacekeepers must manage multiple information assets and resources, often relying on local and international</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/28593935','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/28593935"><span>Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Ismail-Beigi, Sohrab</p> <p>2017-09-27</p> <p>The question of which non-interacting Green's function 'best' describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a realistic manner. Here, we study this question within the framework of Baym-Kadanoff theory, an approach where one locates the stationary point of a total energy functional of the one-particle Green's function in order to find the total ground-state energy as well as all one-particle properties such as the density matrix, chemical potential, or the quasiparticle energy spectrum and quasiparticle wave functions. For the case of the Klein functional, our basic finding is that minimizing the length of the gradient of the total energy functional over non-interacting Green's functions yields a set of self-consistent equations for quasiparticles that is identical to those of the quasiparticle self-consistent GW (QSGW) (van Schilfgaarde et al 2006 Phys. Rev. Lett. 96 226402-4) approach, thereby providing an a priori justification for such an approach to electronic structure calculations. In fact, this result is general, applies to any self-energy operator, and is not restricted to any particular approximation, e.g., the GW approximation for the self-energy. The approach also shows that, when working in the basis of quasiparticle states, solving the diagonal part of the self-consistent Dyson equation is of primary importance while the off-diagonals are of secondary importance, a common observation in the electronic structure literature of self-energy calculations. Finally, numerical tests and analytical arguments show that when the Dyson equation produces multiple quasiparticle solutions corresponding to a single non-interacting state, minimizing the length of the gradient translates into choosing the solution with largest quasiparticle weight.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29926860','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29926860"><span>Localized electronic structures of graphene oxide studied using scanning tunneling microscopy and spectroscopy.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Katano, Satoshi; Wei, Tao; Sasajima, Takumi; Kasama, Ryuhei; Uehara, Yoichi</p> <p>2018-06-21</p> <p>We have used scanning tunneling microscopy (STM) to elucidate the nanoscale electronic structures of graphene oxide (GO). The unreduced GO layer was imaged using STM without reduction processes when deposited on a Au(111) surface covered with an octanethiolate self-assembled monolayer (C8S-SAM). The STM image of the GO sheet exhibits a grainy structure having a thickness of about 1 nm, which is in good agreement with the previous results obtained using atomic force microscopy (AFM). We found that the C8S-SAM suppresses the adsorption of water remaining on the substrate, which would be important to accomplish the nanoscale imaging of the unreduced GO by STM. Furthermore, we successfully detected the π and π* states localized in the GO sheet using scanning tunneling spectroscopy (STS). The π-π* gap energy and the gap center are not uniform within the GO sheet, indicating the existence of various sizes of the sp2 domain and evidence for the local electronic doping by the substituents.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_6");'>6</a></li> <li><a href="#" onclick='return showDiv("page_7");'>7</a></li> <li class="active"><span>8</span></li> <li><a href="#" onclick='return showDiv("page_9");'>9</a></li> <li><a href="#" onclick='return showDiv("page_10");'>10</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_8 --> <div id="page_9" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_7");'>7</a></li> <li><a href="#" onclick='return showDiv("page_8");'>8</a></li> <li class="active"><span>9</span></li> <li><a href="#" onclick='return showDiv("page_10");'>10</a></li> <li><a href="#" onclick='return showDiv("page_11");'>11</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="161"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29884884','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29884884"><span>Interplay between spherical confinement and particle shape on the self-assembly of rounded cubes.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Wang, Da; Hermes, Michiel; Kotni, Ramakrishna; Wu, Yaoting; Tasios, Nikos; Liu, Yang; de Nijs, Bart; van der Wee, Ernest B; Murray, Christopher B; Dijkstra, Marjolein; van Blaaderen, Alfons</p> <p>2018-06-08</p> <p>Self-assembly of nanoparticles (NPs) inside drying emulsion droplets provides a general strategy for hierarchical structuring of matter at different length scales. The local orientation of neighboring crystalline NPs can be crucial to optimize for instance the optical and electronic properties of the self-assembled superstructures. By integrating experiments and computer simulations, we demonstrate that the orientational correlations of cubic NPs inside drying emulsion droplets are significantly determined by their flat faces. We analyze the rich interplay of positional and orientational order as the particle shape changes from a sharp cube to a rounded cube. Sharp cubes strongly align to form simple-cubic superstructures whereas rounded cubes assemble into icosahedral clusters with additionally strong local orientational correlations. This demonstrates that the interplay between packing, confinement and shape can be utilized to develop new materials with novel properties.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015HESS...19.2133A','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015HESS...19.2133A"><span>Coupled local facilitation and global hydrologic inhibition drive landscape geometry in a patterned peatland</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Acharya, S.; Kaplan, D. A.; Casey, S.; Cohen, M. J.; Jawitz, J. W.</p> <p>2015-05-01</p> <p>Self-organized landscape patterning can arise in response to multiple processes. Discriminating among alternative patterning mechanisms, particularly where experimental manipulations are untenable, requires process-based models. Previous modeling studies have attributed patterning in the Everglades (Florida, USA) to sediment redistribution and anisotropic soil hydraulic properties. In this work, we tested an alternate theory, the self-organizing-canal (SOC) hypothesis, by developing a cellular automata model that simulates pattern evolution via local positive feedbacks (i.e., facilitation) coupled with a global negative feedback based on hydrology. The model is forced by global hydroperiod that drives stochastic transitions between two patch types: ridge (higher elevation) and slough (lower elevation). We evaluated model performance using multiple criteria based on six statistical and geostatistical properties observed in reference portions of the Everglades landscape: patch density, patch anisotropy, semivariogram ranges, power-law scaling of ridge areas, perimeter area fractal dimension, and characteristic pattern wavelength. Model results showed strong statistical agreement with reference landscapes, but only when anisotropically acting local facilitation was coupled with hydrologic global feedback, for which several plausible mechanisms exist. Critically, the model correctly generated fractal landscapes that had no characteristic pattern wavelength, supporting the invocation of global rather than scale-specific negative feedbacks.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015HESSD..12.1247A','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015HESSD..12.1247A"><span>Coupled local facilitation and global hydrologic inhibition drive landscape geometry in a patterned peatland</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Acharya, S.; Kaplan, D. A.; Casey, S.; Cohen, M. J.; Jawitz, J. W.</p> <p>2015-01-01</p> <p>Self-organized landscape patterning can arise in response to multiple processes. Discriminating among alternative patterning mechanisms, particularly where experimental manipulations are untenable, requires process-based models. Previous modeling studies have attributed patterning in the Everglades (Florida, USA) to sediment redistribution and anisotropic soil hydraulic properties. In this work, we tested an alternate theory, the self-organizing canal (SOC) hypothesis, by developing a cellular automata model that simulates pattern evolution via local positive feedbacks (i.e., facilitation) coupled with a global negative feedback based on hydrology. The model is forced by global hydroperiod that drives stochastic transitions between two patch types: ridge (higher elevation) and slough (lower elevation). We evaluated model performance using multiple criteria based on six statistical and geostatistical properties observed in reference portions of the Everglades landscape: patch density, patch anisotropy, semivariogram ranges, power-law scaling of ridge areas, perimeter area fractal dimension, and characteristic pattern wavelength. Model results showed strong statistical agreement with reference landscapes, but only when anisotropically acting local facilitation was coupled with hydrologic global feedback, for which several plausible mechanisms exist. Critically, the model correctly generated fractal landscapes that had no characteristic pattern wavelength, supporting the invocation of global rather than scale-specific negative feedbacks.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1263911-combined-single-crystal-polarized-xafs-xrd-high-pressure-probing-interplay-between-lattice-distortions-electronic-order-multiple-length-scales-high-cuprates','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1263911-combined-single-crystal-polarized-xafs-xrd-high-pressure-probing-interplay-between-lattice-distortions-electronic-order-multiple-length-scales-high-cuprates"><span>Combined single crystal polarized XAFS and XRD at high pressure: probing the interplay between lattice distortions and electronic order at multiple length scales in high T c cuprates</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Fabbris, G.; Hücker, M.; Gu, G. D.; ...</p> <p>2016-07-14</p> <p>Some of the most exotic material properties derive from electronic states with short correlation length (~10-500 Å), suggesting that the local structural symmetry may play a relevant role in their behavior. In this study, we discuss the combined use of polarized x-ray absorption fine structure and x-ray diffraction at high pressure as a powerful method to tune and probe structural and electronic orders at multiple length scales. Besides addressing some of the technical challenges associated with such experiments, we illustrate this approach with results obtained in the cuprate La 1.875Ba 0.125CuO 4, in which the response of electronic order tomore » pressure can only be understood by probing the structure at the relevant length scales.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29329268','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29329268"><span>Anomaly Detection in Nanofibrous Materials by CNN-Based Self-Similarity.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Napoletano, Paolo; Piccoli, Flavio; Schettini, Raimondo</p> <p>2018-01-12</p> <p>Automatic detection and localization of anomalies in nanofibrous materials help to reduce the cost of the production process and the time of the post-production visual inspection process. Amongst all the monitoring methods, those exploiting Scanning Electron Microscope (SEM) imaging are the most effective. In this paper, we propose a region-based method for the detection and localization of anomalies in SEM images, based on Convolutional Neural Networks (CNNs) and self-similarity. The method evaluates the degree of abnormality of each subregion of an image under consideration by computing a CNN-based visual similarity with respect to a dictionary of anomaly-free subregions belonging to a training set. The proposed method outperforms the state of the art.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26455835','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26455835"><span>Multiple coupled landscapes and non-adiabatic dynamics with applications to self-activating genes.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Chen, Cong; Zhang, Kun; Feng, Haidong; Sasai, Masaki; Wang, Jin</p> <p>2015-11-21</p> <p>Many physical, chemical and biochemical systems (e.g. electronic dynamics and gene regulatory networks) are governed by continuous stochastic processes (e.g. electron dynamics on a particular electronic energy surface and protein (gene product) synthesis) coupled with discrete processes (e.g. hopping among different electronic energy surfaces and on and off switching of genes). One can also think of the underlying dynamics as the continuous motion on a particular landscape and discrete hoppings among different landscapes. The main difference of such systems from the intra-landscape dynamics alone is the emergence of the timescale involved in transitions among different landscapes in addition to the timescale involved in a particular landscape. The adiabatic limit when inter-landscape hoppings are fast compared to continuous intra-landscape dynamics has been studied both analytically and numerically, but the analytical treatment of the non-adiabatic regime where the inter-landscape hoppings are slow or comparable to continuous intra-landscape dynamics remains challenging. In this study, we show that there exists mathematical mapping of the dynamics on 2(N) discretely coupled N continuous dimensional landscapes onto one single landscape in 2N dimensional extended continuous space. On this 2N dimensional landscape, eddy current emerges as a sign of non-equilibrium non-adiabatic dynamics and plays an important role in system evolution. Many interesting physical effects such as the enhancement of fluctuations, irreversibility, dissipation and optimal kinetics emerge due to non-adiabaticity manifested by the eddy current illustrated for an N = 1 self-activator. We further generalize our theory to the N-gene network with multiple binding sites and multiple synthesis rates for discretely coupled non-equilibrium stochastic physical and biological systems.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/22239773','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/22239773"><span>Importance of the correlation contribution for local hybrid functionals: range separation and self-interaction corrections.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Arbuznikov, Alexei V; Kaupp, Martin</p> <p>2012-01-07</p> <p>Local hybrid functionals with their position-dependent exact-exchange admixture are a conceptually simple and promising extension of the concept of a hybrid functional. Local hybrids based on a simple mixing of the local spin density approximation (LSDA) with exact exchange have been shown to be successful for thermochemistry, reaction barriers, and a range of other properties. So far, the combination of this generation of local hybrids with an LSDA correlation functional has been found to give the most favorable results for atomization energies, for a range of local mixing functions (LMFs) governing the exact-exchange admixture. Here, we show that the choice of correlation functional to be used with local hybrid exchange crucially influences the parameterization also of the exchange part as well as the overall performance. A novel ansatz for the correlation part of local hybrids is suggested based on (i) range-separation of LSDA correlation into short-range (SR) and long-range (LR) parts, and (ii) partial or full elimination of the one-electron self-correlation from the SR part. It is shown that such modified correlation functionals allow overall larger exact exchange admixture in thermochemically competitive local hybrids than before. This results in improvements for reaction barriers and for other properties crucially influenced by self-interaction errors, as demonstrated by a number of examples. Based on the range-separation approach, a fresh view on the breakdown of the correlation energy into dynamical and non-dynamical parts is suggested.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=386776','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=386776"><span>Specialized nucleoprotein structures at the origin of replication of bacteriophage lambda: localized unwinding of duplex DNA by a six-protein reaction.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Dodson, M; Echols, H; Wickner, S; Alfano, C; Mensa-Wilmot, K; Gomes, B; LeBowitz, J; Roberts, J D; McMacken, R</p> <p>1986-01-01</p> <p>The O protein of bacteriophage lambda localizes the initiation of DNA replication to a unique site on the lambda genome, ori lambda. By means of electron microscopy, we infer that the binding of O to ori lambda initiates a series of protein addition and transfer reactions that culminate in localized unwinding of the origin DNA, generating a prepriming structure for the initiation of DNA replication. We can define three stages of this prepriming reaction, the first two of which we have characterized previously. First, dimeric O protein binds to multiple DNA binding sites and self-associates to form a nucleoprotein structure, the O-some. Second, lambda P and host DnaB proteins interact with the O-some to generate a larger complex that includes additional DNA from an A + T-rich region adjacent to the O binding sites. Third, the addition of the DnaJ, DnaK, and Ssb proteins and ATP results in an origin-specific unwinding reaction, probably catalyzed by the helicase activity of DnaB. The unwinding reaction is unidirectional, proceeding "rightward" from the origin. The minimal DNA sequence competent for unwinding consists of two O binding sites and the adjacent A + T-rich region to the right of the binding sites. We conclude that the lambda O protein localizes and initiates a six-protein sequential reaction responsible for but preceding the precise initiation of DNA replication. Specialized nucleoprotein structures similar to the O-some may be a general feature of DNA transactions requiring extraordinary precision in localization and control. Images PMID:3020552</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2011APS..MARD24005S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2011APS..MARD24005S"><span>Self-Consistent Monte Carlo Study of the Coulomb Interaction under Nano-Scale Device Structures</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Sano, Nobuyuki</p> <p>2011-03-01</p> <p>It has been pointed that the Coulomb interaction between the electrons is expected to be of crucial importance to predict reliable device characteristics. In particular, the device performance is greatly degraded due to the plasmon excitation represented by dynamical potential fluctuations in high-doped source and drain regions by the channel electrons. We employ the self-consistent 3D Monte Carlo (MC) simulations, which could reproduce both the correct mobility under various electron concentrations and the collective plasma waves, to study the physical impact of dynamical potential fluctuations on device performance under the Double-gate MOSFETs. The average force experienced by an electron due to the Coulomb interaction inside the device is evaluated by performing the self-consistent MC simulations and the fixed-potential MC simulations without the Coulomb interaction. Also, the band-tailing associated with the local potential fluctuations in high-doped source region is quantitatively evaluated and it is found that the band-tailing becomes strongly dependent of position in real space even inside the uniform source region. This work was partially supported by Grants-in-Aid for Scientific Research B (No. 2160160) from the Ministry of Education, Culture, Sports, Science and Technology in Japan.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/23635138','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/23635138"><span>High-resolution electron spectroscopy of lanthanide (Ce, Pr, and Nd) complexes of cyclooctatetraene: the role of 4f electrons.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Kumari, Sudesh; Roudjane, Mourad; Hewage, Dilrukshi; Liu, Yang; Yang, Dong-Sheng</p> <p>2013-04-28</p> <p>Cerium, praseodymium, and neodymium complexes of 1,3,5,7-cyclooctatetraene (COT) complexes were produced in a laser-vaporization metal cluster source and studied by pulsed-field ionization zero electron kinetic energy spectroscopy and quantum chemical calculations. The computations included the second-order Møller-Plesset perturbation theory, the coupled cluster method with single, double, and perturbative triple excitations, and the state-average complete active space self-consistent field method. The spectrum of each complex exhibits multiple band systems and is assigned to ionization of several low-energy electronic states of the neutral complex. This observation is different from previous studies of M(COT) (M = Sc, Y, La, and Gd), for which a single band system was observed. The presence of the multiple low-energy electronic states is caused by the splitting of the partially filled lanthanide 4f orbitals in the ligand field, and the number of the low-energy states increases rapidly with increasing number of the metal 4f electrons. On the other hand, the 4f electrons have a small effect on the geometries and vibrational frequencies of these lanthanide complexes.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1392251-validity-local-approximation-iron-pnictides-chalcogenides','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1392251-validity-local-approximation-iron-pnictides-chalcogenides"><span>Validity of the local approximation in iron pnictides and chalcogenides</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Sémon, Patrick; Haule, Kristjan; Kotliar, Gabriel</p> <p>2017-05-08</p> <p>We introduce a methodology to treat different degrees of freedom at different levels of approximation. We use cluster DMFT (dynamical mean field theory) for the t 2g electrons and single site DMFT for the e g electrons to study the normal state of the iron pnictides and chalcogenides. Furthermore, in the regime of moderate mass renormalizations, the self-energy is very local, justifying the success of single site DMFT for these materials and for other Hunds metals. Here we solve the corresponding impurity model with CTQMC (continuous time quantum Monte Carlo) and find that the minus sign problem is not severemore » in regimes of moderate mass renormalization.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5321450','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5321450"><span>Self-assembly of electronically abrupt borophene/organic lateral heterostructures</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Liu, Xiaolong; Wei, Zonghui; Balla, Itamar; Mannix, Andrew J.; Guisinger, Nathan P.; Luijten, Erik; Hersam, Mark C.</p> <p>2017-01-01</p> <p>Two-dimensional boron sheets (that is, borophene) have recently been realized experimentally and found to have promising electronic properties. Because electronic devices and systems require the integration of multiple materials with well-defined interfaces, it is of high interest to identify chemical methods for forming atomically abrupt heterostructures between borophene and electronically distinct materials. Toward this end, we demonstrate the self-assembly of lateral heterostructures between borophene and perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA). These lateral heterostructures spontaneously form upon deposition of PTCDA onto submonolayer borophene on Ag(111) substrates as a result of the higher adsorption enthalpy of PTCDA on Ag(111) and lateral hydrogen bonding among PTCDA molecules, as demonstrated by molecular dynamics simulations. In situ x-ray photoelectron spectroscopy confirms the weak chemical interaction between borophene and PTCDA, while molecular-resolution ultrahigh-vacuum scanning tunneling microscopy and spectroscopy reveal an electronically abrupt interface at the borophene/PTCDA lateral heterostructure interface. As the first demonstration of a borophene-based heterostructure, this work will inform emerging efforts to integrate borophene into nanoelectronic applications. PMID:28261662</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2005PhDT.......174B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2005PhDT.......174B"><span>Local gate control in carbon nanotube quantum devices</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Biercuk, Michael Jordan</p> <p></p> <p>This thesis presents transport measurements of carbon nanotube electronic devices operated in the quantum regime. Nanotubes are contacted by source and drain electrodes, and multiple lithographically-patterned electrostatic gates are aligned to each device. Transport measurements of device conductance or current as a function of local gate voltages reveal that local gates couple primarily to the proximal section of the nanotube, hence providing spatially localized control over carrier density along the nanotube length. Further, using several different techniques we are able to produce local depletion regions along the length of a tube. This phenomenon is explored in detail for different contact metals to the nanotube. We utilize local gating techniques to study multiple quantum dots in carbon nanotubes produced both by naturally occurring defects, and by the controlled application of voltages to depletion gates. We study double quantum dots in detail, where transport measurements reveal honeycomb charge stability diagrams. We extract values of energy-level spacings, capacitances, and interaction energies for this system, and demonstrate independent control over all relevant tunneling rates. We report rf-reflectometry measurements of gate-defined carbon nanotube quantum dots with integrated charge sensors. Aluminum rf-SETs are electrostatically coupled to carbon nanotube devices and detect single electron charging phenomena in the Coulomb blockade regime. Simultaneous correlated measurements of single electron charging are made using reflected rf power from the nanotube itself and from the rf-SET on microsecond time scales. We map charge stability diagrams for the nanotube quantum dot via charge sensing, observing Coulomb charging diamonds beyond the first order. Conductance measurements of carbon nanotubes containing gated local depletion regions exhibit plateaus as a function of gate voltage, spaced by approximately 1e2/h, the quantum of conductance for a single (non-degenerate) mode. Plateau structure is investigated as a function of bias voltage, temperature, and magnetic field. We speculate on the origin of this surprising quantization, which appears to lack band and spin degeneracy.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017PhRvB..95f4309B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017PhRvB..95f4309B"><span>Scattering of an electronic wave packet by a one-dimensional electron-phonon-coupled structure</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Brockt, C.; Jeckelmann, E.</p> <p>2017-02-01</p> <p>We investigate the scattering of an electron by phonons in a small structure between two one-dimensional tight-binding leads. This model mimics the quantum electron transport through atomic wires or molecular junctions coupled to metallic leads. The electron-phonon-coupled structure is represented by the Holstein model. We observe permanent energy transfer from the electron to the phonon system (dissipation), transient self-trapping of the electron in the electron-phonon-coupled structure (due to polaron formation and multiple reflections at the structure edges), and transmission resonances that depend strongly on the strength of the electron-phonon coupling and the adiabaticity ratio. A recently developed TEBD algorithm, optimized for bosonic degrees of freedom, is used to simulate the quantum dynamics of a wave packet launched against the electron-phonon-coupled structure. Exact results are calculated for a single electron-phonon site using scattering theory and analytical approximations are obtained for limiting cases.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/20634106-criticality-electron-nucleus-cusp-condition-local-effective-potential-energy-theories','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/20634106-criticality-electron-nucleus-cusp-condition-local-effective-potential-energy-theories"><span>Criticality of the electron-nucleus cusp condition to local effective potential-energy theories</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Pan Xiaoyin; Sahni, Viraht; Graduate School of the City University of New York, 360 Fifth Avenue, New York, New York 10016</p> <p>2003-01-01</p> <p>Local(multiplicative) effective potential energy-theories of electronic structure comprise the transformation of the Schroedinger equation for interacting Fermi systems to model noninteracting Fermi or Bose systems whereby the equivalent density and energy are obtained. By employing the integrated form of the Kato electron-nucleus cusp condition, we prove that the effective electron-interaction potential energy of these model fermions or bosons is finite at a nucleus. The proof is general and valid for arbitrary system whether it be atomic, molecular, or solid state, and for arbitrary state and symmetry. This then provides justification for all prior work in the literature based on themore » assumption of finiteness of this potential energy at a nucleus. We further demonstrate the criticality of the electron-nucleus cusp condition to such theories by an example of the hydrogen molecule. We show thereby that both model system effective electron-interaction potential energies, as determined from densities derived from accurate wave functions, will be singular at the nucleus unless the wave function satisfies the electron-nucleus cusp condition.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2010PhRvB..81g5401M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2010PhRvB..81g5401M"><span>Controlled electron doping into metallic atomic wires: Si(111)4×1-In</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Morikawa, Harumo; Hwang, C. C.; Yeom, Han Woong</p> <p>2010-02-01</p> <p>We demonstrate the controllable electron doping into metallic atomic wires, indium wires self-assembled on the Si(111) surface, which feature one-dimensional (1D) band structure and temperature-driven metal-insulator transition. The electron filling of 1D metallic bands is systematically increased by alkali-metal adsorption, which, in turn, tunes the macroscopic property, that is, suppresses the metal-insulator transition. On the other hand, the dopant atoms induce a local lattice distortion without a band-gap opening, leading to a microscopic phase separation on the surface. The distinct bifunctional, electronic and structural, roles of dopants in different length scales are thus disclosed.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018JMagR.287...41O','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018JMagR.287...41O"><span>Mechanically detected terahertz electron spin resonance using SOI-based thin piezoresistive microcantilevers</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Ohmichi, Eiji; Miki, Toshihiro; Horie, Hidekazu; Okamoto, Tsubasa; Takahashi, Hideyuki; Higashi, Yoshinori; Itoh, Shoichi; Ohta, Hitoshi</p> <p>2018-02-01</p> <p>We developed piezoresistive microcantilevers for mechanically detected electron spin resonance (ESR) in the millimeter-wave region. In this article, fabrication process and device characterization of our self-sensing microcantilevers are presented. High-frequency ESR measurements of a microcrystal of paramagnetic sample is also demonstrated at multiple frequencies up to 160 GHz at liquid helium temperature. Our fabrication is based on relatively simplified processes with silicon-on-insulator (SOI) wafers and spin-on diffusion doping, thus enabling cost-effective and time-saving cantilever fabrication.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/21386261','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/21386261"><span>Correlated magnetic impurities in a superconductor: electron density profiles and robustness of superconductivity.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Sacramento, P D; Dugaev, V K; Vieira, V R; Araújo, M A N</p> <p>2010-01-20</p> <p>The insertion of magnetic impurities in a conventional superconductor leads to various effects. In this work we show that the electron density is affected by the spins (considered as classical) both locally and globally. The charge accumulation is solved self-consistently. This affects the transport properties along magnetic domain walls. Also, we show that superconductivity is more robust if the spin locations are not random but correlated. © 2010 IOP Publishing Ltd</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.gpo.gov/fdsys/pkg/FR-2011-03-14/pdf/2011-5762.pdf','FEDREG'); return false;" href="https://www.gpo.gov/fdsys/pkg/FR-2011-03-14/pdf/2011-5762.pdf"><span>76 FR 13688 - Self-Regulatory Organizations; C2 Options Exchange, Incorporated; Notice of Filing and Immediate...</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.gpo.gov/fdsys/browse/collection.action?collectionCode=FR">Federal Register 2010, 2011, 2012, 2013, 2014</a></p> <p></p> <p>2011-03-14</p> <p>... class-by-class basis which electronic allocation algorithm \\6\\ would apply for rotations. Currently Rule... opening price (with multiple quotes and orders being ranked in accordance with the allocation algorithm in... and quotes ranked in accordance with the allocation algorithm in effect for the class). Any remaining...</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018JPhB...51c5204Y','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018JPhB...51c5204Y"><span>Collision dynamics of H+ + N2 at low energies based on time-dependent density-functional theory</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Yu, W.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Gao, C.-Z.; Wei, B.</p> <p>2018-02-01</p> <p>Using time-dependent density-functional theory at the level of local density approximation augmented by a self-interaction correction and coupled non-adiabatically to molecular dynamics, we study, from a theoretical perspective, scattering dynamics of the proton in collisions with the N2 molecule at 30 eV. Nine different collision configurations are employed to analyze the proton energy loss spectra, electron depletion, scattering angles and self-interaction effects. Our results agree qualitatively with the experimental data and previous theoretical calculations. The discrepancies are ascribed to the limitation of the theoretical models in use. We find that self-interaction effects can significantly influence the electron capture and the excited diatomic vibrational motion, which is in consistent with other calculations. In addition, it is found that the molecular structure can be readily retrieved from the proton energy loss spectra due to a significant momentum transfer in head-on collisions.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_7");'>7</a></li> <li><a href="#" onclick='return showDiv("page_8");'>8</a></li> <li class="active"><span>9</span></li> <li><a href="#" onclick='return showDiv("page_10");'>10</a></li> <li><a href="#" onclick='return showDiv("page_11");'>11</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_9 --> <div id="page_10" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_8");'>8</a></li> <li><a href="#" onclick='return showDiv("page_9");'>9</a></li> <li class="active"><span>10</span></li> <li><a href="#" onclick='return showDiv("page_11");'>11</a></li> <li><a href="#" onclick='return showDiv("page_12");'>12</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="181"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018NatCh..10...17C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018NatCh..10...17C"><span>Direct observation of sequential oxidations of a titania-bound molecular proxy catalyst generated through illumination of molecular sensitizers</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Chen, Hsiang-Yun; Ardo, Shane</p> <p>2018-01-01</p> <p>Natural photosynthesis uses the energy in sunlight to oxidize or reduce reaction centres multiple times, therefore preparing each reaction centre for a multiple-electron-transfer reaction that will ultimately generate stable reaction products. This process relies on multiple chromophores per reaction centre to quickly generate the active state of the reaction centre and to outcompete deleterious charge recombination. Using a similar design principle, we report spectroscopic evidence for the generation of a twice-oxidized TiO2-bound molecular proxy catalyst after low-intensity visible-light excitation of co-anchored molecular Ru(II)-polypyridyl dyes. Electron transfer from an excited dye to TiO2 generated a Ru(III) state that subsequently and repeatedly reacted with neighbouring Ru(II) dyes via self-exchange electron transfer to ultimately oxidize a distant co-anchored proxy catalyst before charge recombination. The largest yield for twice-oxidized proxy catalysts occurred when they were present at low coverage, suggesting that large dye/electrocatalyst ratios are also desired in dye-sensitized photoelectrochemical cells.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/21347326-electron-energy-boosting-laser-wake-field-acceleration-external-magnetic-field-bapprox1-laser-prepulses','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/21347326-electron-energy-boosting-laser-wake-field-acceleration-external-magnetic-field-bapprox1-laser-prepulses"><span>Electron energy boosting in laser-wake-field acceleration with external magnetic field Bapprox1 T and laser prepulses</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Hosokai, Tomonao; Zhidkov, Alexei; Yamazaki, Atsushi</p> <p>2010-03-22</p> <p>Hundred-mega-electron-volt electron beams with quasi-monoenergetic distribution, and a transverse geometrical emittance as small as approx0.02 pi mm mrad are generated by low power (7 TW, 45 fs) laser pulses tightly focused in helium gas jets in an external static magnetic field, Bapprox1 T. Generation of monoenergetic beams strongly correlates with appearance of a straight, at least 2 mm length plasma channel in a short time before the main laser pulse and with the energy of copropagating picosecond pedestal pulses (PPP). For a moderate energy PPP, the multiple or staged electron self-injection in the channel gives several narrow peaks in themore » electron energy distribution.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/28891806','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/28891806"><span>Hybrid-DFT + V w method for band structure calculation of semiconducting transition metal compounds: the case of cerium dioxide.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Ivády, Viktor; Gali, Adam; Abrikosov, Igor A</p> <p>2017-11-15</p> <p>Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can provide self-interaction reduced description of selected states. On the other hand, the uniform description of all the electronic states of a given system is a known drawback of these functionals that causes varying accuracy in the description of states with different degrees of localization. This limitation can be remedied by the orbital dependent exact exchange extension of hybrid functionals; the hybrid-DFT + V w method (Ivády et al 2014 Phys. Rev. B 90 035146). Based on the analogy of quasi-particle equations and hybrid-DFT single particle equations, here we demonstrate that parameters of hybrid-DFT + V w functional can be determined from approximate theoretical quasi-particle spectra without any fitting to experiment. The proposed method is illustrated on the charge self-consistent electronic structure calculation for cerium dioxide where itinerant valence states interact with well-localized 4f atomic like states, making this system challenging for conventional methods, either hybrid-DFT or LDA + U, and therefore allowing for a demonstration of the advantages of the proposed scheme.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://www.dtic.mil/docs/citations/ADA527426','DTIC-ST'); return false;" href="http://www.dtic.mil/docs/citations/ADA527426"><span>Undersea Communication Network Self-Localization during the Unet Seatrial</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.dtic.mil/">DTIC Science & Technology</a></p> <p></p> <p>2010-06-01</p> <p>Multiple Access Collision Avoidance ( MACA ) suitable for underwater networks [6]. Control frames are short 9-byte utility packets which are...Proceedings of the MILCOM’08 Conference, San Diego, CA, USA, November 2008. [6] P. Karn, MACA --a new channel access method for packet radio, in ARRL/CRRL</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22594641-electron-kinetics-atmospheric-pressure-argon-nitrogen-microwave-microdischarges','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22594641-electron-kinetics-atmospheric-pressure-argon-nitrogen-microwave-microdischarges"><span>Electron kinetics in atmospheric-pressure argon and nitrogen microwave microdischarges</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Levko, Dmitry; Raja, Laxminarayan L.</p> <p>2016-04-28</p> <p>Electron kinetics in atmospheric-pressure argon and nitrogen microwave (4 GHz) microdischarges is studied using a self-consistent one-dimensional Particle-in-Cell Monte Carlo Collisions model. The reversal of electric field (i.e., inverted sheath formation) is obtained in nitrogen and is not obtained in argon. This is explained by the different energy dependencies of electron-neutral collision cross sections in atomic and molecular gases and, as a consequence, different drag force acting on electrons. A non-local behavior of electron energy distribution function is obtained in both gases owing to electrons are generated in the plasma sheath. In both gases, electron energy relaxation length is comparable withmore » the interelectrode gap, and therefore, they penetrate the plasma bulk with large energies.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2004APS..MAR.R1120B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2004APS..MAR.R1120B"><span>Self Organization in Compensated Semiconductors</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Berezin, Alexander A.</p> <p>2004-03-01</p> <p>In partially compensated semiconductor (PCS) Fermi level is pinned to donor sub-band. Due to positional randomness and almost isoenergetic hoppings, donor-spanned electronic subsystem in PCS forms fluid-like highly mobile collective state. This makes PCS playground for pattern formation, self-organization, complexity emergence, electronic neural networks, and perhaps even for origins of life, bioevolution and consciousness. Through effects of impact and/or Auger ionization of donor sites, whole PCS may collapse (spinodal decomposition) into microblocks potentially capable of replication and protobiological activity (DNA analogue). Electronic screening effects may act in RNA fashion by introducing additional length scale(s) to system. Spontaneous quantum computing on charged/neutral sites becomes potential generator of informationally loaded microstructures akin to "Carl Sagan Effect" (hidden messages in Pi in his "Contact") or informational self-organization of "Library of Babel" of J.L. Borges. Even general relativity effects at Planck scale (R.Penrose) may affect the dynamics through (e.g.) isotopic variations of atomic mass and local density (A.A.Berezin, 1992). Thus, PCS can serve as toy model (experimental and computational) at interface of physics and life sciences.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=1599889','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=1599889"><span>Self-assembled single-crystal silicon circuits on plastic</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Stauth, Sean A.; Parviz, Babak A.</p> <p>2006-01-01</p> <p>We demonstrate the use of self-assembly for the integration of freestanding micrometer-scale components, including single-crystal, silicon field-effect transistors (FETs) and diffusion resistors, onto flexible plastic substrates. Preferential self-assembly of multiple microcomponent types onto a common platform is achieved through complementary shape recognition and aided by capillary, fluidic, and gravitational forces. We outline a microfabrication process that yields single-crystal, silicon FETs in a freestanding, powder-like collection for use with self-assembly. Demonstrations of self-assembled FETs on plastic include logic inverters and measured electron mobility of 592 cm2/V-s. Finally, we extend the self-assembly process to substrates each containing 10,000 binding sites and realize 97% self-assembly yield within 25 min for 100-μm-sized elements. High-yield self-assembly of micrometer-scale functional devices as outlined here provides a powerful approach for production of macroelectronic systems. PMID:16968780</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/23553369','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/23553369"><span>Attractive electron-electron interactions within robust local fitting approximations.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco; Reine, Simen; Pedersen, Thomas Bondo</p> <p>2013-06-30</p> <p>An analysis of Dunlap's robust fitting approach reveals that the resulting two-electron integral matrix is not manifestly positive semidefinite when local fitting domains or non-Coulomb fitting metrics are used. We present a highly local approximate method for evaluating four-center two-electron integrals based on the resolution-of-the-identity (RI) approximation and apply it to the construction of the Coulomb and exchange contributions to the Fock matrix. In this pair-atomic resolution-of-the-identity (PARI) approach, atomic-orbital (AO) products are expanded in auxiliary functions centered on the two atoms associated with each product. Numerical tests indicate that in 1% or less of all Hartree-Fock and Kohn-Sham calculations, the indefinite integral matrix causes nonconvergence in the self-consistent-field iterations. In these cases, the two-electron contribution to the total energy becomes negative, meaning that the electronic interaction is effectively attractive, and the total energy is dramatically lower than that obtained with exact integrals. In the vast majority of our test cases, however, the indefiniteness does not interfere with convergence. The total energy accuracy is comparable to that of the standard Coulomb-metric RI method. The speed-up compared with conventional algorithms is similar to the RI method for Coulomb contributions; exchange contributions are accelerated by a factor of up to eight with a triple-zeta quality basis set. A positive semidefinite integral matrix is recovered within PARI by introducing local auxiliary basis functions spanning the full AO product space, as may be achieved by using Cholesky-decomposition techniques. Local completion, however, slows down the algorithm to a level comparable with or below conventional calculations. Copyright © 2013 Wiley Periodicals, Inc.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26606369','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26606369"><span>Electron Processing at 50 eV of Terphenylthiol Self-Assembled Monolayers: Contributions of Primary and Secondary Electrons.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Houplin, Justine; Dablemont, Céline; Sala, Leo; Lafosse, Anne; Amiaud, Lionel</p> <p>2015-12-22</p> <p>Aromatic self-assembled monolayers (SAMs) can serve as platforms for development of supramolecular assemblies driven by surface templates. For many applications, electron processing is used to locally reinforce the layer. To achieve better control of the irradiation step, chemical transformations induced by electron impact at 50 eV of terphenylthiol SAMs are studied, with these SAMs serving as model aromatic SAMs. High-resolution electron energy loss spectroscopy (HREELS) and electron-stimulated desorption (ESD) of neutral fragment measurements are combined to investigate electron-induced chemical transformation of the layer. The decrease of the CH stretching HREELS signature is mainly attributed to dehydrogenation, without a noticeable hybridization change of the hydrogenated carbon centers. Its evolution as a function of the irradiation dose gives an estimate of the effective hydrogen content loss cross-section, σ = 2.7-4.7 × 10(-17) cm(2). Electron impact ionization is the major primary mechanism involved, with the impact electronic excitation contributing only marginally. Therefore, special attention is given to the contribution of the low-energy secondary electrons to the induced chemistry. The effective cross-section related to dissociative secondary electron attachment at 6 eV is estimated to be 1 order of magnitude smaller. The 1 eV electrons do not induce significant chemical modification for a 2.5 mC cm(-2) dose, excluding their contribution.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4425115','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4425115"><span>Chemical Bonding: The Orthogonal Valence-Bond View</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Sax, Alexander F.</p> <p>2015-01-01</p> <p>Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization processes in chemical reactions. These processes are said to be local, because the number of atoms involved is very small. With multi-configurational self-consistent field (MCSCF) wave functions, these processes can be calculated, but the local information is hidden by the delocalized molecular orbitals (MO) used to construct the wave functions. The transformation of such wave functions into valence bond (VB) wave functions, which are based on localized orbitals, reveals the hidden information; this transformation is called a VB reading of MCSCF wave functions. The two-electron VB wave functions describing the Lewis electron pair that connects two atoms are frequently called covalent or neutral, suggesting that these wave functions describe an electronic situation where two electrons are never located at the same atom; such electronic situations and the wave functions describing them are called ionic. When the distance between two atoms decreases, however, every covalent VB wave function composed of non-orthogonal atomic orbitals changes its character from neutral to ionic. However, this change in the character of conventional VB wave functions is hidden by its mathematical form. Orthogonal VB wave functions composed of orthonormalized orbitals never change their character. When localized fragment orbitals are used instead of atomic orbitals, one can decide which local information is revealed and which remains hidden. In this paper, we analyze four chemical reactions by transforming the MCSCF wave functions into orthogonal VB wave functions; we show how the reactions are influenced by changing the atoms involved or by changing their local symmetry. Using orthogonal instead of non-orthogonal orbitals is not just a technical issue; it also changes the interpretation, revealing the properties of wave functions that remain otherwise undetected. PMID:25906476</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2013JKPS...63..809M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2013JKPS...63..809M"><span>Electronic structures of of PuX (X=S, Se, Te)</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Maehira, Takahiro; Sakai, Eijiro; Tatetsu, Yasutomi</p> <p>2013-08-01</p> <p>We have calculated the energy band structures and the Fermi surfaces of PuS, PuSe, and PuTe by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in the local density approximation. In general, the energy bands near the Fermi level are mainly caused by the hybridization between the Pu 5 f and the monochalcogenide p electrons. The obtained main Fermi surfaces consisted of two hole sheets and one electron sheet, which were constructed from the band having both the Pu 5 f state and the monochalcogenide p state.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1994PhRvB..50.3239B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1994PhRvB..50.3239B"><span>Electron and positron states in HgBa2CuO4</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Barbiellini, B.; Jarlborg, T.</p> <p>1994-08-01</p> <p>Local-density-calculations of the electronic structure of HgBa2CuO4 have been performed with the self-consistent linear muffin-tin orbital method. The positron-density distribution and its sensitivity due to different potentials are calculated. The annihilation rates are computed in order to study the chemical bonding and to predict the Fermi-surface signal. Comparisons are made with previous calculations on other high-Tc copper oxides concerning the Fermi-surface properties and electron-positron overlap. We discuss the possibility of observing the Fermi surface associated with the Cu-O planes in positron-annihilation experiments.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22391696-structural-electronic-properties-gaas-gap-semiconductors','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22391696-structural-electronic-properties-gaas-gap-semiconductors"><span>Structural and electronic properties of GaAs and GaP semiconductors</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Rani, Anita; Kumar, Ranjan</p> <p>2015-05-15</p> <p>The Structural and Electronic properties of Zinc Blende phase of GaAs and GaP compounds are studied using self consistent SIESTA-code, pseudopotentials and Density Functional Theory (DFT) in Local Density Approximation (LDA). The Lattice Constant, Equillibrium Volume, Cohesive Energy per pair, Compressibility and Band Gap are calculated. The band gaps calcultated with DFT using LDA is smaller than the experimental values. The P-V data fitted to third order Birch Murnaghan equation of state provide the Bulk Modulus and its pressure derivatives. Our Structural and Electronic properties estimations are in agreement with available experimental and theoretical data.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016EGUGA..18.1619C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016EGUGA..18.1619C"><span>Do ecohydrology and community dynamics feed back to banded-ecosystem structure and productivity?</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Callegaro, Chiara; Ursino, Nadia</p> <p>2016-04-01</p> <p>Mixed communities including grass, shrubs and trees are often reported to populate self-organized vegetation patterns. Patterns of survey data suggest that species diversity and complementarity strengthen the dynamics of banded environments. Resource scarcity and local facilitation trigger self organization, whereas coexistence of multiple species in vegetated self-organizing patches, implying competition for water and nutrients and favorable reproduction sites, is made possible by differing adaptation strategies. Mixed community spatial self-organization has so far received relatively little attention, compared with local net facilitation of isolated species. We assumed that soil moisture availability is a proxy for the environmental niche of plant species according to Ursino and Callegaro (2016). Our modelling effort was focused on niche differentiation of coexisting species within a tiger bush type ecosystem. By minimal numerical modelling and stability analysis we try to answer a few open scientific questions: Is there an adaptation strategy that increases biodiversity and ecosystem functioning? Does specific adaptation to environmental niches influence the structure of self-organizing vegetation pattern? What specific niche distribution along the environmental gradient gives the highest global productivity?</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2010EPJWC...605002W','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2010EPJWC...605002W"><span>Self-healing in single and multiple fiber(s) reinforced polymer composites</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Woldesenbet, E.</p> <p>2010-06-01</p> <p>You Polymer composites have been attractive medium to introduce the autonomic healing concept into modern day engineering materials. To date, there has been significant research in self-healing polymeric materials including several studies specifically in fiber reinforced polymers. Even though several methods have been suggested in autonomic healing materials, the concept of repair by bleeding of enclosed functional agents has garnered wide attention by the scientific community. A self-healing fiber reinforced polymer composite has been developed. Tensile tests are carried out on specimens that are fabricated by using the following components: hollow and solid glass fibers, healing agent, catalysts, multi-walled carbon nanotubes, and a polymer resin matrix. The test results have demonstrated that single fiber polymer composites and multiple fiber reinforced polymer matrix composites with healing agents and catalysts have provided 90.7% and 76.55% restoration of the original tensile strength, respectively. Incorporation of functionalized multi-walled carbon nanotubes in the healing medium of the single fiber polymer composite has provided additional efficiency. Healing is found to be localized, allowing multiple healing in the presence of several cracks.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2012APS..DPPCP8096W','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2012APS..DPPCP8096W"><span>PIC simulations of the trapped electron filamentation instability in finite-width electron plasma waves</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Winjum, B. J.; Banks, J. W.; Berger, R. L.; Cohen, B. I.; Chapman, T.; Hittinger, J. A. F.; Rozmus, W.; Strozzi, D. J.; Brunner, S.</p> <p>2012-10-01</p> <p>We present results on the kinetic filamentation of finite-width nonlinear electron plasma waves (EPW). Using 2D simulations with the PIC code BEPS, we excite a traveling EPW with a Gaussian transverse profile and a wavenumber k0λDe= 1/3. The transverse wavenumber spectrum broadens during transverse EPW localization for small width (but sufficiently large amplitude) waves, while the spectrum narrows to a dominant k as the initial EPW width increases to the plane-wave limit. For large EPW widths, filaments can grow and destroy the wave coherence before transverse localization destroys the wave; the filaments in turn evolve individually as self-focusing EPWs. Additionally, a transverse electric field develops that affects trapped electrons, and a beam-like distribution of untrapped electrons develops between filaments and on the sides of a localizing EPW. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and funded by the Laboratory Research and Development Program at LLNL under project tracking code 12-ERD-061. Supported also under Grants DE-FG52-09NA29552 and NSF-Phy-0904039. Simulations were performed on UCLA's Hoffman2 and NERSC's Hopper.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017SuMi..112..680A','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017SuMi..112..680A"><span>Electronic and optical properties of GaAs/AlGaAs Fibonacci ordered multiple quantum well systems</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Amini, M.; Soleimani, M.; Ehsani, M. H.</p> <p>2017-12-01</p> <p>We numerically investigated the optical rectification coefficients (ORCs), transmission coefficient, energy levels and corresponding eigen-functions of GaAs/AlGaAs Fibonacci ordered multiple quantum well systems (FO-MQWs) in the presence of an external electric field. In our calculations, two different methods, including transfer matrix and finite-difference have been used. It has been illustrated that with three types of the FO-MQWs, presented here, localization of the wave-function in any position of the structure is possible. Therefore, managing the electron distribution within the system is easier now. Finally, using the presented structures we could tune the position and amplitude of the ORCs.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22663788-perspective-cosmic-ray-electron-spectrum-above-tev','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22663788-perspective-cosmic-ray-electron-spectrum-above-tev"><span>Perspective on the Cosmic-ray Electron Spectrum above TeV</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Fang, Kun; Wang, Bing-Bing; Bi, Xiao-Jun</p> <p>2017-02-20</p> <p>The AMS-02 has measured the cosmic-ray electron (plus positron) spectrum up to ∼TeV with unprecedented precision. The spectrum can be well described by a power law without any obvious features above 10 GeV. The satellite instrument Dark Matter Particle Explorer (DAMPE), which was launched a year ago, will measure the electron spectrum up to 10 TeV with high-energy resolution. The cosmic electrons beyond TeV may be attributed to few local cosmic-ray sources, such as supernova remnants. Therefore, spectral features, such as cut-off and bumps, can be expected at high energies. In this work, we provide a careful study on themore » perspective of the electron spectrum beyond TeV. We first examine our astrophysical source models on the latest leptonic data of AMS-02 to give a self-consistent picture. Then we focus on the discussion about the candidate sources, which could be electron contributors above TeV. Depending on the properties of the local sources (especially on the nature of Vela), DAMPE may detect interesting features in the electron spectrum above TeV in the future.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2013EGUGA..15.9779P','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2013EGUGA..15.9779P"><span>Food Self-Sufficiency across scales: How local can we go?</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Pradhan, Prajal; Lüdeke, Matthias K. B.; Reusser, Dominik E.; Kropp, Jürgen P.</p> <p>2013-04-01</p> <p>"Think global, act local" is a phrase often used in sustainability debates. Here, we explore the potential of regions to go for local supply in context of sustainable food consumption considering both the present state and the plausible future scenarios. We analyze data on the gridded crop calories production, the gridded livestock calories production, the gridded feed calories use and the gridded food calories consumption in 5' resolution. We derived these gridded data from various sources: Global Agro-ecological Zone (GAEZ v3.0), Gridded Livestock of the World (GLW), FAOSTAT, and Global Rural-Urban Mapping Project (GRUMP). For scenarios analysis, we considered changes in population, dietary patterns and possibility of obtaining the maximum potential yield. We investigate the food self-sufficiency multiple spatial scales. We start from the 5' resolution (i.e. around 10 km x 10 km in the equator) and look at 8 levels of aggregation ranging from the plausible lowest administrative level to the continental level. Results for the different spatial scales show that about 1.9 billion people live in the area of 5' resolution where enough calories can be produced to sustain their food consumption and the feed used. On the country level, about 4.4 billion population can be sustained without international food trade. For about 1 billion population from Asia and Africa, there is a need for cross-continental food trade. However, if we were able to achieve the maximum potential crop yield, about 2.6 billion population can be sustained within their living area of 5' resolution. Furthermore, Africa and Asia could be food self-sufficient by achieving their maximum potential crop yield and only round 630 million populations would be dependent on the international food trade. However, the food self-sufficiency status might differ under consideration of the future change in population, dietary patterns and climatic conditions. We provide an initial approach for investigating the regional and the local potential to address food security across multiple spatial scales. We identify the areas where one can depend more on local/regional products as a transition path towards sustainable consumption and production.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/28220091','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/28220091"><span>Effort in Multitasking: Local and Global Assessment of Effort.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Kiesel, Andrea; Dignath, David</p> <p>2017-01-01</p> <p>When performing multiple tasks in succession, self-organization of task order might be superior compared to external-controlled task schedules, because self-organization allows optimizing processing modes and thus reduces switch costs, and it increases commitment to task goals. However, self-organization is an additional executive control process that is not required if task order is externally specified and as such it is considered as time-consuming and effortful. To compare self-organized and externally controlled task scheduling, we suggest assessing global subjective and objectives measures of effort in addition to local performance measures. In our new experimental approach, we combined characteristics of dual tasking settings and task switching settings and compared local and global measures of effort in a condition with free choice of task sequence and a condition with cued task sequence. In a multi-tasking environment, participants chose the task order while the task requirement of the not-yet-performed task remained the same. This task preview allowed participants to work on the previously non-chosen items in parallel and resulted in faster responses and fewer errors in task switch trials than in task repetition trials. The free-choice group profited more from this task preview than the cued group when considering local performance measures. Nevertheless, the free-choice group invested more effort than the cued group when considering global measures. Thus, self-organization in task scheduling seems to be effortful even in conditions in which it is beneficiary for task processing. In a second experiment, we reduced the possibility of task preview for the not-yet-performed tasks in order to hinder efficient self-organization. Here neither local nor global measures revealed substantial differences between the free-choice and a cued task sequence condition. Based on the results of both experiments, we suggest that global assessment of effort in addition to local performance measures might be a useful tool for multitasking research.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_8");'>8</a></li> <li><a href="#" onclick='return showDiv("page_9");'>9</a></li> <li class="active"><span>10</span></li> <li><a href="#" onclick='return showDiv("page_11");'>11</a></li> <li><a href="#" onclick='return showDiv("page_12");'>12</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_10 --> <div id="page_11" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_9");'>9</a></li> <li><a href="#" onclick='return showDiv("page_10");'>10</a></li> <li class="active"><span>11</span></li> <li><a href="#" onclick='return showDiv("page_12");'>12</a></li> <li><a href="#" onclick='return showDiv("page_13");'>13</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="201"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2003RScI...74.1913H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2003RScI...74.1913H"><span>A novel electrostatic ion-energy spectrometer by the use of a proposed ``self-collection'' method for secondary-electron emission from a metal collector</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Hirata, M.; Nagashima, S.; Cho, T.; Kohagura, J.; Yoshida, M.; Ito, H.; Numakura, T.; Minami, R.; Kondoh, T.; Nakashima, Y.; Yatsu, K.; Miyoshi, S.</p> <p>2003-03-01</p> <p>For the purpose of end-loss-ion energy analyses in open-field plasmas, a newly developed electrostatic ion-energy spectrometer is proposed on the basis of a "self-collection" principle for secondary-electron emission from a metal collector. The ion-energy spectrometer is designed with multiple grids for analyzing incident ion energies, and a set of parallelly placed metal plates with respect to lines of ambient magnetic forces in an open-ended device. One of the most important characteristic properties of this spectrometer is the use of our proposed principle of a "self-collection" mechanism due to E×B drifts for secondary electrons emitted from the grounded metal-plate collector by the use of no further additional magnetic systems except the ambient open-ended fields B. The proof-of-principle and characterization experiments are carried out by the use of a test-ion-beam line along with an additional use of a Helmholtz coil system for the formation of open magnetic fields similar to those in the GAMMA 10 end region. The applications of the developed ion-energy spectrometer for end-loss-ion diagnostics in the GAMMA 10 plasma experiments are demonstrated under the conditions with simultaneous incidence of energetic electrons produced by electron-cyclotron heatings for end-loss-plugging potential formation, since these electrons have contributed to disturb these ion signals from conventional end-loss-ion detectors.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5795842','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5795842"><span>Anomaly Detection in Nanofibrous Materials by CNN-Based Self-Similarity</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Schettini, Raimondo</p> <p>2018-01-01</p> <p>Automatic detection and localization of anomalies in nanofibrous materials help to reduce the cost of the production process and the time of the post-production visual inspection process. Amongst all the monitoring methods, those exploiting Scanning Electron Microscope (SEM) imaging are the most effective. In this paper, we propose a region-based method for the detection and localization of anomalies in SEM images, based on Convolutional Neural Networks (CNNs) and self-similarity. The method evaluates the degree of abnormality of each subregion of an image under consideration by computing a CNN-based visual similarity with respect to a dictionary of anomaly-free subregions belonging to a training set. The proposed method outperforms the state of the art. PMID:29329268</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/20639907-optical-model-potential-electron-positron-elastic-scattering-atoms','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/20639907-optical-model-potential-electron-positron-elastic-scattering-atoms"><span>Optical-model potential for electron and positron elastic scattering by atoms</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Salvat, Francesc</p> <p>2003-07-01</p> <p>An optical-model potential for systematic calculations of elastic scattering of electrons and positrons by atoms and positive ions is proposed. The electrostatic interaction is determined from the Dirac-Hartree-Fock self-consistent atomic electron density. In the case of electron projectiles, the exchange interaction is described by means of the local-approximation of Furness and McCarthy. The correlation-polarization potential is obtained by combining the correlation potential derived from the local density approximation with a long-range polarization interaction, which is represented by means of a Buckingham potential with an empirical energy-dependent cutoff parameter. The absorption potential is obtained from the local-density approximation, using the Born-Ochkurmore » approximation and the Lindhard dielectric function to describe the binary collisions with a free-electron gas. The strength of the absorption potential is adjusted by means of an empirical parameter, which has been determined by fitting available absolute elastic differential cross-section data for noble gases and mercury. The Dirac partial-wave analysis with this optical-model potential provides a realistic description of elastic scattering of electrons and positrons with energies in the range from {approx}100 eV up to {approx}5 keV. At higher energies, correlation-polarization and absorption corrections are small and the usual static-exchange approximation is sufficiently accurate for most practical purposes.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2013APS..MARR43015L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2013APS..MARR43015L"><span>Electron Transfer Mechanism in Gold Surface Modified with Self-Assembly Monolayers from First Principles</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Lima, Filipe C. D. A.; Iost, Rodrigo M.; Crespilho, Frank N.; Caldas, Marília J.; Calzolari, Arrigo; Petrilli, Helena M.</p> <p>2013-03-01</p> <p>We report the investigation of electron tunneling mechanism of peptide ferrocenyl-glycylcystamine self-assembled monolayers (SAMs) onto Au (111) electrode surfaces. Recent experimental investigations showed that electron transfer in peptides can occur across long distances by separating the donor from the acceptor. This mechanism can be further fostered by the presence of electron donor terminations of Fc terminal units on SAMs but the charge transfer mechanism is still not clear. We study the interaction of the peptide ferrocenyl-glycylcystamine on the Au (111) from first principles calculations to evaluate the electron transfer mechanism. For this purpose, we used the Kohn Sham (KS) scheme for the Density Functional Theory (DFT) as implemented in the Quantum-ESPRESSO suit of codes, using Vandebilt ultrasoft pseudopotentials and GGA-PBE exchange correlation functional to evaluate the ground-state atomic and electronic structure of the system. The analysis of KS orbital at the Fermi Energy showed high electronic density localized in Fc molecules and the observation of a minor contribution from the solvent and counter ion. Based on the results, we infer evidences of electron tunneling mechanism from the molecule to the Au(111). We acknowledge FAPESP for grant support. Also, LCCA/USP, RICE and CENAPAD for computational resources.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29182910','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29182910"><span>Peptide-based biosensors: From self-assembled interfaces to molecular probes in electrochemical assays.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Puiu, Mihaela; Bala, Camelia</p> <p>2018-04-01</p> <p>Redox-tagged peptides have emerged as functional materials with multiple applications in the area of sensing and biosensing applications due to their high stability, excellent redox properties and versatility of biomolecular interactions. They allow direct observation of molecular interactions in a wide range of affinity and enzymatic assays and act as electron mediators. Short helical peptides possess the ability to self-assemble in specific configurations with the possibility to develop in highly-ordered, stable 1D, 2D and 3D architectures in a hierarchical controlled manner. We provide here a brief overview of the electrochemical techniques available to study the electron transfer in peptide films with particular interest in developing biosensors with immobilized peptide motifs, for biological and clinical applications. Copyright © 2017 Elsevier B.V. All rights reserved.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1379572-local-transient-nanoscale-strain-mapping-during-situ-deformation','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1379572-local-transient-nanoscale-strain-mapping-during-situ-deformation"><span>Local and transient nanoscale strain mapping during in situ deformation</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Gammer, C.; Kacher, J.; Czarnik, C.; ...</p> <p>2016-08-26</p> <p>The mobility of defects such as dislocations controls the mechanical properties of metals. This mobility is determined both by the characteristics of the defect and the material, as well as the local stress and strain applied to the defect. Therefore, the knowledge of the stress and strain during deformation at the scale of defects is important for understanding fundamental deformation mechanisms. In this paper, we demonstrate a method of measuring local stresses and strains during continuous in situ deformation with a resolution of a few nanometers using nanodiffraction strain mapping. Finally, our results demonstrate how large multidimensional data sets capturedmore » with high speed electron detectors can be analyzed in multiple ways after an in situ TEM experiment, opening the door for true multimodal analysis from a single electron scattering experiment.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017JPCM...29D5802S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017JPCM...29D5802S"><span>Phase diagram of the Shastry-Sutherland Kondo lattice model with classical localized spins: a variational calculation study</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Shahzad, Munir; Sengupta, Pinaki</p> <p>2017-08-01</p> <p>We study the Shastry-Sutherland Kondo lattice model with additional Dzyaloshinskii-Moriya (DM) interactions, exploring the possible magnetic phases in its multi-dimensional parameter space. Treating the local moments as classical spins and using a variational ansatz, we identify the parameter ranges over which various common magnetic orderings are potentially stabilized. Our results reveal that the competing interactions result in a heightened susceptibility towards a wide range of spin configurations including longitudinal ferromagnetic and antiferromagnetic order, coplanar flux configurations and most interestingly, multiple non-coplanar configurations including a novel canted-flux state as the different Hamiltonian parameters like electron density, interaction strengths and degree of frustration are varied. The non-coplanar and non-collinear magnetic ordering of localized spins behave like emergent electromagnetic fields and drive unusual transport and electronic phenomena.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014JAP...115l3703H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014JAP...115l3703H"><span>An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard</p> <p>2014-03-01</p> <p>Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017PhRvE..95c3309T','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017PhRvE..95c3309T"><span>Self-energy matrices for electron transport calculations within the real-space finite-difference formalism</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Tsukamoto, Shigeru; Ono, Tomoya; Hirose, Kikuji; Blügel, Stefan</p> <p>2017-03-01</p> <p>The self-energy term used in transport calculations, which describes the coupling between electrode and transition regions, is able to be evaluated only from a limited number of the propagating and evanescent waves of a bulk electrode. This obviously contributes toward the reduction of the computational expenses in transport calculations. In this paper, we present a mathematical formula for reducing the computational expenses further without using any approximation and without losing accuracy. So far, the self-energy term has been handled as a matrix with the same dimension as the Hamiltonian submatrix representing the interaction between an electrode and a transition region. In this work, through the singular-value decomposition of the submatrix, the self-energy matrix is handled as a smaller matrix, whose dimension is the rank number of the Hamiltonian submatrix. This procedure is practical in the case of using the pseudopotentials in a separable form, and the computational expenses for determining the self-energy matrix are reduced by 90% when employing a code based on the real-space finite-difference formalism and projector-augmented wave method. In addition, this technique is applicable to the transport calculations using atomic or localized basis sets. Adopting the self-energy matrices obtained from this procedure, we present the calculation of the electron transport properties of C20 molecular junctions. The application demonstrates that the electron transmissions are sensitive to the orientation of the molecule with respect to the electrode surface. In addition, channel decomposition of the scattering wave functions reveals that some unoccupied C20 molecular orbitals mainly contribute to the electron conduction through the molecular junction.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3619147','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3619147"><span>From link-prediction in brain connectomes and protein interactomes to the local-community-paradigm in complex networks</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Cannistraci, Carlo Vittorio; Alanis-Lobato, Gregorio; Ravasi, Timothy</p> <p>2013-01-01</p> <p>Growth and remodelling impact the network topology of complex systems, yet a general theory explaining how new links arise between existing nodes has been lacking, and little is known about the topological properties that facilitate link-prediction. Here we investigate the extent to which the connectivity evolution of a network might be predicted by mere topological features. We show how a link/community-based strategy triggers substantial prediction improvements because it accounts for the singular topology of several real networks organised in multiple local communities - a tendency here named local-community-paradigm (LCP). We observe that LCP networks are mainly formed by weak interactions and characterise heterogeneous and dynamic systems that use self-organisation as a major adaptation strategy. These systems seem designed for global delivery of information and processing via multiple local modules. Conversely, non-LCP networks have steady architectures formed by strong interactions, and seem designed for systems in which information/energy storage is crucial. PMID:23563395</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/23563395','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/23563395"><span>From link-prediction in brain connectomes and protein interactomes to the local-community-paradigm in complex networks.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Cannistraci, Carlo Vittorio; Alanis-Lobato, Gregorio; Ravasi, Timothy</p> <p>2013-01-01</p> <p>Growth and remodelling impact the network topology of complex systems, yet a general theory explaining how new links arise between existing nodes has been lacking, and little is known about the topological properties that facilitate link-prediction. Here we investigate the extent to which the connectivity evolution of a network might be predicted by mere topological features. We show how a link/community-based strategy triggers substantial prediction improvements because it accounts for the singular topology of several real networks organised in multiple local communities - a tendency here named local-community-paradigm (LCP). We observe that LCP networks are mainly formed by weak interactions and characterise heterogeneous and dynamic systems that use self-organisation as a major adaptation strategy. These systems seem designed for global delivery of information and processing via multiple local modules. Conversely, non-LCP networks have steady architectures formed by strong interactions, and seem designed for systems in which information/energy storage is crucial.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014AcSpe..97...79H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014AcSpe..97...79H"><span>Temperature effect on laser-induced breakdown spectroscopy spectra of molten and solid salts</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Hanson, Cynthia; Phongikaroon, Supathorn; Scott, Jill R.</p> <p>2014-07-01</p> <p>Laser-induced breakdown spectroscopy (LIBS) has been investigated as a potential analytical tool to improve operations and safeguards for electrorefiners, such as those used in processing spent nuclear fuel. This study set out to better understand the effect of sample temperature and physical state on LIBS spectra of molten and solid salts by building calibration curves of cerium and assessing self-absorption, plasma temperature, electron density, and local thermal equilibrium (LTE). Samples were composed of a LiCl-KCl eutectic salt, an internal standard of MnCl2, and varying concentrations of CeCl3 (0.1, 0.3, 0.5, 0.8, and 1.0 wt.% Ce) under different temperatures (773, 723, 673, 623, and 573 K). Analysis of salts in their molten form is preferred as plasma plumes from molten samples experienced less self-absorption, less variability in plasma temperature, and higher clearance of the minimum electron density required for local thermal equilibrium. These differences are attributed to plasma dynamics as a result of phase changes. Spectral reproducibility was also better in the molten state due to sample homogeneity.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2009PhRvS..12d0704L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2009PhRvS..12d0704L"><span>Coherent optical transition radiation and self-amplified spontaneous emission generated by chicane-compressed electron beams</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Lumpkin, A. H.; Dejus, R. J.; Sereno, N. S.</p> <p>2009-04-01</p> <p>Observations of strongly enhanced optical transition radiation (OTR) following significant bunch compression of photoinjector beams by a chicane have been reported during the commissioning of the Linac Coherent Light Source accelerator and recently at the Advanced Photon Source (APS) linac. These localized transverse spatial features involve signal enhancements of nearly a factor of 10 and 100 in the APS case at the 150-MeV and 375-MeV OTR stations, respectively. They are consistent with a coherent process seeded by noise and may be evidence of a longitudinal space charge microbunching instability which leads to coherent OTR emissions. Additionally, we suggest that localized transverse structure in the previous self-amplified spontaneous emission (SASE) free-electron laser (FEL) data at APS in the visible regime as reported at FEL02 may be attributed to such beam structure entering the FEL undulators and inducing the SASE startup at those “prebunched” structures. Separate beam structures 120 microns apart in x and 2.9 nm apart in wavelength were reported. The details of these observations and operational parameters will be presented.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27162192','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27162192"><span>MyDiabetesMyWay: An Evolving National Data Driven Diabetes Self-Management Platform.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Wake, Deborah J; He, Jinzhang; Czesak, Anna Maria; Mughal, Fezan; Cunningham, Scott G</p> <p>2016-09-01</p> <p>MyDiabetesMyWay (MDMW) is an award-wining national electronic personal health record and self-management platform for diabetes patients in Scotland. This platform links multiple national institutional and patient-recorded data sources to provide a unique resource for patient care and self-management. This review considers the current evidence for online interventions in diabetes and discusses these in the context of current and ongoing developments for MDMW. Evaluation of MDMW through patient reported outcomes demonstrates a positive impact on self-management. User feedback has highlighted barriers to uptake and has guided platform evolution from an education resource website to an electronic personal health record now encompassing remote monitoring, communication tools and personalized education links. Challenges in delivering digital interventions for long-term conditions include integration of data between institutional and personal recorded sources to perform big data analytics and facilitating technology use in those with disabilities, low digital literacy, low socioeconomic status and in minority groups. The potential for technology supported health improvement is great, but awareness and adoption by health workers and patients remains a significant barrier. © 2016 Diabetes Technology Society.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2002PhDT........54L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2002PhDT........54L"><span>Self-calibrating pseudolite arrays: Theory and experiment</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Lemaster, Edward Alan</p> <p></p> <p>Tasks envisioned for future-generation Mars rovers---sample collection, area survey, resource mining, habitat construction, etc.---will require greatly enhanced navigational capabilities over those possessed by the 1997 Mars Sojourner rover. Many of these tasks will involve cooperative efforts by multiple rovers and other agents, necessitating both high accuracy and the ability to share navigation information among different users. On Earth, satellite-based carrier-phase differential GPS provides a means of delivering centimeter-level, drift-free positioning to multiple users in contact with a reference base station. It would be highly desirable to have a similar navigational capability for use in Mars exploration. This research has originated a new local-area navigation system---a Self-Calibrating Pseudolite Array (SCPA)---that can provide centimeter-level localization to multiple rovers by utilizing GPS-based pseudolite transceivers deployed in a ground-based array. Such a system of localized beacons can replace or augment a system based on orbiting satellite transmitters. Previous pseudolite arrays have relied upon a priori information to survey the locations of the pseudolites, which must be accurately known to enable navigation within the array. In contrast, an SCPA does not rely upon other measurement sources to determine these pseudolite locations. This independence is a key requirement for autonomous deployment on Mars, and is accomplished through the use of GPS transceivers containing both transmit and receive components and through algorithms that utilize limited motion of a transceiver-bearing rover to determine the locations of the stationary transceivers. This dissertation describes the theory and operation of GPS transceivers, and how they can be used for navigation within a Self-Calibrating Pseudolite Array. It presents new algorithms that can be used to self-survey such arrays robustly using no a priori information, even under adverse conditions such as high-multipath environments. It then describes the experimental SCPA prototype developed at Stanford University and used in conjunction with the K9 Mars rover operated by NASA Ames Research Center. Using this experimental system, it provides experimental validation of both successful positioning using GPS transceivers and full calibration of an SCPA following deployment in an unknown configuration.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27479091','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27479091"><span>Musculoskeletal impact of the use of various types of electronic devices on university students in Hong Kong: An evaluation by means of self-reported questionnaire.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Woo, Eugenia H C; White, Peter; Lai, Christopher W K</p> <p>2016-12-01</p> <p>Despite the increasingly widespread popularity of electronic devices, there are limited comprehensive studies on the effects of usage and exposure to multiple electronic devices over extended periods of time. Therefore, this study explored the cumulative musculoskeletal implications of exposure to various electronic devices among university students. A self-reported questionnaire was administered in the university in Hong Kong and students provided information about the frequency and duration of electronic devices use, including computers, mobile phones and game consoles, and reported on any musculoskeletal pain or discomfort that may relate to electronic devices usage in the immediate 12 months prior to the survey date. A total of 503 university students (59% males and 41% females) aged 18-25 years completed the questionnaire. The results showed that 251 (49.9%) respondents reported upper limb musculoskeletal symptoms, particularly in the neck and shoulder regions. Among these, 155 (61.8%) indicated that their discomfort was related to electronic device usage. Statistically significant differences in exposure to electronic devices and musculoskeletal outcomes between genders were found (p < 0.05). The use of electronic devices and habitual postures were associated with musculoskeletal problems among university students in Hong Kong. This phenomenon highlights the urgent need for ergonomics education and recommendations to increase students' awareness of musculoskeletal wellbeing. Copyright © 2016 Elsevier Ltd. All rights reserved.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26699566','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26699566"><span>Evaluation of backscatter dose from internal lead shielding in clinical electron beams using EGSnrc Monte Carlo simulations.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>De Vries, Rowen J; Marsh, Steven</p> <p>2015-11-08</p> <p>Internal lead shielding is utilized during superficial electron beam treatments of the head and neck, such as lip carcinoma. Methods for predicting backscattered dose include the use of empirical equations or performing physical measurements. The accuracy of these empirical equations required verification for the local electron beams. In this study, a Monte Carlo model of a Siemens Artiste linac was developed for 6, 9, 12, and 15 MeV electron beams using the EGSnrc MC package. The model was verified against physical measurements to an accuracy of better than 2% and 2mm. Multiple MC simulations of lead interfaces at different depths, corresponding to mean electron energies in the range of 0.2-14 MeV at the interfaces, were performed to calculate electron backscatter values. The simulated electron backscatter was compared with current empirical equations to ascertain their accuracy. The major finding was that the current set of backscatter equations does not accurately predict electron backscatter, particularly in the lower energies region. A new equation was derived which enables estimation of electron backscatter factor at any depth upstream from the interface for the local treatment machines. The derived equation agreed to within 1.5% of the MC simulated electron backscatter at the lead interface and upstream positions. Verification of the equation was performed by comparing to measurements of the electron backscatter factor using Gafchromic EBT2 film. These results show a mean value of 0.997 ± 0.022 to 1σ of the predicted values of electron backscatter. The new empirical equation presented can accurately estimate electron backscatter factor from lead shielding in the range of 0.2 to 14 MeV for the local linacs.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5691015','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5691015"><span>Evaluation of backscatter dose from internal lead shielding in clinical electron beams using EGSnrc Monte Carlo simulations</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Marsh, Steven</p> <p>2015-01-01</p> <p>Internal lead shielding is utilized during superficial electron beam treatments of the head and neck, such as lip carcinoma. Methods for predicting backscattered dose include the use of empirical equations or performing physical measurements. The accuracy of these empirical equations required verification for the local electron beams. In this study, a Monte Carlo model of a Siemens Artiste linac was developed for 6, 9, 12, and 15 MeV electron beams using the EGSnrc MC package. The model was verified against physical measurements to an accuracy of better than 2% and 2 mm. Multiple MC simulations of lead interfaces at different depths, corresponding to mean electron energies in the range of 0.2–14 MeV at the interfaces, were performed to calculate electron backscatter values. The simulated electron backscatter was compared with current empirical equations to ascertain their accuracy. The major finding was that the current set of backscatter equations does not accurately predict electron backscatter, particularly in the lower energies region. A new equation was derived which enables estimation of electron backscatter factor at any depth upstream from the interface for the local treatment machines. The derived equation agreed to within 1.5% of the MC simulated electron backscatter at the lead interface and upstream positions. Verification of the equation was performed by comparing to measurements of the electron backscatter factor using Gafchromic EBT2 film. These results show a mean value of 0.997±0.022 to 1σ of the predicted values of electron backscatter. The new empirical equation presented can accurately estimate electron backscatter factor from lead shielding in the range of 0.2 to 14 MeV for the local linacs. PACS numbers: 87.53.Bn, 87.55.K‐, 87.56.bd PMID:26699566</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017AGUFMSM33B2639S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017AGUFMSM33B2639S"><span>Global Particle-in-Cell Simulations of Mercury's Magnetosphere</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Schriver, D.; Travnicek, P. M.; Lapenta, G.; Amaya, J.; Gonzalez, D.; Richard, R. L.; Berchem, J.; Hellinger, P.</p> <p>2017-12-01</p> <p>Spacecraft observations of Mercury's magnetosphere have shown that kinetic ion and electron particle effects play a major role in the transport, acceleration, and loss of plasma within the magnetospheric system. Kinetic processes include reconnection, the breakdown of particle adiabaticity and wave-particle interactions. Because of the vast range in spatial scales involved in magnetospheric dynamics, from local electron Debye length scales ( meters) to solar wind/planetary magnetic scale lengths (tens to hundreds of planetary radii), fully self-consistent kinetic simulations of a global planetary magnetosphere remain challenging. Most global simulations of Earth's and other planet's magnetosphere are carried out using MHD, enhanced MHD (e.g., Hall MHD), hybrid, or a combination of MHD and particle in cell (PIC) simulations. Here, 3D kinetic self-consistent hybrid (ion particle, electron fluid) and full PIC (ion and electron particle) simulations of the solar wind interaction with Mercury's magnetosphere are carried out. Using the implicit PIC and hybrid simulations, Mercury's relatively small, but highly kinetic magnetosphere will be examined to determine how the self-consistent inclusion of electrons affects magnetic reconnection, particle transport and acceleration of plasma at Mercury. Also the spatial and energy profiles of precipitating magnetospheric ions and electrons onto Mercury's surface, which can strongly affect the regolith in terms of space weathering and particle outflow, will be examined with the PIC and hybrid codes. MESSENGER spacecraft observations are used both to initiate and validate the global kinetic simulations to achieve a deeper understanding of the role kinetic physics play in magnetospheric dynamics.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018Ap%26SS.363...22W','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018Ap%26SS.363...22W"><span>Electron acceleration behind a wavy dipolarization front</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Wu, Mingyu; Lu, Quanming; Volwerk, Martin; Nakamura, Rumi; Zhang, Tielong</p> <p>2018-02-01</p> <p>In this paper, with the in-situ observations from the Time History of Events and Macroscale Interactions during Substorms (THEMIS) probes we report a wavy dipolarization front (DF) event, where the DF has different magnetic structures and electron distributions at different y positions in the Geocentric Solar Magnetospheric (GSM) coordinates. At y ˜2.1RE (RE is the radius of Earth), the DF has a relatively simple structure, which is similar to that of a conventional DF. At y ˜3.0RE, the DF is revealed to have a multiple DF structure, where the plasma exhibits a vortex flow. Such a wavy DF could be the results of the interchange instability. The different structure of such a wavy DF at different sites has a great effect on electron acceleration. Fermi acceleration can occur at the site of the DF with a simple or multiple DF structure, while betatron acceleration as a local process has the contribution to energetic electrons only at the site of the DF with a simple structure.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_9");'>9</a></li> <li><a href="#" onclick='return showDiv("page_10");'>10</a></li> <li class="active"><span>11</span></li> <li><a href="#" onclick='return showDiv("page_12");'>12</a></li> <li><a href="#" onclick='return showDiv("page_13");'>13</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_11 --> <div id="page_12" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_10");'>10</a></li> <li><a href="#" onclick='return showDiv("page_11");'>11</a></li> <li class="active"><span>12</span></li> <li><a href="#" onclick='return showDiv("page_13");'>13</a></li> <li><a href="#" onclick='return showDiv("page_14");'>14</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="221"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018PhPl...25a0701D','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018PhPl...25a0701D"><span>Observation of trapped-electron-mode microturbulence in reversed field pinch plasmas</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Duff, J. R.; Williams, Z. R.; Brower, D. L.; Chapman, B. E.; Ding, W. X.; Pueschel, M. J.; Sarff, J. S.; Terry, P. W.</p> <p>2018-01-01</p> <p>Density fluctuations in the large-density-gradient region of improved confinement Madison Symmetric Torus reversed field pinch (RFP) plasmas exhibit multiple features that are characteristic of the trapped-electron mode (TEM). Core transport in conventional RFP plasmas is governed by magnetic stochasticity stemming from multiple long-wavelength tearing modes. Using inductive current profile control, these tearing modes are reduced, and global confinement is increased to that expected for comparable tokamak plasmas. Under these conditions, new short-wavelength fluctuations distinct from global tearing modes appear in the spectrum at a frequency of f ˜ 50 kHz, which have normalized perpendicular wavenumbers k⊥ρs≲ 0.2 and propagate in the electron diamagnetic drift direction. They exhibit a critical-gradient threshold, and the fluctuation amplitude increases with the local electron density gradient. These characteristics are consistent with predictions from gyrokinetic analysis using the Gene code, including increased TEM turbulence and transport from the interaction of remnant tearing magnetic fluctuations and zonal flow.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2001ChPhL..18..396W','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2001ChPhL..18..396W"><span>A Signature of Self-Organized Criticality in the HT-6M Edge Plasma Turbulence</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Wang, Wen-Hao; Yu, Chang-Xuan; Wen, Yi-Zhi; Xu, Yu-Hong; Ling, Bi-Li; Gong, Xian-Zu; Liu, Bao-Hua; Wan, Bao-Nian</p> <p>2001-03-01</p> <p>Power spectra of electron density and floating potential fluctuations in the velocity shear layer of the HT-6M edge region have been measured and analysed. All the spectra have three distinct frequency regions with the spectral decay indices typical of self-organized criticality systems (0, -1 and -4) when Doppler shift effects induced by the plasma E×B flow velocity have been taken into account. These results are consistent with the predictions of the self-organized criticality models, which may be an indication of edge plasma turbulence in the HT-6M tokamak evolving into a critical state independent of local plasma parameters.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015ApSS..353..811L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015ApSS..353..811L"><span>Optimization of process factors for self-healing vanadium-based conversion coating on AZ31 magnesium alloy</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Li, Kun; Liu, Junyao; Lei, Ting; Xiao, Tao</p> <p>2015-10-01</p> <p>A self-healing vanadium-based conversion coating was prepared on AZ31 magnesium alloy. The optimum operating conditions including vanadia solution concentration, pH and treating temperature for obtaining the best corrosion protective vanadia coatings and improved localized corrosion resistance to the magnesium substrate were determined by an orthogonal experiment design. Surface morphology and composition of the resultant conversion coatings were investigated by scanning electron microscope (SEM) and X-ray photoelectron spectroscopy (XPS). The self-healing behavior of the coating was investigated by cross-cut immersion test and electrochemical impedance spectroscopy (EIS) measurements in 3.5% NaCl solution.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018PhPl...25e3514A','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018PhPl...25e3514A"><span>Self-organized criticality: An interplay between stable and turbulent regimes of multiple anodic double layers in glow discharge plasma</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Alex, Prince; Carreras, Benjamin Andres; Arumugam, Saravanan; Sinha, Suraj Kumar</p> <p>2018-05-01</p> <p>The role of self-organized criticality (SOC) in the transformation of multiple anodic double layers (MADLs) from the stable to turbulent regime has been investigated experimentally as the system approaches towards critical behavior. The experiment was performed in a modified glow discharge plasma setup, and the initial stable state of MADL comprising three concentric perceptible layers was produced when the drift velocity of electrons towards the anode exceeds the electron thermal velocity (νd ≥ 1.3νte). The macroscopic arrangement of both positive and negative charges in opposite layers of MADL is attributed to the self-organization scenario. Beyond νd ≥ 3νte, MADL begins to collapse and approaches critical and supercritical states through layer reduction which continue till the last remaining layer of the double layer is transformed into a highly unstable radiant anode glow. The avalanche resulting from the collapse of MADL leads to the rise of turbulence in the system. Long-range correlations, a key signature of SOC, have been explored in the turbulent floating potential fluctuations using the rescaled-range analysis technique. The result shows that the existence of the self-similarity regime with self-similarity parameter H varies between 0.55 and 0.91 for time lags longer than the decorrelation time. The power law tail in the rank function, slowly decaying tail of the autocorrelation function, and 1/f behavior of the power spectra of the fluctuations are consistent with the fact that SOC plays a conclusive role in the transformation of MADL from the stable to turbulent regime. Since the existence of SOC gives a measure of complexity in the system, the result provides the condition under which complexity arises in cold plasma.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://ntrs.nasa.gov/search.jsp?R=19780044931&hterms=holograms&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D30%26Ntt%3Dholograms','NASA-TRS'); return false;" href="https://ntrs.nasa.gov/search.jsp?R=19780044931&hterms=holograms&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D30%26Ntt%3Dholograms"><span>Electronic heterodyne recording and processing of optical holograms using phase modulated reference waves</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Decker, A. J.; Pao, Y.-H.; Claspy, P. C.</p> <p>1978-01-01</p> <p>The use of a phase-modulated reference wave for the electronic heterodyne recording and processing of a hologram is described. Heterodyne recording is used to eliminate the self-interference terms of a hologram and to create a Leith-Upatnieks hologram with coaxial object and reference waves. Phase modulation is also shown to be the foundation of a multiple-view hologram system. When combined with hologram scale transformations, heterodyne recording is the key to general optical processing. Spatial filtering is treated as an example.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26029976','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26029976"><span>Magnetic-Assisted, Self-Healable, Yarn-Based Supercapacitor.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Huang, Yang; Huang, Yan; Zhu, Minshen; Meng, Wenjun; Pei, Zengxia; Liu, Chang; Hu, Hong; Zhi, Chunyi</p> <p>2015-06-23</p> <p>Yarn-based supercapacitors have received considerable attention recently, offering unprecedented opportunities for future wearable electronic devices (e.g., smart clothes). However, the reliability and lifespan of yarn-based supercapacitors can be seriously limited by accidental mechanical damage during practical applications. Therefore, a supercapacitor endowed with mechanically and electrically self-healing properties is a brilliant solution to the challenge. Compared with the conventional planar-like or large wire-like structure, the reconnection of the broken yarn electrode composed of multiple tiny fibers (diameter <20 μm) is much more difficult and challenging, which directly affects the restoration of electrical conductivity after damage. Herein, a self-healable yarn-based supercapacitor that ensures the reconnection of broken electrodes has been successfully developed by wrapping magnetic electrodes around a self-healing polymer shell. The strong force from magnetic attraction between the broken yarn electrodes benefits reconnection of fibers in the yarn electrodes during self-healing and thus offers an effective strategy for the restoration of electric conductivity, whereas the polymer shell recovers the configuration integrity and mechanical strength. With the design, the specific capacitance of our prototype can be restored up to 71.8% even after four breaking/healing cycles with great maintenance of the whole device's mechanical properties. This work may inspire the design and fabrication of other distinctive self-healable and wearable electronic devices.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1989SSCom..70...87G','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1989SSCom..70...87G"><span>Temperature dependence of the fundamental optical absorption edge in crystals and disordered semiconductors</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Grein, C. H.; John, Sajeev</p> <p>1989-04-01</p> <p>We present a first principles theory of the temperature dependence of the Urbach optical absorption edge in crystals and disordered semiconductors which incorporates the effects of short range correlated static disorder and the non-adiabatic quantum dynamics of the coupled electron-phonon system. At finite temperatures the dominant features of the Urbach tail are accounted for by multiple phonon absorption and emission side bands which accompany the optically induced electronic transition and which provide a dynamic polaronic potential well that localizes the electron. Excellent agreement is found with experimental data on both crystalline and amorphous silicon.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22591450-three-dimensional-indium-distribution-electron-beam-irradiated-multiple-quantum-wells-blue-emitting-ingan-gan-devices','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22591450-three-dimensional-indium-distribution-electron-beam-irradiated-multiple-quantum-wells-blue-emitting-ingan-gan-devices"><span></span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Jung, Woo-Young; Seol, Jae-Bok, E-mail: jb-seol@postech.ac.kr; Kwak, Chan-Min</p> <p></p> <p>The compositional distribution of In atoms in InGaN/GaN multiple quantum wells is considered as one of the candidates for carrier localization center, which enhances the efficiency of the light-emitting diodes. However, two challenging issues exist in this research area. First, an inhomogeneous In distribution is initially formed by spinodal decomposition during device fabrication as revealed by transmission electron microscopy. Second, electron-beam irradiation during microscopy causes the compositional inhomogeneity of In to appear as a damage contrast. Here, a systematic approach was proposed in this study: Electron-beam with current density ranging from 0 to 20.9 A/cm{sup 2} was initially exposed to themore » surface regions during microscopy. Then, the electron-beam irradiated regions at the tip surface were further removed, and finally, atom probe tomography was performed to run the samples without beam-induced damage and to evaluate the existence of local inhomegenity of In atoms. We proved that after eliminating the electron-beam induced damage regions, no evidence of In clustering was observed in the blue-emitting InGaN/GaN devices. In addition, it is concluded that the electron-beam induced localization of In atoms is a surface-related phenomenon, and hence spinodal decomposition, which is typically responsible for such In clustering, is negligible for biaxially strained blue-emitting InGaN/GaN devices.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://hdl.handle.net/2060/20150009465','NASA-TRS'); return false;" href="http://hdl.handle.net/2060/20150009465"><span>Cumulative Interference to Aircraft Radios from Multiple Portable Electronic Devices</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Nguyen, Truong X.</p> <p>2005-01-01</p> <p>Cumulative interference effects from portable electronic devices (PEDs) located inside a passenger cabin are conservatively estimated for aircraft radio receivers. PEDs' emission powers in an aircraft radio frequency band are first scaled according to their locations' interference path loss (IPL) values, and the results are summed to determine the total interference power. The multiple-equipment-factor (MEF) is determined by normalizing the result against the worst case contribution from a single device. Conservative assumptions were made and MEF calculations were performed for Boeing 737's Localizer, Glide-slope, Traffic Collision Avoidance System, and Very High Frequency Communication radio systems where full-aircraft IPL data were available. The results show MEF for the systems to vary between 10 and 14 dB. The same process was also used on the more popular window/door IPL data, and the comparison show the multiple-equipment-factor results came within one decibel (dB) of each other.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017APS..MARX13006K','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017APS..MARX13006K"><span>An elementary quantum network using robust nuclear spin qubits in diamond</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Kalb, Norbert; Reiserer, Andreas; Humphreys, Peter; Blok, Machiel; van Bemmelen, Koen; Twitchen, Daniel; Markham, Matthew; Taminiau, Tim; Hanson, Ronald</p> <p></p> <p>Quantum registers containing multiple robust qubits can form the nodes of future quantum networks for computation and communication. Information storage within such nodes must be resilient to any type of local operation. Here we demonstrate multiple robust memories by employing five nuclear spins adjacent to a nitrogen-vacancy defect centre in diamond. We characterize the storage of quantum superpositions and their resilience to entangling attempts with the electron spin of the defect centre. The storage fidelity is found to be limited by the probabilistic electron spin reset after failed entangling attempts. Control over multiple memories is then utilized to encode states in decoherence protected subspaces with increased robustness. Furthermore we demonstrate memory control in two optically linked network nodes and characterize the storage capabilities of both memories in terms of the process fidelity with the identity. These results pave the way towards multi-qubit quantum algorithms in a remote network setting.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26202684','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26202684"><span>An artificial elementary eye with optic flow detection and compositional properties.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Pericet-Camara, Ramon; Dobrzynski, Michal K; Juston, Raphaël; Viollet, Stéphane; Leitel, Robert; Mallot, Hanspeter A; Floreano, Dario</p> <p>2015-08-06</p> <p>We describe a 2 mg artificial elementary eye whose structure and functionality is inspired by compound eye ommatidia. Its optical sensitivity and electronic architecture are sufficient to generate the required signals for the measurement of local optic flow vectors in multiple directions. Multiple elementary eyes can be assembled to create a compound vision system of desired shape and curvature spanning large fields of view. The system configurability is validated with the fabrication of a flexible linear array of artificial elementary eyes capable of extracting optic flow over multiple visual directions. © 2015 The Author(s).</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/16953781','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/16953781"><span>Spatial-pattern-induced evolution of a self-replicating loop network.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Suzuki, Keisuke; Ikegami, Takashi</p> <p>2006-01-01</p> <p>We study a system of self-replicating loops in which interaction rules between individuals allow competition that leads to the formation of a hypercycle-like network. The main feature of the model is the multiple layers of interaction between loops, which lead to both global spatial patterns and local replication. The network of loops manifests itself as a spiral structure from which new kinds of self-replicating loops emerge at the boundaries between different species. In these regions, larger and more complex self-replicating loops live for longer periods of time, managing to self-replicate in spite of their slower replication. Of particular interest is how micro-scale interactions between replicators lead to macro-scale spatial pattern formation, and how these macro-scale patterns in turn perturb the micro-scale replication dynamics.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017AIPA....7k5112N','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017AIPA....7k5112N"><span>PIC-MCC analysis of electron multiplication in a cold-cathode Penning ion generator and its application to identify ignition voltage</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Noori, H.; Ranjbar, A. H.; Mahjour-Shafiei, M.</p> <p>2017-11-01</p> <p>A cold-cathode Penning ion generator (PIG) has been developed in our laboratory to study the interaction of charged particles with matter. The ignition voltage was measured in the presence of the axial magnetic field in the range of 460-580 G. The performed measurements with stainless steel cathodes were in argon gas at pressure of 4 × 10-2 mbar. A PIC-MCC (particle-in-cell, Monte Carlo collision) technique has been used to calculate the electron multiplication coefficient M for various strength of axial magnetic field and applied voltage. An approach based on the coefficient M and the experimental values of the secondary electron emission coefficient γ, was proposed to determine the ignition voltages, theoretically. Applying the values of secondary coefficient γ leads to the average value of γM(V, B) to be = 1.05 ± 0.03 at the ignition of the PIG which satisfies the proposed ignition criterion. Thus, the ion-induced secondary electrons emitted from the cathode have dominant contribution to self-sustaining of the discharge process in a PIG.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2012JPhCS.400d2042M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2012JPhCS.400d2042M"><span>Electronic structures of Plutonium compounds with the NaCl-type monochalcogenides structure</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Maehira, Takahiro; Tatetsu, Yasutomi</p> <p>2012-12-01</p> <p>We calculate the energy band structure and the Fermi surface of PuS, PuSe and PuTe by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in a local density approximation. It is found in common that the energy bands in the vicinity of the Fermi level are mainly due to the hybridization between Pu 5/ and monochalcogenide p electrons. The obtained main Fermi surfaces are composed of two hole sheets and one electron sheet, all of which are constructed from the band having the Pu 5/ state and the monochalcogenide p state.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1985paac.confZ....K','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1985paac.confZ....K"><span>Electron wind in strong wave guide fields</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Krienen, F.</p> <p>1985-03-01</p> <p>The X-ray activity observed near highly powered waveguide structures is usually caused by local electric discharges originating from discontinuities such as couplers, tuners or bends. In traveling waves electrons move in the direction of the power flow. Seed electrons can multipactor in a traveling wave, the moving charge pattern is different from the multipactor in a resonant structure and is self-extinguishing. The charge density in the wave guide will modify impedance and propagation constant of the wave guide. The radiation level inside the output wave guide of the SLAC, 50 MW, S-band, klystron is estimated. Possible contributions of radiation to window failure are discussed.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018PhPl...25a3110L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018PhPl...25a3110L"><span>Radiation pressure injection in laser-wakefield acceleration</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Liu, Y. L.; Kuramitsu, Y.; Isayama, S.; Chen, S. H.</p> <p>2018-01-01</p> <p>We investigated the injection of electrons in laser-wakefield acceleration induced by a self-modulated laser pulse by a two dimensional particle-in-cell simulation. The localized electric fields and magnetic fields are excited by the counter-streaming flows on the surface of the ion bubble, owing to the Weibel or two stream like instability. The electrons are injected into the ion bubble from the sides of it and then accelerated by the wakefield. Contrary to the conventional wave breaking model, the injection of monoenergetic electrons are mainly caused by the electromagnetic process. A simple model was proposed to address the instability, and the growth rate was verified numerically and theoretically.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1995PhRvB..52.8788S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1995PhRvB..52.8788S"><span>Bulk and surface electronic structures of MgO</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Schönberger, U.; Aryasetiawan, F.</p> <p>1995-09-01</p> <p>The bulk electronic structure of MgO is calculated from first principles including correlation effects within the GW approximation. The band gap, the position of the 2s O band, and the valence band width are in good agreement with experiment. From the quasiparticle band structure, optical transitions corresponding to the main optical absorption peaks are identified. The energy-loss spectrum is also calculated and compared with experiment. The surface electronic structure of MgO(100) is calculated self-consistently within the local-density approximation. It is found that states observed in a recent photoemission experiment outside the bulk allowed states are close to surface states.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2009PhRvB..79h5120L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2009PhRvB..79h5120L"><span>Exploring the limits of the self-consistent Born approximation for inelastic electronic transport</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Lee, William; Jean, Nicola; Sanvito, Stefano</p> <p>2009-02-01</p> <p>The nonequilibrium Green’s function formalism is today the standard computational method for describing elastic transport in molecular devices. This can be extended to include inelastic scattering by the so-called self-consistent Born approximation (SCBA), where the interaction of the electrons with the vibrations of the molecule is assumed to be weak and it is treated perturbatively. The validity of such assumption and therefore of the SCBA is difficult to establish with certainty. In this work we explore the limitations of the SCBA by using a simple tight-binding model with the electron-phonon coupling strength α chosen as a free parameter. As model devices we consider Au monatomic chains and a H2 molecule sandwiched between Pt electrodes. In both cases, our self-consistent calculations demonstrate a breakdown of the SCBA for large α and we identify a weak and a strong-coupling regime. For weak coupling our SCBA results compare closely with those obtained with exact scattering theory. However in the strong-coupling regime large deviations are found. In particular we demonstrate that there is a critical coupling strength, characteristic of the materials system, beyond which multiple self-consistent solutions can be found depending on the initial conditions in the simulation. These are entirely due to the large contribution of the Hartree self-energy and completely disappear when this is neglected. We attribute this feature to the breakdown of the perturbative expansion leading to the SCBA.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016PhRvX...6a1030A','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016PhRvX...6a1030A"><span>Self-Induced Switchings between Multiple Space-Time Patterns on Complex Networks of Excitable Units</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Ansmann, Gerrit; Lehnertz, Klaus; Feudel, Ulrike</p> <p>2016-01-01</p> <p>We report on self-induced switchings between multiple distinct space-time patterns in the dynamics of a spatially extended excitable system. These switchings between low-amplitude oscillations, nonlinear waves, and extreme events strongly resemble a random process, although the system is deterministic. We show that a chaotic saddle—which contains all the patterns as well as channel-like structures that mediate the transitions between them—is the backbone of such a pattern-switching dynamics. Our analyses indicate that essential ingredients for the observed phenomena are that the system behaves like an inhomogeneous oscillatory medium that is capable of self-generating spatially localized excitations and that is dominated by short-range connections but also features long-range connections. With our findings, we present an alternative to the well-known ways to obtain self-induced pattern switching, namely, noise-induced attractor hopping, heteroclinic orbits, and adaptation to an external signal. This alternative way can be expected to improve our understanding of pattern switchings in spatially extended natural dynamical systems like the brain and the heart.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://ntrs.nasa.gov/search.jsp?R=20110013534&hterms=electrochemistry&qs=N%3D0%26Ntk%3DAll%26Ntx%3Dmode%2Bmatchall%26Ntt%3Delectrochemistry','NASA-TRS'); return false;" href="https://ntrs.nasa.gov/search.jsp?R=20110013534&hterms=electrochemistry&qs=N%3D0%26Ntk%3DAll%26Ntx%3Dmode%2Bmatchall%26Ntt%3Delectrochemistry"><span>Martian Dust Devil Electron Avalanche Process and Associated Electrochemistry</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Jackson, Telana L.; Farrell, William M.; Delory, Gregory T.; Nithianandam, Jeyasingh</p> <p>2010-01-01</p> <p>Mars' dynamic atmosphere displays localized dust devils and larger, global dust storms. Based on terrestrial analog studies, electrostatic modeling, and laboratory work these features will contain large electrostatic fields formed via triboelectric processes. In the low-pressure Martian atmosphere, these fields may create an electron avalanche and collisional plasma due to an increase in electron density driven by the internal electrical forces. To test the hypothesis that an electron avalanche is sustained under these conditions, a self-consistent atmospheric process model is created including electron impact ionization sources and electron losses via dust absorption, electron dissociation attachment, and electron/ion recombination. This new model is called the Dust Devil Electron Avalanche Model (DDEAM). This model solves simultaneously nine continuity equations describing the evolution of the primary gaseous chemical species involved in the electrochemistry. DDEAM monitors the evolution of the electrons and primary gas constituents, including electron/water interactions. We especially focus on electron dynamics and follow the electrons as they evolve in the E field driven collisional gas. When sources and losses are self-consistently included in the electron continuity equation, the electron density grows exponentially with increasing electric field, reaching an equilibrium that forms a sustained time-stable collisional plasma. However, the character of this plasma differs depending upon the assumed growth rate saturation process (chemical saturation versus space charge). DDEAM also shows the possibility of the loss of atmospheric methane as a function of electric field due to electron dissociative attachment of the hydrocarbon. The methane destruction rates are presented and can be included in other larger atmospheric models.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_10");'>10</a></li> <li><a href="#" onclick='return showDiv("page_11");'>11</a></li> <li class="active"><span>12</span></li> <li><a href="#" onclick='return showDiv("page_13");'>13</a></li> <li><a href="#" onclick='return showDiv("page_14");'>14</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_12 --> <div id="page_13" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_11");'>11</a></li> <li><a href="#" onclick='return showDiv("page_12");'>12</a></li> <li class="active"><span>13</span></li> <li><a href="#" onclick='return showDiv("page_14");'>14</a></li> <li><a href="#" onclick='return showDiv("page_15");'>15</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="241"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/1417747-all-electron-quasiparticle-self-consistent-gw-band-structures-srtio3-including-lattice-polarization-corrections-different-phases','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/1417747-all-electron-quasiparticle-self-consistent-gw-band-structures-srtio3-including-lattice-polarization-corrections-different-phases"><span>All-electron quasiparticle self-consistent GW band structures for SrTiO 3 including lattice polarization corrections in different phases</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Bhandari, Churna; van Schilfgaarde, Mark; Kotani, Takao</p> <p></p> <p>The electronic band structure of SrTiO3 is investigated in the all-electron quasiparticle self-consistent GW (QSGW) approximation. Unlike previous pseudopotential-based QSGW or single-shot G0W0 calculations, the gap is found to be significantly overestimated compared to experiment. After putting in a correction for the underestimate of the screening by the random phase approximation in terms of a 0.8Σ approach, the gap is still overestimated. The 0.8Σ approach is discussed and justified in terms of various recent literature results including electron-hole corrections. Adding a lattice polarization correction (LPC) in the q→0 limit for the screening of W, agreement with experiment is recovered. Themore » LPC is alternatively estimated using a polaron model. Here, we apply our approach to the cubic and tetragonal phases as well as a hypothetical layered postperovskite structure and find that the local density approximation (LDA) to GW gap correction is almost independent of structure.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1417747-all-electron-quasiparticle-self-consistent-gw-band-structures-srtio3-including-lattice-polarization-corrections-different-phases','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1417747-all-electron-quasiparticle-self-consistent-gw-band-structures-srtio3-including-lattice-polarization-corrections-different-phases"><span>All-electron quasiparticle self-consistent GW band structures for SrTiO 3 including lattice polarization corrections in different phases</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Bhandari, Churna; van Schilfgaarde, Mark; Kotani, Takao; ...</p> <p>2018-01-23</p> <p>The electronic band structure of SrTiO3 is investigated in the all-electron quasiparticle self-consistent GW (QSGW) approximation. Unlike previous pseudopotential-based QSGW or single-shot G0W0 calculations, the gap is found to be significantly overestimated compared to experiment. After putting in a correction for the underestimate of the screening by the random phase approximation in terms of a 0.8Σ approach, the gap is still overestimated. The 0.8Σ approach is discussed and justified in terms of various recent literature results including electron-hole corrections. Adding a lattice polarization correction (LPC) in the q→0 limit for the screening of W, agreement with experiment is recovered. Themore » LPC is alternatively estimated using a polaron model. Here, we apply our approach to the cubic and tetragonal phases as well as a hypothetical layered postperovskite structure and find that the local density approximation (LDA) to GW gap correction is almost independent of structure.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://ntrs.nasa.gov/search.jsp?R=20160005755&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D20%26Ntt%3DG%2526T','NASA-TRS'); return false;" href="https://ntrs.nasa.gov/search.jsp?R=20160005755&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D20%26Ntt%3DG%2526T"><span>Is the Electron Avalanche Process in a Martian Dust Devil Self-Quenching?</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Farrell, William M.; McLain, Jason L.; Collier, M. R.; Keller, J. W.; Jackson, T. J.; Delory, G. T.</p> <p>2015-01-01</p> <p>Viking era laboratory experiments show that mixing tribocharged grains in a low pressure CO2 gas can form a discharge that glows, indicating the presence of an excited electron population that persists over many seconds. Based on these early experiments, it has been predicted that martian dust devils and storms may also contain a plasma and new plasma chemical species as a result of dust grain tribo-charging. However, recent results from modeling suggest a contrasting result: that a sustained electron discharge may not be easily established since the increase in gas conductivity would act to short-out the local E-fields and quickly dissipate the charged grains driving the process. In essence, the system was thought to be self-quenching (i.e., turn itself off). In this work, we attempt to reconcile the difference between observation and model via new laboratory measurements. We conclude that in a Mars-like low pressure CO2 atmosphere and expected E-fields, the electron current remains (for the most part) below the expected driving tribo-electric dust currents (approx. 10 microA/m(exp. 2)), thereby making quenching unlikely.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1233235-interfacing-ab-initio-multiple-spawning-method-electronic-structure-methods-gamess-photodecay-trans-azomethane','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1233235-interfacing-ab-initio-multiple-spawning-method-electronic-structure-methods-gamess-photodecay-trans-azomethane"><span>Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-Azomethane</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Gaenko, Alexander; DeFusco, Albert; Varganov, Sergey A.; ...</p> <p>2014-10-20</p> <p>This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabilities of the combined programs are demonstrated with a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane. Energies, gradients, and nonadiabatic coupling matrix elements were obtained with the state-averaged complete active space self-consistent field method, as implemented in GAMESS. The influence of initial vibrational excitationmore » on the outcome of the photoinduced isomerization is explored. Increased vibrational excitation in the CNNC torsional mode shortens the excited state lifetime. Depending on the degree of vibrational excitation, the excited state lifetime varies from ~60–200 fs. As a result, these short lifetimes are in agreement with time-resolved photoionization mass spectroscopy experiments.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4063030','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4063030"><span>A Space Weather Forecasting System with Multiple Satellites Based on a Self-Recognizing Network</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Tokumitsu, Masahiro; Ishida, Yoshiteru</p> <p>2014-01-01</p> <p>This paper proposes a space weather forecasting system at geostationary orbit for high-energy electron flux (>2 MeV). The forecasting model involves multiple sensors on multiple satellites. The sensors interconnect and evaluate each other to predict future conditions at geostationary orbit. The proposed forecasting model is constructed using a dynamic relational network for sensor diagnosis and event monitoring. The sensors of the proposed model are located at different positions in space. The satellites for solar monitoring equip with monitoring devices for the interplanetary magnetic field and solar wind speed. The satellites orbit near the Earth monitoring high-energy electron flux. We investigate forecasting for typical two examples by comparing the performance of two models with different numbers of sensors. We demonstrate the prediction by the proposed model against coronal mass ejections and a coronal hole. This paper aims to investigate a possibility of space weather forecasting based on the satellite network with in-situ sensing. PMID:24803190</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/24803190','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/24803190"><span>A space weather forecasting system with multiple satellites based on a self-recognizing network.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Tokumitsu, Masahiro; Ishida, Yoshiteru</p> <p>2014-05-05</p> <p>This paper proposes a space weather forecasting system at geostationary orbit for high-energy electron flux (>2 MeV). The forecasting model involves multiple sensors on multiple satellites. The sensors interconnect and evaluate each other to predict future conditions at geostationary orbit. The proposed forecasting model is constructed using a dynamic relational network for sensor diagnosis and event monitoring. The sensors of the proposed model are located at different positions in space. The satellites for solar monitoring equip with monitoring devices for the interplanetary magnetic field and solar wind speed. The satellites orbit near the Earth monitoring high-energy electron flux. We investigate forecasting for typical two examples by comparing the performance of two models with different numbers of sensors. We demonstrate the prediction by the proposed model against coronal mass ejections and a coronal hole. This paper aims to investigate a possibility of space weather forecasting based on the satellite network with in-situ sensing.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016NatCo...713169C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016NatCo...713169C"><span>A metal-organic cage incorporating multiple light harvesting and catalytic centres for photochemical hydrogen production</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Chen, Sha; Li, Kang; Zhao, Fang; Zhang, Lei; Pan, Mei; Fan, Yan-Zhong; Guo, Jing; Shi, Jianying; Su, Cheng-Yong</p> <p>2016-11-01</p> <p>Photocatalytic water splitting is a natural but challenging chemical way of harnessing renewable solar power to generate clean hydrogen energy. Here we report a potential hydrogen-evolving photochemical molecular device based on a self-assembled ruthenium-palladium heterometallic coordination cage, incorporating multiple photo- and catalytic metal centres. The photophysical properties are investigated by absorption/emission spectroscopy, electrochemical measurements and preliminary DFT calculations and the stepwise electron transfer processes from ruthenium-photocentres to catalytic palladium-centres is probed by ultrafast transient absorption spectroscopy. The photocatalytic hydrogen production assessments reveal an initial reaction rate of 380 μmol h-1 and a turnover number of 635 after 48 h. The efficient hydrogen production may derive from the directional electron transfers through multiple channels owing to proper organization of the photo- and catalytic multi-units within the octahedral cage, which may open a new door to design photochemical molecular devices with well-organized metallosupramolecules for homogenous photocatalytic applications.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://ntrs.nasa.gov/search.jsp?R=19880040723&hterms=thermal+insulator&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D40%26Ntt%3Dthermal%2Binsulator','NASA-TRS'); return false;" href="https://ntrs.nasa.gov/search.jsp?R=19880040723&hterms=thermal+insulator&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D40%26Ntt%3Dthermal%2Binsulator"><span>Electronic excitation and quenching of atoms at insulator surfaces</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Swaminathan, P. K.; Garrett, Bruce C.; Murthy, C. S.</p> <p>1988-01-01</p> <p>A trajectory-based semiclassical method is used to study electronically inelastic collisions of gas atoms with insulator surfaces. The method provides for quantum-mechanical treatment of the internal electronic dynamics of a localized region involving the gas/surface collision, and a classical treatment of all the nuclear degrees of freedom (self-consistently and in terms of stochastic trajectories), and includes accurate simulation of the bath-temperature effects. The method is easy to implement and has a generality that holds promise for many practical applications. The problem of electronically inelastic dynamics is solved by computing a set of stochastic trajectories that on thermal averaging directly provide electronic transition probabilities at a given temperature. The theory is illustrated by a simple model of a two-state gas/surface interaction.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/21214498','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/21214498"><span>Web-based self-management for patients with multiple sclerosis: a practical, randomized trial.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Miller, Deborah M; Moore, Shirley M; Fox, Robert J; Atreja, Ashish; Fu, Alex Z; Lee, Jar-Chi; Saupe, Welf; Stadtler, Maria; Chakraborty, Swati; Harris, C M; Rudick, Richard A</p> <p>2011-01-01</p> <p>No studies have addressed the use of electronic personal health records (e-PHRs) for self-management in complex neurological disorders. We assessed and tested an Internet-based self-management system that utilized the e-PHR and determined its impact on self-assessed well-being, clinician-assessed well-being, and healthcare utilization in patients with multiple sclerosis (MS). Subjects were randomized to usual care (a secure Web-based messaging system) or active intervention, which included secure messaging, self-monitoring, self-management of MS symptoms, and communication about upcoming clinic visits. Computers and Internet access were provided. Subjects were included if they had MS, lived within the county or region surrounding our MS center, had at least two appointments at our center in the previous 12 months, and demonstrated basic typing and computer skills. Study duration was 12 months. Of 220 subjects completing informed consent, 206 met the inclusion criteria. At the study's end, 83 subjects remained in the usual care group and 84 in the enhanced care group. Both groups used the available system components. The groups did not significantly differ on the primary endpoints or healthcare utilization. Self-management support is an emerging aspect of chronic care management. We established the feasibility of conducting a randomized, controlled trial using e-PHRs for patient self-management. We did not find that e-PHR-enabled self-management augmented multidisciplinary MS center-based care, possibly because the differences between interventions were not great enough.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29280300','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29280300"><span>Situation analysis of procurement and production of multiple micronutrient supplements in 12 lower and upper middle-income countries.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Monterrosa, Eva C; Beesabathuni, Kalpana; van Zutphen, Kesso G; Steiger, Georg; Kupka, Roland; Fleet, Alison; Kraemer, Klaus</p> <p>2017-12-26</p> <p>Globally, there are few vitamin and mineral ingredient manufacturers. To support local, in-country or regional procurement and production of multiple micronutrient supplements (MMS), the following production scenarios are possible: (a) straight ingredients of vitamins and minerals forms imported or locally produced that are mixed, tableted, or encapsulated and packaged by a local manufacturer; (b) import or local production of a vitamin and minerals premix that is tableted or encapsulated and packaged locally; (c) import of a bulk, finished product (tablets or capsules) that is packaged and branded; and (d) or import of a branded packaged product. This paper is a situation analysis of the market, manufacturing, and policy factors that are driving the production of MMS in 12 lower and upper middle-income countries. Key informants completed a self-administered structured questionnaire, which examined the local context of products available in the market and their cost, regulations and policies, in Brazil, Colombia, Guatemala, Mexico, Peru, Bangladesh, India, Vietnam, Ghana, Kenya, Nigeria, and South Africa. Our study found that although most countries have the capacity to produce locally MMS, the major barriers observed for sustainable and affordable production include (a) poor technical capacity and policies for ensuring quality along the value chain and (b) lack of policy coherence to incentivize local production and lower the manufacture and retail price of MMS. Also, better guidelines and government oversight will be required because not one country had an MMS formulation that matched the globally recommended formulation of the United Nations Multiple Micronutrient Preparation (UNIMMAP). © 2018 John Wiley & Sons Ltd.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2003APS..DPPUI2004P','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2003APS..DPPUI2004P"><span>Steady-State Ion Beam Modeling with MICHELLE</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Petillo, John</p> <p>2003-10-01</p> <p>There is a need to efficiently model ion beam physics for ion implantation, chemical vapor deposition, and ion thrusters. Common to all is the need for three-dimensional (3D) simulation of volumetric ion sources, ion acceleration, and optics, with the ability to model charge exchange of the ion beam with a background neutral gas. The two pieces of physics stand out as significant are the modeling of the volumetric source and charge exchange. In the MICHELLE code, the method for modeling the plasma sheath in ion sources assumes that the electron distribution function is a Maxwellian function of electrostatic potential over electron temperature. Charge exchange is the process by which a neutral background gas with a "fast" charged particle streaming through exchanges its electron with the charged particle. An efficient method for capturing this is essential, and the model presented is based on semi-empirical collision cross section functions. This appears to be the first steady-state 3D algorithm of its type to contain multiple generations of charge exchange, work with multiple species and multiple charge state beam/source particles simultaneously, take into account the self-consistent space charge effects, and track the subsequent fast neutral particles. The solution used by MICHELLE is to combine finite element analysis with particle-in-cell (PIC) methods. The basic physics model is based on the equilibrium steady-state application of the electrostatic particle-in-cell (PIC) approximation employing a conformal computational mesh. The foundation stems from the same basic model introduced in codes such as EGUN. Here, Poisson's equation is used to self-consistently include the effects of space charge on the fields, and the relativistic Lorentz equation is used to integrate the particle trajectories through those fields. The presentation will consider the complexity of modeling ion thrusters.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/28809190','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/28809190"><span>Design Thinking for mHealth Application Co-Design to Support Heart Failure Self-Management.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Woods, Leanna; Cummings, Elizabeth; Duff, Jed; Walker, Kim</p> <p>2017-01-01</p> <p>Heart failure is a prevalent, progressive chronic disease costing in excess of $1billion per year in Australia alone. Disease self-management has positive implications for the patient and decreases healthcare usage. However, adherence to recommended guidelines is challenging and existing literature reports sub-optimal adherence. mHealth applications in chronic disease education have the potential to facilitate patient enablement for disease self-management. To the best of our knowledge no heart failure self-management application is available for safe use by our patients. In this paper, we present the process established to co-design a mHealth application in support of heart-failure self-management. For this development, an interdisciplinary team systematically proceeds through the phases of Stanford University's Design Thinking process; empathise, define, ideate, prototype and test with a user-centred philosophy. Using this clinician-led heart failure app research as a case study, we describe a sequence of procedures to engage with local patients, carers, software developers, eHealth experts and clinical colleagues to foster rigorously developed and locally relevant patient-facing mHealth solutions. Importantly, patients are engaged in each stage with ethnographic interviews, a series of workshops and multiple re-design iterations.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2013ApPhL.102c3101J','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2013ApPhL.102c3101J"><span>Stochastic nonlinear electrical characteristics of graphene</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Jun Shin, Young; Gopinadhan, Kalon; Narayanapillai, Kulothungasagaran; Kalitsov, Alan; Bhatia, Charanjit S.; Yang, Hyunsoo</p> <p>2013-01-01</p> <p>A stochastic nonlinear electrical characteristic of graphene is reported. Abrupt current changes are observed from voltage sweeps between the source and drain with an on/off ratio up to 103. It is found that graphene channel experiences the topological change. Active radicals in an uneven graphene channel cause local changes of electrostatic potential. Simulation results based on the self-trapped electron and hole mechanism account well for the experimental data. Our findings illustrate an important issue of reliable electron transports and help for the understanding of transport properties in graphene devices.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://hdl.handle.net/2060/19900018537','NASA-TRS'); return false;" href="http://hdl.handle.net/2060/19900018537"><span>Localization effects in radiationally disordered high-temperature superconductors: Theoretical interpretation</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Goshchitskii, B. N.; Davydov, S. A.; Karkin, A. E.; Mirmelstein, A. V.; Sadovskii, M. V.</p> <p>1990-01-01</p> <p>Theoretical interpretation of recent experiments on radiationally disordered high-temperature superconductors is presented, based on the concepts of mutual interplay of Anderson localization and superconductivity. Microscopic derivation of Ginzburg-Landau coefficients for the quasi-two-dimensional system in the vicinity of localization transition is given in the framework of the self-consistent theory of localization. The 'minimal metallic conductivity' for the quasi-two-dimensional case is enhanced due to a small overlap of electronic states on the nearest neighbor conducting planes. This leads to a stronger influence of localization effects than in ordinary (three-dimensional) superconductors. From this point of view even the initial samples of high-temperature superconductors are already very close to Anderson transition. Anomalies of H(c2) are also analyzed, explaining the upward curvature of H(c2)(T) and apparent independence of dH(c2)/dT (T = T(sub c)) on the degree of disorder as due to localization effects. Researchers discuss the possible reasons of fast T(sub c) degradation due to the enhanced Coulomb effects caused by the disorder induced decrease of localization length. The appearance and growth of localized magnetic moments is also discussed. The disorder dependence of localization length calculated from the experimental data on conductivity correlates reasonably with the theoretical criterion for suppression of superconductivity in the system with localized electronic states.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017PhRvL.118z6801S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017PhRvL.118z6801S"><span>Interacting Electrons in Graphene: Fermi Velocity Renormalization and Optical Response</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Stauber, T.; Parida, P.; Trushin, M.; Ulybyshev, M. V.; Boyda, D. L.; Schliemann, J.</p> <p>2017-06-01</p> <p>We have developed a Hartree-Fock theory for electrons on a honeycomb lattice aiming to solve a long-standing problem of the Fermi velocity renormalization in graphene. Our model employs no fitting parameters (like an unknown band cutoff) but relies on a topological invariant (crystal structure function) that makes the Hartree-Fock sublattice spinor independent of the electron-electron interaction. Agreement with the experimental data is obtained assuming static self-screening including local field effects. As an application of the model, we derive an explicit expression for the optical conductivity and discuss the renormalization of the Drude weight. The optical conductivity is also obtained via precise quantum Monte Carlo calculations which compares well to our mean-field approach.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://ntrs.nasa.gov/search.jsp?R=19770040485&hterms=potential+kinetic+energy&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D60%26Ntt%3Dpotential%2Bkinetic%2Benergy','NASA-TRS'); return false;" href="https://ntrs.nasa.gov/search.jsp?R=19770040485&hterms=potential+kinetic+energy&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D60%26Ntt%3Dpotential%2Bkinetic%2Benergy"><span>Neutral-atom electron binding energies from relaxed-orbital relativistic Hartree-Fock-Slater calculations for Z between 2 and 106</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Huang, K.-N.; Aoyagi, M.; Mark, H.; Chen, M. H.; Crasemann, B.</p> <p>1976-01-01</p> <p>Electron binding energies in neutral atoms have been calculated relativistically, with the requirement of complete relaxation. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all elements with atomic numbers ranging from 2 to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. Binding energies including relaxation are listed for all electrons in all atoms over the indicated range of atomic numbers. A self-energy correction is included for the 1s, 2s, and 2p(1/2) levels. Results for selected atoms are compared with energies calculated by other methods and with experimental values.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22419823-validity-virial-theorem-all-electron-mixed-basis-density-functional-hartreefock-gw-calculations','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22419823-validity-virial-theorem-all-electron-mixed-basis-density-functional-hartreefock-gw-calculations"><span>Validity of virial theorem in all-electron mixed basis density functional, Hartree–Fock, and GW calculations</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Kuwahara, Riichi; Accelrys K. K., Kasumigaseki Tokyu Building 17F, 3-7-1 Kasumigaseki, Chiyoda-ku, Tokyo 100-0013; Tadokoro, Yoichi</p> <p></p> <p>In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree–Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is inmore » excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017NatCo...814518D','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017NatCo...814518D"><span>Strong electronic interaction and multiple quantum Hall ferromagnetic phases in trilayer graphene</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Datta, Biswajit; Dey, Santanu; Samanta, Abhisek; Agarwal, Hitesh; Borah, Abhinandan; Watanabe, Kenji; Taniguchi, Takashi; Sensarma, Rajdeep; Deshmukh, Mandar M.</p> <p>2017-02-01</p> <p>Quantum Hall effect provides a simple way to study the competition between single particle physics and electronic interaction. However, electronic interaction becomes important only in very clean graphene samples and so far the trilayer graphene experiments are understood within non-interacting electron picture. Here, we report evidence of strong electronic interactions and quantum Hall ferromagnetism seen in Bernal-stacked trilayer graphene. Due to high mobility ~500,000 cm2 V-1 s-1 in our device compared to previous studies, we find all symmetry broken states and that Landau-level gaps are enhanced by interactions; an aspect explained by our self-consistent Hartree-Fock calculations. Moreover, we observe hysteresis as a function of filling factor and spikes in the longitudinal resistance which, together, signal the formation of quantum Hall ferromagnetic states at low magnetic field.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3982520','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3982520"><span>Organic–Inorganic Eu3+/Tb3+ codoped hybrid films for temperature mapping in integrated circuits</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Brites, Carlos D. S.; Lima, Patrícia P.; Silva, Nuno J. O.; Millán, Angel; Amaral, Vitor S.; Palacio, Fernando; Carlos, Luís D.</p> <p>2013-01-01</p> <p>The continuous decrease on the geometric size of electronic devices and integrated circuits generates higher local power densities and localized heating problems that cannot be characterized by conventional thermographic techniques. Here, a self-referencing intensity-based molecular thermometer involving a di-ureasil organic-inorganic hybrid thin film co-doped with Eu3+ and Tb3+ tris (β-diketonate) chelates is used to obtain the temperature map of a FR4 printed wiring board with spatio-temporal resolutions of 0.42 μm/4.8 ms. PMID:24790938</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2012EPJB...85..321H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2012EPJB...85..321H"><span>Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Hübener, H.; Pérez-Osorio, M. A.; Ordejón, P.; Giustino, F.</p> <p>2012-09-01</p> <p>We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B 81, 115105 (2010)]. In order to cover a range of systems, from more insulating to more metallic character, we discuss results for the three semiconductors diamond, silicon, and germanium. Dielectric matrices of silicon and diamond calculated using our method fall within 1% of reference planewaves calculations, demonstrating that this method is promising. We find that polarization orbitals are critical for achieving good agreement with planewaves calculations, and that only a few additional ζ's are required for obtaining converged results, provided the split norm is properly optimized. Our present work establishes the validity of local orbital basis sets and the self-consistent Sternheimer approach for the calculation of dielectric matrices in extended systems, and prepares the ground for future studies of electronic excitations using these methods.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_11");'>11</a></li> <li><a href="#" onclick='return showDiv("page_12");'>12</a></li> <li class="active"><span>13</span></li> <li><a href="#" onclick='return showDiv("page_14");'>14</a></li> <li><a href="#" onclick='return showDiv("page_15");'>15</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_13 --> <div id="page_14" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_12");'>12</a></li> <li><a href="#" onclick='return showDiv("page_13");'>13</a></li> <li class="active"><span>14</span></li> <li><a href="#" onclick='return showDiv("page_15");'>15</a></li> <li><a href="#" onclick='return showDiv("page_16");'>16</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="261"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/25429933','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/25429933"><span>Stability conditions for exact-exchange Kohn-Sham methods and their relation to correlation energies from the adiabatic-connection fluctuation-dissipation theorem.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Bleiziffer, Patrick; Schmidtel, Daniel; Görling, Andreas</p> <p>2014-11-28</p> <p>The occurrence of instabilities, in particular singlet-triplet and singlet-singlet instabilities, in the exact-exchange (EXX) Kohn-Sham method is investigated. Hessian matrices of the EXX electronic energy with respect to the expansion coefficients of the EXX effective Kohn-Sham potential in an auxiliary basis set are derived. The eigenvalues of these Hessian matrices determine whether or not instabilities are present. Similar as in the corresponding Hartree-Fock case instabilities in the EXX method are related to symmetry breaking of the Hamiltonian operator for the EXX orbitals. In the EXX methods symmetry breaking can easily be visualized by displaying the local multiplicative exchange potential. Examples (N2, O2, and the polyyne C10H2) for instabilities and symmetry breaking are discussed. The relation of the stability conditions for EXX methods to approaches calculating the Kohn-Sham correlation energy via the adiabatic-connection fluctuation-dissipation (ACFD) theorem is discussed. The existence or nonexistence of singlet-singlet instabilities in an EXX calculation is shown to indicate whether or not the frequency-integration in the evaluation of the correlation energy is singular in the EXX-ACFD method. This method calculates the Kohn-Sham correlation energy through the ACFD theorem theorem employing besides the Coulomb kernel also the full frequency-dependent exchange kernel and yields highly accurate electronic energies. For the case of singular frequency-integrands in the EXX-ACFD method a regularization is suggested. Finally, we present examples of molecular systems for which the self-consistent field procedure of the EXX as well as the Hartree-Fock method can converge to more than one local minimum depending on the initial conditions.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016APS..MARX27015H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016APS..MARX27015H"><span>Matrix-product-state method with local basis optimization for nonequilibrium electron-phonon systems</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Heidrich-Meisner, Fabian; Brockt, Christoph; Dorfner, Florian; Vidmar, Lev; Jeckelmann, Eric</p> <p></p> <p>We present a method for simulating the time evolution of quasi-one-dimensional correlated systems with strongly fluctuating bosonic degrees of freedom (e.g., phonons) using matrix product states. For this purpose we combine the time-evolving block decimation (TEBD) algorithm with a local basis optimization (LBO) approach. We discuss the performance of our approach in comparison to TEBD with a bare boson basis, exact diagonalization, and diagonalization in a limited functional space. TEBD with LBO can reduce the computational cost by orders of magnitude when boson fluctuations are large and thus it allows one to investigate problems that are out of reach of other approaches. First, we test our method on the non-equilibrium dynamics of a Holstein polaron and show that it allows us to study the regime of strong electron-phonon coupling. Second, the method is applied to the scattering of an electronic wave packet off a region with electron-phonon coupling. Our study reveals a rich physics including transient self-trapping and dissipation. Supported by Deutsche Forschungsgemeinschaft (DFG) via FOR 1807.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/15880782','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/15880782"><span>All-electron density functional calculation on insulin with quasi-canonical localized orbitals.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Inaba, Toru; Tahara, Saisei; Nisikawa, Nobutaka; Kashiwagi, Hiroshi; Sato, Fumitoshi</p> <p>2005-07-30</p> <p>An all-electron density functional (DF) calculation on insulin was performed by the Gaussian-based DF program, ProteinDF. Quasi-canonical localized orbitals (QCLOs) were used to improve the initial guess for the self-consistent field (SCF) calculation. All calculations were carried out by parallel computing on eight processors of an Itanium2 cluster (SGI Altix3700) with a theoretical peak performance of 41.6 GFlops. It took 35 h for the whole calculation. Insulin is a protein hormone consisting of two peptide chains linked by three disulfide bonds. The numbers of residues, atoms, electrons, orbitals, and auxiliary functions are 51, 790, 3078, 4439, and 8060, respectively. An all-electron DF calculation on insulin was successfully carried out, starting from connected QCLOs. Regardless of a large molecule with complicated topology, the differences in the total energy and the Mulliken atomic charge between initial and converged wavefunctions were very small. The calculation proceeded smoothly without any trial and error, suggesting that this is a promising method to obtain SCF convergence on large molecules such as proteins.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017EGUGA..1914075A','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017EGUGA..1914075A"><span>Non-thermal electron distribution functions through 3D magnetic reconnection instabilities in the solar wind</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Alejandro Munoz Sepulveda, Patricio; Buechner, Joerg</p> <p>2017-04-01</p> <p>The effects of kinetic instabilities on the solar wind electron velocity distribution functions (eVDFs) are mostly well understood under local homogeneous and stationary conditions. But the solar wind also contains current sheets, which affect the local properties of instabilities, turbulence and thus the observed non-maxwellian features in the eVDFs. Those processes are vastly unexplored. Therefore, we aim to investigate the influence of self-consistently generated turbulence via electron-scale instabilities in reconnecting current sheets on the formation of suprathermal features in the eVDFs. For this sake, we carry out 3D fully-kinetic Particle-in-Cell code numerical simulations of force free current sheets with a guide magnetic field. We find extended tails, anisotropic plateaus and non-gyrotropic features in the eVDFs, correlated with the locations and time where micro-turbulence is enhanced in the current sheet due to current-aligned streaming instabilities. We also discuss the influence of the plasma parameters, such as the ion to electron temperature ratio, on the excitation of current sheet instabilities and their effect on the properties of the eVDFs.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5703340','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5703340"><span>Highly scalable multichannel mesh electronics for stable chronic brain electrophysiology</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Fu, Tian-Ming; Hong, Guosong; Viveros, Robert D.; Zhou, Tao</p> <p>2017-01-01</p> <p>Implantable electrical probes have led to advances in neuroscience, brain−machine interfaces, and treatment of neurological diseases, yet they remain limited in several key aspects. Ideally, an electrical probe should be capable of recording from large numbers of neurons across multiple local circuits and, importantly, allow stable tracking of the evolution of these neurons over the entire course of study. Silicon probes based on microfabrication can yield large-scale, high-density recording but face challenges of chronic gliosis and instability due to mechanical and structural mismatch with the brain. Ultraflexible mesh electronics, on the other hand, have demonstrated negligible chronic immune response and stable long-term brain monitoring at single-neuron level, although, to date, it has been limited to 16 channels. Here, we present a scalable scheme for highly multiplexed mesh electronics probes to bridge the gap between scalability and flexibility, where 32 to 128 channels per probe were implemented while the crucial brain-like structure and mechanics were maintained. Combining this mesh design with multisite injection, we demonstrate stable 128-channel local field potential and single-unit recordings from multiple brain regions in awake restrained mice over 4 mo. In addition, the newly integrated mesh is used to validate stable chronic recordings in freely behaving mice. This scalable scheme for mesh electronics together with demonstrated long-term stability represent important progress toward the realization of ideal implantable electrical probes allowing for mapping and tracking single-neuron level circuit changes associated with learning, aging, and neurodegenerative diseases. PMID:29109247</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://hdl.handle.net/2060/19980009320','NASA-TRS'); return false;" href="http://hdl.handle.net/2060/19980009320"><span>Control of the NASA Langley 16-Foot Transonic Tunnel with the Self-Organizing Feature Map</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Motter, Mark A.</p> <p>1998-01-01</p> <p>A predictive, multiple model control strategy is developed based on an ensemble of local linear models of the nonlinear system dynamics for a transonic wind tunnel. The local linear models are estimated directly from the weights of a Self Organizing Feature Map (SOFM). Local linear modeling of nonlinear autonomous systems with the SOFM is extended to a control framework where the modeled system is nonautonomous, driven by an exogenous input. This extension to a control framework is based on the consideration of a finite number of subregions in the control space. Multiple self organizing feature maps collectively model the global response of the wind tunnel to a finite set of representative prototype controls. These prototype controls partition the control space and incorporate experimental knowledge gained from decades of operation. Each SOFM models the combination of the tunnel with one of the representative controls, over the entire range of operation. The SOFM based linear models are used to predict the tunnel response to a larger family of control sequences which are clustered on the representative prototypes. The control sequence which corresponds to the prediction that best satisfies the requirements on the system output is applied as the external driving signal. Each SOFM provides a codebook representation of the tunnel dynamics corresponding to a prototype control. Different dynamic regimes are organized into topological neighborhoods where the adjacent entries in the codebook represent the minimization of a similarity metric which is the essence of the self organizing feature of the map. Thus, the SOFM is additionally employed to identify the local dynamical regime, and consequently implements a switching scheme than selects the best available model for the applied control. Experimental results of controlling the wind tunnel, with the proposed method, during operational runs where strict research requirements on the control of the Mach number were met, are presented. Comparison to similar runs under the same conditions with the tunnel controlled by either the existing controller or an expert operator indicate the superiority of the method.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/11975070','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/11975070"><span>[Self-help on the internet. Chances and risks of communication in electronic networks].</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Podoll, K; Mörth, D; Sass, H; Rudolf, H</p> <p>2002-01-01</p> <p>The worldwide web is used for self-help purposes by an increasing number of patients with a variety of mental disorders. The benefits and dangers of applying the internet in psychiatry are discussed based on a case report concerning a female with post traumatic stress and multiple personality disorders who visited a chat-room in the internet with two of her 48 supernumerary identities. During one stage of her history, she displayed an excessive use of the internet which must be considered a symptom of mental disorder rather than a distinct disease entity, viz. "internet addiction".</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018PhyB..535...35D','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018PhyB..535...35D"><span>Calculating the optical properties of defects and surfaces in wide band gap materials</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Deák, Peter</p> <p>2018-04-01</p> <p>The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017JGRA..12210287P','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017JGRA..12210287P"><span>Quantifying the Precipitation Loss of Radiation Belt Electrons During a Rapid Dropout Event</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Pham, K. H.; Tu, W.; Xiang, Z.</p> <p>2017-10-01</p> <p>Relativistic electron flux in the radiation belt can drop by orders of magnitude within the timespan of hours. In this study, we used the drift-diffusion model that includes azimuthal drift and pitch angle diffusion of electrons to simulate low-altitude electron distribution observed by POES/MetOp satellites for rapid radiation belt electron dropout event occurring on 1 May 2013. The event shows fast dropout of MeV energy electrons at L > 4 over a few hours, observed by the Van Allen Probes mission. By simulating the electron distributions observed by multiple POES satellites, we resolve the precipitation loss with both high spatial and temporal resolutions and a range of energies. We estimate the pitch angle diffusion coefficients as a function of energy, pitch angle, and L-shell and calculate corresponding electron lifetimes during the event. The simulation results show fast electron precipitation loss at L > 4 during the electron dropout, with estimated electron lifetimes on the order of half an hour for MeV energies. The electron loss rate shows strong energy dependence with faster loss at higher energies, which suggest that this dropout event is dominated by quick and localized scattering process that prefers higher energy electrons. The improved temporal and spatial resolutions of electron precipitation rates provided by multiple low-altitude observations can resolve fast-varying electron loss during rapid electron dropouts (over a few hours), which occur too fast for a single low-altitude satellite. The capability of estimating the fast-varying electron lifetimes during rapid dropout events is an important step in improving radiation belt model accuracy.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017APS..MARC27007B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017APS..MARC27007B"><span>First-principles studies of electronic, transport and bulk properties of pyrite FeS2</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Banjara, Dipendra; Mbolle, Augustine; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola</p> <p></p> <p>We present results of ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of pyrite FeS2. We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism, following the Bagayoko, Zhao and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method requires successive, self consistent calculations with increasing basis sets to reach the ground state of the system under study. We report the band structure, the band gap, total and partial densities of states, effective masses, and the bulk modulus. Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/14754338','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/14754338"><span>Simulation study of localization of electromagnetic waves in two-dimensional random dipolar systems.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Wang, Ken Kang-Hsin; Ye, Zhen</p> <p>2003-12-01</p> <p>We study the propagation and scattering of electromagnetic waves by random arrays of dipolar cylinders in a uniform medium. A set of self-consistent equations, incorporating all orders of multiple scattering of the electromagnetic waves, is derived from first principles and then solved numerically for electromagnetic fields. For certain ranges of frequencies, spatially localized electromagnetic waves appear in such a simple but realistic disordered system. Dependence of localization on the frequency, radiation damping, and filling factor is shown. The spatial behavior of the total, coherent, and diffusive waves is explored in detail, and found to comply with a physical intuitive picture. A phase diagram characterizing localization is presented, in agreement with previous investigations on other systems.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2013SPIE.8871E..0UH','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2013SPIE.8871E..0UH"><span>Digital transceiver design for two-way AF-MIMO relay systems with imperfect CSI</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Hu, Chia-Chang; Chou, Yu-Fei; Chen, Kui-He</p> <p>2013-09-01</p> <p>In the paper, combined optimization of the terminal precoders/equalizers and single-relay precoder is proposed for an amplify-and-forward (AF) multiple-input multiple-output (MIMO) two-way single-relay system with correlated channel uncertainties. Both terminal transceivers and relay precoding matrix are designed based on the minimum mean square error (MMSE) criterion when terminals are unable to erase completely self-interference due to imperfect correlated channel state information (CSI). This robust joint optimization problem of beamforming and precoding matrices under power constraints belongs to neither concave nor convex so that a nonlinear matrix-form conjugate gradient (MCG) algorithm is applied to explore local optimal solutions. Simulation results show that the robust transceiver design is able to overcome effectively the loss of bit-error-rate (BER) due to inclusion of correlated channel uncertainties and residual self-interference.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016PhDT.......237K','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016PhDT.......237K"><span>Spectroscopic studies of nanomaterials with a liquid-helium-free high-stability cryogenic scanning tunneling microscope</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Kislitsyn, Dmitry Anatolevich</p> <p></p> <p>This dissertation presents results of a project bringing Scanning Tunneling Microscope (STM) into a regime of unlimited operational time at cryogenic conditions. Freedom from liquid helium consumption was achieved and technical characteristics of the instrument are reported, including record low noise for a scanning probe instrument coupled to a close-cycle cryostat, which allows for atomically resolved imaging, and record low thermal drift. Subsequent studies showed that the new STM opened new prospects in nanoscience research by enabling Scanning Tunneling Spectroscopic (STS) spatial mapping to reveal details of the electronic structure in real space for molecules and low-dimensional nanomaterials, for which this depth of investigation was previously prohibitively expensive. Quantum-confined electronic states were studied in single-walled carbon nanotubes (SWCNTs) deposited on the Au(111) surface. Localization on the nanometer-scale was discovered to produce a local vibronic manifold resulting from the localization-enhanced electron-vibrational coupling. STS showed the vibrational overtones, identified as D-band Kekule vibrational modes and K-point transverse out-of plane phonons. This study experimentally connected the properties of well-defined localized electronic states to the properties of associated vibronic states. Electronic structures of alkyl-substituted oligothiophenes with different backbone lengths were studied and correlated with torsional conformations assumed on the Au(111) surface. The molecules adopted distinct planar conformations with alkyl ligands forming cis- or trans-mutual orientations and at higher coverage self-assembled into ordered structures, binding to each other via interdigitated alkyl ligands. STS maps visualized, in real space, particle-in-a-box-like molecular orbitals. Shorter quaterthiophenes have substantially varying orbital energies because of local variations in surface reactivity. Different conformers of longer oligothiophenes with significant geometrical distortions of the oligothiophene backbones surprisingly exhibited similar electronic structures, indicating insensitivity of interaction with the surface to molecular conformation. Electronic states for annealed ligand-free lead sulfide nanocrystals were investigated, as well as hydrogen-passivated silicon nanocrystals, supported on the Au(111) surface. Delocalized quantum-confined states and localized defect-related states were identified, for the first time, via STS spatial mapping. Physical mechanisms, involving surface reconstruction or single-atom defects, were proposed for surface state formation to explain the observed spatial behavior of the electronic density of states. This dissertation includes previously published co-authored material.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29217994','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29217994"><span>Local Fields in Human Subthalamic Nucleus Track the Lead-up to Impulsive Choices.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Pearson, John M; Hickey, Patrick T; Lad, Shivanand P; Platt, Michael L; Turner, Dennis A</p> <p>2017-01-01</p> <p>The ability to adaptively minimize not only motor but cognitive symptoms of neurological diseases, such as Parkinson's Disease (PD) and obsessive-compulsive disorder (OCD), is a primary goal of next-generation deep brain stimulation (DBS) devices. On the basis of studies demonstrating a link between beta-band synchronization and severity of motor symptoms in PD, the minimization of beta band activity has been proposed as a potential training target for closed-loop DBS. At present, no comparable signal is known for the impulsive side effects of PD, though multiple studies have implicated theta band activity within the subthalamic nucleus (STN), the site of DBS treatment, in processes of conflict monitoring and countermanding. Here, we address this challenge by recording from multiple independent channels within the STN in a self-paced decision task to test whether these signals carry information sufficient to predict stopping behavior on a trial-by-trial basis. As in previous studies, we found that local field potentials (LFPs) exhibited modulations preceding self-initiated movements, with power ramping across multiple frequencies during the deliberation period. In addition, signals showed phasic changes in power around the time of decision. However, a prospective model that attempted to use these signals to predict decision times showed effects of risk level did not improve with the addition of LFPs as regressors. These findings suggest information tracking the lead-up to impulsive choices is distributed across multiple frequency scales in STN, though current techniques may not possess sufficient signal-to-noise ratios to predict-and thus curb-impulsive behavior on a moment-to-moment basis.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1998NewA....3...57Z','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1998NewA....3...57Z"><span>1D gasdynamics of wind-blown bubbles: effects of thermal conduction</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Zhekov, S. A.; Myasnikov, A. V.</p> <p>1998-03-01</p> <p>Gasdynamic properties of the wind-blown bubbles are considered in the framework of the 1D spherically symmetric flow. The model self-consistently takes into account the optically-thin-plasma cooling and the electron thermal conduction. The numerical method used in calculations is described in details. A comparison with the existing self-similar solution is provided. It is shown that the self-similar solution gives a relatively well representation of the hot-bubble interior and could be used for estimations of some of its spectral characteristics. However, it is also shown that the thermal conduction in combination with the cooling may cause additional multiple shocks to appear in the interaction region and the analysis of the nature of these shocks is provided.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017AIPC.1793j0021L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017AIPC.1793j0021L"><span>A numerical study of multiple adiabatic shear bands evolution in a 304LSS thick-walled cylinder</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Liu, Mingtao; Hu, Haibo; Fan, Cheng; Tang, Tiegang</p> <p>2017-01-01</p> <p>The self-organization of multiple shear bands in a 304L stainless steel(304LSS) thick-walled cylinder (TWC) was numerically studied. The microstructures of material lead to the non-uniform distribution of the local yield stress, which play a key role in the formation of spontaneous shear localization. We introduced a probability factor satisfied the Gaussian distribution into the macroscopic constitutive relationship to describe the non-uniformity of local yield stress. Using the probability factor, the initiation and propagation of multiple shear bands in TWC were numerically replicated in our 2D FEM simulation. Experimental results in the literature indicated that the machined surface at the internal boundary of a 304L stainless steel cylinder provides a work-hardened layer (about 20˜30μm) which has significantly different microstructures from the base material. The work-hardened layer leads to the phenomenon that most shear bands propagate along a given direction, clockwise or counterclockwise. In our simulation, periodical single direction spiral perturbations were applied to describe the grain orientation in the work-hardened layer, and the single direction spiral pattern of shear bands was successfully replicated.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017JChPh.147r4701D','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017JChPh.147r4701D"><span>Coverage dependent molecular assembly of anthraquinone on Au(111)</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>DeLoach, Andrew S.; Conrad, Brad R.; Einstein, T. L.; Dougherty, Daniel B.</p> <p>2017-11-01</p> <p>A scanning tunneling microscopy study of anthraquinone (AQ) on the Au(111) surface shows that the molecules self-assemble into several structures depending on the local surface coverage. At high coverages, a close-packed saturated monolayer is observed, while at low coverages, mobile surface molecules coexist with stable chiral hexamer clusters. At intermediate coverages, a disordered 2D porous network interlinking close-packed islands is observed in contrast to the giant honeycomb networks observed for the same molecule on Cu(111). This difference verifies the predicted extreme sensitivity [J. Wyrick et al., Nano Lett. 11, 2944 (2011)] of the pore network to small changes in the surface electronic structure. Quantitative analysis of the 2D pore network reveals that the areas of the vacancy islands are distributed log-normally. Log-normal distributions are typically associated with the product of random variables (multiplicative noise), and we propose that the distribution of pore sizes for AQ on Au(111) originates from random linear rate constants for molecules to either desorb from the surface or detach from the region of a nucleated pore.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29141422','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29141422"><span>Coverage dependent molecular assembly of anthraquinone on Au(111).</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>DeLoach, Andrew S; Conrad, Brad R; Einstein, T L; Dougherty, Daniel B</p> <p>2017-11-14</p> <p>A scanning tunneling microscopy study of anthraquinone (AQ) on the Au(111) surface shows that the molecules self-assemble into several structures depending on the local surface coverage. At high coverages, a close-packed saturated monolayer is observed, while at low coverages, mobile surface molecules coexist with stable chiral hexamer clusters. At intermediate coverages, a disordered 2D porous network interlinking close-packed islands is observed in contrast to the giant honeycomb networks observed for the same molecule on Cu(111). This difference verifies the predicted extreme sensitivity [J. Wyrick et al., Nano Lett. 11, 2944 (2011)] of the pore network to small changes in the surface electronic structure. Quantitative analysis of the 2D pore network reveals that the areas of the vacancy islands are distributed log-normally. Log-normal distributions are typically associated with the product of random variables (multiplicative noise), and we propose that the distribution of pore sizes for AQ on Au(111) originates from random linear rate constants for molecules to either desorb from the surface or detach from the region of a nucleated pore.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29327017','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29327017"><span>A significant role of non-thermal equilibrated electrons in the formation of deleterious complex DNA damage.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Kai, Takeshi; Yokoya, Akinari; Ukai, Masatoshi; Fujii, Kentaro; Toigawa, Tomohiro; Watanabe, Ritsuko</p> <p>2018-01-24</p> <p>Although most of the radiation damage to genomic DNA could be rendered harmless using repair enzymes in a living cell, a certain fraction of the damage is persistent resulting in serious genetic effects, such as mutation induction. In order to understand the mechanisms of the deleterious DNA damage formation in terms of its earliest physical stage at the radiation track end, dynamics of low energy electrons and their thermalization processes around DNA molecules were investigated using a dynamic Monte Carlo code. The primary incident (1 keV) electrons multiply collide within 1 nm (equivalent to three DNA-base-pairs, 3bp) and generate secondary electrons which show non-Gaussian and non-thermal equilibrium distributions within 300 fs. On the other hand, the secondary electrons are mainly distributed within approximately 10 nm from their parent cations although approximately 5% of the electrons are localized within 1 nm of the cations owing to the interaction of their Coulombic fields. The mean electron energy is 0.7 eV; however, more than 10% of the electrons fall into a much lower-energy region than 0.1 eV at 300 fs. These results indicate that pre-hydrated electrons are formed from the extremely decelerated electrons over a few nm from the cations. DNA damage sites comprising multiple nucleobase lesions or single strand breaks can therefore be formed by multiple collisions of these electrons within 3bp. This multiple damage site is hardly processed by base excision repair enzymes. However, pre-hydrated electrons can also be produced resulting in an additional base lesion (or a strand break) more than 3bp away from the multi-damage site. These damage sites may be finally converted into a double strand break (DSB) when base excision enzymes process the additional base lesions. This DSB includes another base lesion(s) at their termini, and may introduce miss-rejoining by DSB repair enzymes, and hence may result in biological effects such as mutation in surviving cells.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/23899098','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/23899098"><span>Electrophoretic-like gating used to control metal-insulator transitions in electronically phase separated manganite wires.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Guo, Hangwen; Noh, Joo H; Dong, Shuai; Rack, Philip D; Gai, Zheng; Xu, Xiaoshan; Dagotto, Elbio; Shen, Jian; Ward, T Zac</p> <p>2013-08-14</p> <p>Electronically phase separated manganite wires are found to exhibit controllable metal-insulator transitions under local electric fields. The switching characteristics are shown to be fully reversible, polarity independent, and highly resistant to thermal breakdown caused by repeated cycling. It is further demonstrated that multiple discrete resistive states can be accessed in a single wire. The results conform to a phenomenological model in which the inherent nanoscale insulating and metallic domains are rearranged through electrophoretic-like processes to open and close percolation channels.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_12");'>12</a></li> <li><a href="#" onclick='return showDiv("page_13");'>13</a></li> <li class="active"><span>14</span></li> <li><a href="#" onclick='return showDiv("page_15");'>15</a></li> <li><a href="#" onclick='return showDiv("page_16");'>16</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_14 --> <div id="page_15" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_13");'>13</a></li> <li><a href="#" onclick='return showDiv("page_14");'>14</a></li> <li class="active"><span>15</span></li> <li><a href="#" onclick='return showDiv("page_16");'>16</a></li> <li><a href="#" onclick='return showDiv("page_17");'>17</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="281"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://ntrs.nasa.gov/search.jsp?R=19990107366&hterms=debye+length&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D30%26Ntt%3Ddebye%2Blength','NASA-TRS'); return false;" href="https://ntrs.nasa.gov/search.jsp?R=19990107366&hterms=debye+length&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D30%26Ntt%3Ddebye%2Blength"><span>Formation of the Electric Double Layer and its Effects on Moving Bodies in a Space Plasma Environment</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Yang, Qianli; Wu, S. T.; Stone, N. H.; Li, Xiaoquing</p> <p>1996-01-01</p> <p>In this paper we solve the self-consistent Vlasov and Poisson equations by a numerical method to determine the local distribution function of the ion and the electron, within a thin layer near the moving body, respectively. Using these ion and electron distributions, the number density for the ions and electrons are determined, such that, the electric potential is obtained within this thin layer (i.e., measured by Debye length). Numerical results are presented for temporal evolution of the electron and ion density and its corresponding electric potential within the layer which shows the formation of electric double layer and its structures. From these numerical results, we are able to determine the maximum conditions of the electric potential, it may create satellite anomaly.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5032956','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5032956"><span>MyDiabetesMyWay</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Wake, Deborah J.; He, Jinzhang; Czesak, Anna Maria; Mughal, Fezan; Cunningham, Scott G.</p> <p>2016-01-01</p> <p>MyDiabetesMyWay (MDMW) is an award-wining national electronic personal health record and self-management platform for diabetes patients in Scotland. This platform links multiple national institutional and patient-recorded data sources to provide a unique resource for patient care and self-management. This review considers the current evidence for online interventions in diabetes and discusses these in the context of current and ongoing developments for MDMW. Evaluation of MDMW through patient reported outcomes demonstrates a positive impact on self-management. User feedback has highlighted barriers to uptake and has guided platform evolution from an education resource website to an electronic personal health record now encompassing remote monitoring, communication tools and personalized education links. Challenges in delivering digital interventions for long-term conditions include integration of data between institutional and personal recorded sources to perform big data analytics and facilitating technology use in those with disabilities, low digital literacy, low socioeconomic status and in minority groups. The potential for technology supported health improvement is great, but awareness and adoption by health workers and patients remains a significant barrier. PMID:27162192</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015APS..MARB44011M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015APS..MARB44011M"><span>Associative memory through rigid origami</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Murugan, Arvind; Brenner, Michael</p> <p>2015-03-01</p> <p>Mechanisms such as Miura Ori have proven useful in diverse contexts since they have only one degree of freedom that is easily controlled. We combine the theory of rigid origami and associative memory in frustrated neural networks to create structures that can ``learn'' multiple generic folding mechanisms and yet can be robustly controlled. We show that such rigid origami structures can ``recall'' a specific learned mechanism when induced by a physical impulse that only need resemble the desired mechanism (i.e. robust recall through association). Such associative memory in matter, seen before in self-assembly, arises due to a balance between local promiscuity (i.e., many local degrees of freedom) and global frustration which minimizes interference between different learned behaviors. Origami with associative memory can lead to a new class of deployable structures and kinetic architectures with multiple context-dependent behaviors.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5641980','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5641980"><span>Incidence, clinical management, and mortality risk following self harm among children and adolescents: cohort study in primary care</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Webb, Roger T; Carr, Matthew J; Kontopantelis, Evangelos; Green, Jonathan; Chew-Graham, Carolyn A; Kapur, Nav; Ashcroft, Darren M</p> <p>2017-01-01</p> <p>Objectives To examine temporal trends in sex and age specific incidence of self harm in children and adolescents, clinical management patterns, and risk of cause specific mortality following an index self harm episode at a young age. Design Population based cohort study. Setting UK Clinical Practice Research Datalink—electronic health records from 674 general practices, with practice level deprivation measured ecologically using the index of multiple deprivation. Patients from eligible English practices were linked to hospital episode statistics (HES) and Office for National Statistics (ONS) mortality records. Participants For the descriptive analytical phases we examined data pertaining to 16 912 patients aged 10-19 who harmed themselves during 2001-14. For analysis of cause specific mortality following self harm, 8638 patients eligible for HES and ONS linkage were matched by age, sex, and general practice with up to 20 unaffected children and adolescents (n=170 274). Main outcome measures In the first phase, temporal trends in sex and age specific annual incidence were examined. In the second phase, clinical management was assessed according to the likelihood of referral to mental health services and psychotropic drug prescribing. In the third phase, relative risks of all cause mortality, unnatural death (including suicide and accidental death), and fatal acute alcohol or drug poisoning were estimated as hazard ratios derived from stratified Cox proportional hazards models for the self harm cohort versus the matched unaffected comparison cohort. Results The annual incidence of self harm was observed to increase in girls (37.4 per 10 000) compared with boys (12.3 per 10 000), and a sharp 68% increase occurred among girls aged 13-16, from 45.9 per 10 000 in 2011 to 77.0 per 10 000 in 2014. Referrals within 12 months of the index self harm episode were 23% less likely for young patients registered at the most socially deprived practices, even though incidences were considerably higher in these localities. Children and adolescents who harmed themselves were approximately nine times more likely to die unnaturally during follow-up, with especially noticeable increases in risks of suicide (deprivation adjusted hazard ratio 17.5, 95% confidence interval 7.6 to 40.5) and fatal acute alcohol or drug poisoning (34.3, 10.2 to 115.7). Conclusions Gaining a better understanding of the mechanisms responsible for the recent apparent increase in the incidence of self harm among early-mid teenage girls, and coordinated initiatives to tackle health inequalities in the provision of services to distressed children and adolescents, represent urgent priorities for multiple public agencies. PMID:29046278</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29131499','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29131499"><span>Self-Organization of Amorphous Carbon Nanocapsules into Diamond Nanocrystals Driven by Self-Nanoscopic Excessive Pressure under Moderate Electron Irradiation without External Heating.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Wang, Chengbing; Ling, San; Yang, Jin; Rao, Dewei; Guo, Zhiguang</p> <p>2018-01-01</p> <p>Phase transformation between carbon allotropes usually requires high pressures and high temperatures. Thus, the development of low-temperature phase transition approaches between carbon allotropes is highly desired. Herein, novel amorphous carbon nanocapsules are successfully synthesized by pulsed plasma glow discharge. These nanocapsules are comprised of highly strained carbon clusters encapsulated in a fullerene-like carbon matrix, with the formers serving as nucleation sites. These nucleation sites favored the formation of a diamond unit cell driven by the self-nanoscopic local excessive pressure, thereby significantly decreasing the temperature required for its transformation into a diamond nanocrystal. Under moderate electron beam irradiation (10-20 A cm -2 ) without external heating, self-organization of the energetic carbon clusters into diamond nanocrystals is achieved, whereas the surrounding fullerene-like carbon matrix remains nearly unchanged. Molecular dynamics simulations demonstrate that the defective rings as the active sites dominate the phase transition of amorphous carbon to diamond nanocrystal. The findings may open a promising route to realize phase transformation between carbon allotropes at a lower temperature. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1257516-dynamical-correlation-effects-photoisomerization-ab-initio-multiple-spawning-dynamics-ms-caspt2-model-trans-protonated-schiff-base','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1257516-dynamical-correlation-effects-photoisomerization-ab-initio-multiple-spawning-dynamics-ms-caspt2-model-trans-protonated-schiff-base"><span>Dynamical correlation effects on photoisomerization: Ab initio multiple spawning dynamics with MS-CASPT2 for a model trans-protonated Schiff base</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Liu, Lihong; Liu, Jian; Martinez, Todd J.</p> <p>2015-12-17</p> <p>Here, we investigate the photoisomerization of a model retinal protonated Schiff base (trans-PSB3) using ab initio multiple spawning (AIMS) based on multi-state second order perturbation theory (MSPT2). Discrepancies between the photodynamical mechanism computed with three-root state-averaged complete active space self-consistent field (SA-3-CASSCF, which does not include dynamic electron correlation effects) and MSPT2 show that dynamic correlation is critical in this photoisomerization reaction. Furthermore, we show that the photodynamics of trans-PSB3 is not well described by predictions based on minimum energy conical intersections (MECIs) or minimum energy conical intersection (CI) seam paths. Instead, most of the CIs involved in the photoisomerizationmore » are far from MECIs and minimum energy CI seam paths. Thus, both dynamical nuclear effects and dynamic electron correlation are critical to understanding the photochemical mechanism.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/23978958','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/23978958"><span>Capillarics: pre-programmed, self-powered microfluidic circuits built from capillary elements.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Safavieh, Roozbeh; Juncker, David</p> <p>2013-11-07</p> <p>Microfluidic capillary systems employ surface tension effects to manipulate liquids, and are thus self-powered and self-regulated as liquid handling is structurally and chemically encoded in microscale conduits. However, capillary systems have been limited to perform simple fluidic operations. Here, we introduce complex capillary flow circuits that encode sequential flow of multiple liquids with distinct flow rates and flow reversal. We first introduce two novel microfluidic capillary elements including (i) retention burst valves and (ii) robust low aspect ratio trigger valves. These elements are combined with flow resistors, capillary retention valves, capillary pumps, and open and closed reservoirs to build a capillary circuit that, following sample addition, autonomously delivers a defined sequence of multiple chemicals according to a preprogrammed and predetermined flow rate and time. Such a circuit was used to measure the concentration of C-reactive protein. This work illustrates that as in electronics, complex capillary circuits may be built by combining simple capillary elements. We define such circuits as "capillarics", and introduce symbolic representations. We believe that more complex circuits will become possible by expanding the library of building elements and formulating abstract design rules.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://ntrs.nasa.gov/search.jsp?R=19920061050&hterms=Cork&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D50%26Ntt%3DCork','NASA-TRS'); return false;" href="https://ntrs.nasa.gov/search.jsp?R=19920061050&hterms=Cork&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D50%26Ntt%3DCork"><span>Electronic considerations for externally segmented germanium detectors</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Madden, N. W.; Landis, D. A.; Goulding, F. S.; Pehl, R. H.; Cork, C. P.; Luke, P. N.; Malone, D. F.; Pollard, M. J.</p> <p>1991-01-01</p> <p>The dominant background source for germanium gamma ray detector spectrometers used for some astrophysics observations is internal beta decay. Externally segmented germanium gamma ray coaxial detectors can identify beta decay by localizing the event. Energetic gamma rays interact in the germanium detector by multiple Compton interactions while beta decay is a local process. In order to recognize the difference between gamma rays and beta decay events, the external electrode (outside of detector) is electrically partitioned. The instrumentation of these external segments and the consequence with respect to the spectrometer energy signal is examined.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2013ApSS..280..489Z','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2013ApSS..280..489Z"><span>Self-repairing vanadium-zirconium composite conversion coating for aluminum alloys</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Zhong, Xin; Wu, Xiaosong; Jia, Yuyu; Liu, Yali</p> <p>2013-09-01</p> <p>In this paper, new self-repairing vanadium-zirconium composite conversion coating was prepared and investigated by Electrochemical impedance spectra (EIS), Scanning electron microscope (SEM) and X-ray photoelectron spectroscopy (XPS), respectively. EIS results showed that V-Zr conversion coating with hydrogen peroxide modified (VZO) revealed an increasing corrosion resistance in corrosive media which meant a certain self-repairing effect. SEM comparison photos also disclosed that VZO treated with scratches was gradually ameliorated from the initial cracked configuration to fewer cracks and more fillers through an immersion of 3.5% NaCl solution. XPS results demonstrated that the content of vanadium on VZO increased and zirconium declined when immersed in the corrosive solution. This explained further that the self-repairing ability could be related to vanadium. From the above results, we inferred possible structures of VZO and proposed that self-repairing effect was achieved through a hydrolysis condensation polymerization process of vanadate in the localized corrosion area.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1997SPIE.3077..266F','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1997SPIE.3077..266F"><span>Compact VLSI neural computer integrated with active pixel sensor for real-time ATR applications</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Fang, Wai-Chi; Udomkesmalee, Gabriel; Alkalai, Leon</p> <p>1997-04-01</p> <p>A compact VLSI neural computer integrated with an active pixel sensor has been under development to mimic what is inherent in biological vision systems. This electronic eye- brain computer is targeted for real-time machine vision applications which require both high-bandwidth communication and high-performance computing for data sensing, synergy of multiple types of sensory information, feature extraction, target detection, target recognition, and control functions. The neural computer is based on a composite structure which combines Annealing Cellular Neural Network (ACNN) and Hierarchical Self-Organization Neural Network (HSONN). The ACNN architecture is a programmable and scalable multi- dimensional array of annealing neurons which are locally connected with their local neurons. Meanwhile, the HSONN adopts a hierarchical structure with nonlinear basis functions. The ACNN+HSONN neural computer is effectively designed to perform programmable functions for machine vision processing in all levels with its embedded host processor. It provides a two order-of-magnitude increase in computation power over the state-of-the-art microcomputer and DSP microelectronics. A compact current-mode VLSI design feasibility of the ACNN+HSONN neural computer is demonstrated by a 3D 16X8X9-cube neural processor chip design in a 2-micrometers CMOS technology. Integration of this neural computer as one slice of a 4'X4' multichip module into the 3D MCM based avionics architecture for NASA's New Millennium Program is also described.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015Nanos...7.2480Q','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015Nanos...7.2480Q"><span>Self-assembled gold coating enhances X-ray imaging of alginate microcapsules</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Qie, Fengxiang; Astolfo, Alberto; Wickramaratna, Malsha; Behe, Martin; Evans, Margaret D. M.; Hughes, Timothy C.; Hao, Xiaojuan; Tan, Tianwei</p> <p>2015-01-01</p> <p>Therapeutic biomolecules produced from cells encapsulated within alginate microcapsules (MCs) offer a potential treatment for a number of diseases. However the fate of such MCs once implanted into the body is difficult to establish. Labelling the MCs with medical imaging contrast agents may aid their detection and give researchers the ability to track them over time thus aiding the development of such cellular therapies. Here we report the preparation of MCs with a self-assembled gold nanoparticle (AuNPs) coating which results in distinctive contrast and enables them to be readily identified using a conventional small animal X-ray micro-CT scanner. Cationic Reversible Addition-Fragmentation chain Transfer (RAFT) homopolymer modified AuNPs (PAuNPs) were coated onto the surface of negatively charged alginate MCs resulting in hybrids which possessed low cytotoxicity and high mechanical stability in vitro. As a result of their high localized Au concentration, the hybrid MCs exhibited a distinctive bright circular ring even with a low X-ray dose and rapid scanning in post-mortem imaging experiments facilitating their positive identification and potentially enabling them to be used for in vivo tracking experiments over multiple time-points.Therapeutic biomolecules produced from cells encapsulated within alginate microcapsules (MCs) offer a potential treatment for a number of diseases. However the fate of such MCs once implanted into the body is difficult to establish. Labelling the MCs with medical imaging contrast agents may aid their detection and give researchers the ability to track them over time thus aiding the development of such cellular therapies. Here we report the preparation of MCs with a self-assembled gold nanoparticle (AuNPs) coating which results in distinctive contrast and enables them to be readily identified using a conventional small animal X-ray micro-CT scanner. Cationic Reversible Addition-Fragmentation chain Transfer (RAFT) homopolymer modified AuNPs (PAuNPs) were coated onto the surface of negatively charged alginate MCs resulting in hybrids which possessed low cytotoxicity and high mechanical stability in vitro. As a result of their high localized Au concentration, the hybrid MCs exhibited a distinctive bright circular ring even with a low X-ray dose and rapid scanning in post-mortem imaging experiments facilitating their positive identification and potentially enabling them to be used for in vivo tracking experiments over multiple time-points. Electronic supplementary information (ESI) available: Including NMR spectra and TGA chromatogram of polymers, SEM imaging, EDS analysis, UV-Visible spectra of MCs and CT images of unlabeled MCs. See DOI: 10.1039/c4nr06692h</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1985Radel..28Q..59M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1985Radel..28Q..59M"><span>Investigation of the effect of phase nonuniformities and the microwave field distribution on the electronic efficiency of a diffraction-radiation generator</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Maksimov, P. P.; Tsvyk, A. I.; Shestopalov, V. P.</p> <p>1985-10-01</p> <p>The effect of local phase nonuniformities of the diffraction gratings and the field distribution of the open cavity on the electronic efficiency of a diffraction-radiation generator (DRG) is analyzed numerically on the basis of a self-consistent system of nonlinear stationary equations for the DRG. It is shown that the interaction power and efficiency of a DRG can be increased by the use of an open cavity with a nonuniform diffraction grating and a complex form of microwave field distribution over the interaction space.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/servlets/purl/1249076','SCIGOV-STC'); return false;" href="https://www.osti.gov/servlets/purl/1249076"><span>Role of self-trapped holes in the photoconductive gain of β-gallium oxide Schottky diodes</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Armstrong, Andrew M.; Crawford, Mary H.; Jayawardena, Asanka</p> <p></p> <p>Solar-blind photodetection and photoconductive gain > 50 corresponding to a responsivity > 8 A/W was observed for β-Ga 2O 3 Schottky photodiodes. We investigated the origin of photoconductive gain. Current-voltage characteristics of the diodes did not indicate avalanche breakdown, which excludes carrier multiplication by impact ionization as the source for gain. However, photocapacitance measurements indicated a mechanism for hole localization for above-band gap illumination, suggesting self-trapped hole formation. Comparison of photoconductivity and photocapacitance spectra indicated that self-trapped hole formation coincides with the strong photoconductive gain. We conclude that self-trapped hole formation near the Schottky diode lowers the effective Schottky barriermore » in reverse bias, producing photoconductive gain. Ascribing photoconductive gain to an inherent property like self-trapping of holes can explain the operation of a variety of β-Ga 2O 3 photodetectors.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1249076-role-self-trapped-holes-photoconductive-gain-gallium-oxide-schottky-diodes','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1249076-role-self-trapped-holes-photoconductive-gain-gallium-oxide-schottky-diodes"><span>Role of self-trapped holes in the photoconductive gain of β-gallium oxide Schottky diodes</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Armstrong, Andrew M.; Crawford, Mary H.; Jayawardena, Asanka; ...</p> <p>2016-03-10</p> <p>Solar-blind photodetection and photoconductive gain > 50 corresponding to a responsivity > 8 A/W was observed for β-Ga 2O 3 Schottky photodiodes. We investigated the origin of photoconductive gain. Current-voltage characteristics of the diodes did not indicate avalanche breakdown, which excludes carrier multiplication by impact ionization as the source for gain. However, photocapacitance measurements indicated a mechanism for hole localization for above-band gap illumination, suggesting self-trapped hole formation. Comparison of photoconductivity and photocapacitance spectra indicated that self-trapped hole formation coincides with the strong photoconductive gain. We conclude that self-trapped hole formation near the Schottky diode lowers the effective Schottky barriermore » in reverse bias, producing photoconductive gain. Ascribing photoconductive gain to an inherent property like self-trapping of holes can explain the operation of a variety of β-Ga 2O 3 photodetectors.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://hdl.handle.net/2060/20040081223','NASA-TRS'); return false;" href="http://hdl.handle.net/2060/20040081223"><span>Diffuse Galactic Continuum Gamma Rays. A Model Compatible with EGRET Data and Cosmic-ray Measurements</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Strong, Andrew W.; Moskalenko, Igor V.; Reimer, Olaf</p> <p>2004-01-01</p> <p>We present a study of the compatibility of some current models of the diffuse Galactic continuum gamma-rays with EGRET data. A set of regions sampling the whole sky is chosen to provide a comprehensive range of tests. The range of EGRET data used is extended to 100 GeV. The models are computed with our GALPROP cosmic-ray propagation and gamma-ray production code. We confirm that the "conventional model" based on the locally observed electron and nucleon spectra is inadequate, for all sky regions. A conventional model plus hard sources in the inner Galaxy is also inadequate, since this cannot explain the GeV excess away from the Galactic plane. Models with a hard electron injection spectrum are inconsistent with the local spectrum even considering the expected fluctuations; they are also inconsistent with the EGRET data above 10 GeV. We present a new model which fits the spectrum in all sky regions adequately. Secondary antiproton data were used to fix the Galactic average proton spectrum, while the electron spectrum is adjusted using the spectrum of diffuse emission it- self. The derived electron and proton spectra are compatible with those measured locally considering fluctuations due to energy losses, propagation, or possibly de- tails of Galactic structure. This model requires a much less dramatic variation in the electron spectrum than models with a hard electron injection spectrum, and moreover it fits the y-ray spectrum better and to the highest EGRET energies. It gives a good representation of the latitude distribution of the y-ray emission from the plane to the poles, and of the longitude distribution. We show that secondary positrons and electrons make an essential contribution to Galactic diffuse y-ray emission.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015APS..MART37006R','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015APS..MART37006R"><span>Ground state initialization in a doubly-charged, vertically-stacked InAs quantum dot molecule</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Ross, Aaron; Chow, Colin; Sham, Lu; Bracker, Allan; Gammon, Daniel; Steel, Duncan</p> <p>2015-03-01</p> <p>We report on the rapid optical initialization of a subset of the two-electron ground states of a self-assembled, vertically stacked InAs quantum dot molecule, where the states of the electron are approximately localized to separate quantum dots with very little spatial overlap. Four eigenstates, a singlet and three triplets (S,T0,T+, T-) , arise from the exchange coupling and are identified via bias-dependent photoluminescence measurements. The degeneracy of the triplet states is lifted using an in-plane magnetic field (Voigt geometry). This allows for the determination of the in-plane electron and hole g-factors using differential transmission measurements in the co-tunneling regime (to avoid optical pumping). Three of the four eigenstates (S,T+, T-) can then be initialized with high fidelity using continuous wave (CW) optical pumping. Optical transition degeneracies prohibit simple CW initialization of the T0 state. Efforts towards near-unity initialization of the T0 state via two-photon Raman transitions will be presented. This work represents the first step in demonstrating a two-qubit quantum register based on electron spins in self-assembled quantum dots. This work is supported by NSF, ARO, AFSOR, DARPA, and ONR.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014JAP...116o3303C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014JAP...116o3303C"><span>Self-consistent fluid modeling and simulation on a pulsed microwave atmospheric-pressure argon plasma jet</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Chen, Zhaoquan; Yin, Zhixiang; Chen, Minggong; Hong, Lingli; Xia, Guangqing; Hu, Yelin; Huang, Yourui; Liu, Minghai; Kudryavtsev, A. A.</p> <p>2014-10-01</p> <p>In present study, a pulsed lower-power microwave-driven atmospheric-pressure argon plasma jet has been introduced with the type of coaxial transmission line resonator. The plasma jet plume is with room air temperature, even can be directly touched by human body without any hot harm. In order to study ionization process of the proposed plasma jet, a self-consistent hybrid fluid model is constructed in which Maxwell's equations are solved numerically by finite-difference time-domain method and a fluid model is used to study the characteristics of argon plasma evolution. With a Guass type input power function, the spatio-temporal distributions of the electron density, the electron temperature, the electric field, and the absorbed power density have been simulated, respectively. The simulation results suggest that the peak values of the electron temperature and the electric field are synchronous with the input pulsed microwave power but the maximum quantities of the electron density and the absorbed power density are lagged to the microwave power excitation. In addition, the pulsed plasma jet excited by the local enhanced electric field of surface plasmon polaritons should be the discharge mechanism of the proposed plasma jet.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016APS..GECAM2001W','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016APS..GECAM2001W"><span>Challenge for more precise e- and ion-transport in gases and liquids</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>White, Ron</p> <p>2016-09-01</p> <p>The full potential of technologies driven by non-equilibrium electron and ion processes in gases, liquids and soft-matter can only be realised once the basic physics has been mastered. The central component in this pursuit is an ever increasing need for the precise determination of electron and ion transport in such media. Over the last few decades, the group at James Cook University and collaborators have developed a suite of multi-term Boltzmann equation solutions to treat temporal and spatial non-locality for electrons and ions in electric and magnetic fields in gaseous systems. In this presentation, we will highlight recent developments including (i) a space-time multi-term solution of Boltzmann's equation; (ii) a unified treatment of electron and ion solutions of Boltzmann's equation which avoids mass ratio expansions; (iii) the treatment dense gases and liquids, including coherent scattering, screened potentials and (self) trapped bubble state effects, the latter of which can give rise to fractional transport behaviour, and (iv) the application to consider the self-consistency of cross-sections for electrons in biomolecules. Contributors: G. Boyle, P. Stokes, M. Casey, N. Garland, D. Cocks, D. Konovalov, S. Dujko, R. E. Robson, K. F. Ness, M. Brunger, S. Buckman, J. de Urquijo and Z. Lj. Petrovic. Support: Australian Research Council.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016JChPh.144p4117P','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016JChPh.144p4117P"><span>Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Pederson, Mark R.; Baruah, Tunna; Kao, Der-you; Basurto, Luis</p> <p>2016-04-01</p> <p>We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C60, and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interaction-corrected energy is obtained variationally leading to an optimum set of Fermi-Löwdin orbitals (orthonormalized Fermi orbitals) that gives the minimum energy. A Fermi orbital, by definition, is dependent on a certain point which is referred to as the descriptor position. The degree to which the initial choice of descriptor positions influences the variational approach to the minimum and the complexity of the energy landscape as a function of Fermi-orbital descriptors is examined in detail for Mg-porphyrin. The applications presented here also demonstrate that the method can be applied to larger molecular systems containing a few hundred electrons. The atomization energy of the C60 molecule within the Fermi-Löwdin-orbital self-interaction-correction approach is significantly improved compared to local density approximation in the Perdew-Wang 92 functional and generalized gradient approximation of Perdew-Burke-Ernzerhof functionals. The eigenvalues of the highest occupied molecular orbitals show qualitative improvement.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016APS..DPPT10004P','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016APS..DPPT10004P"><span>Control of Internal Transport Barriers in Magnetically Confined Fusion Plasmas</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Panta, Soma; Newman, David; Sanchez, Raul; Terry, Paul</p> <p>2016-10-01</p> <p>In magnetic confinement fusion devices the best performance often involves some sort of transport barriers to reduce the energy and particle flow from core to edge. Those barriers create gradients in the temperature and density profiles. If gradients in the profiles are too steep that can lead to instabilities and the system collapses. Control of these barriers is therefore an important challenge for fusion devices (burning plasmas). In this work we focus on the dynamics of internal transport barriers. Using a simple 7 field transport model, extensively used for barrier dynamics and control studies, we explore the use of RF heating to control the local gradients and therefore the growth rates and shearing rates for barrier initiation and control in self-heated fusion plasmas. Ion channel barriers can be formed in self-heated plasmas with some NBI heating but electron channel barriers are very sensitive. They can be formed in self-heated plasmas with additional auxiliary heating i.e. NBI and radio-frequency(RF). Using RF heating on both electrons and ions at proper locations, electron channel barriers along with ion channel barriers can be formed and removed demonstrating a control technique. Investigating the role of pellet injection in controlling the barriers is our next goal. Work supported by DOE Grant DE-FG02-04ER54741.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_13");'>13</a></li> <li><a href="#" onclick='return showDiv("page_14");'>14</a></li> <li class="active"><span>15</span></li> <li><a href="#" onclick='return showDiv("page_16");'>16</a></li> <li><a href="#" onclick='return showDiv("page_17");'>17</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_15 --> <div id="page_16" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_14");'>14</a></li> <li><a href="#" onclick='return showDiv("page_15");'>15</a></li> <li class="active"><span>16</span></li> <li><a href="#" onclick='return showDiv("page_17");'>17</a></li> <li><a href="#" onclick='return showDiv("page_18");'>18</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="301"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/28921986','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/28921986"><span>Combining Density Functional Theory and Green's Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Kananenka, Alexei A; Zgid, Dominika</p> <p>2017-11-14</p> <p>We present a rigorous framework which combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short- and long-range components. Short-range contribution to the total energy and exchange-correlation potential is provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Green's function method. Such a hybrid results in a nonlocal, dynamic, and orbital-dependent exchange-correlation functional of a single-particle Green's function. In particular, we present a range-separated hybrid functional called srSVWN5-lrGF2 which combines the local-density approximation and the second-order Green's function theory. We illustrate that similarly to density functional approximations, the new functional is weakly basis-set dependent. Furthermore, it offers an improved description of the short-range dynamic correlation. The many-body contribution to the functional mitigates the many-electron self-interaction error present in many density functional approximations and provides a better description of molecular properties. Additionally, we illustrate that the new functional can be used to scale down the self-energy and, therefore, introduce an additional sparsity to the self-energy matrix that in the future can be exploited in calculations for large molecules or periodic systems.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3288038','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3288038"><span>Correlation Functions Quantify Super-Resolution Images and Estimate Apparent Clustering Due to Over-Counting</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Veatch, Sarah L.; Machta, Benjamin B.; Shelby, Sarah A.; Chiang, Ethan N.; Holowka, David A.; Baird, Barbara A.</p> <p>2012-01-01</p> <p>We present an analytical method using correlation functions to quantify clustering in super-resolution fluorescence localization images and electron microscopy images of static surfaces in two dimensions. We use this method to quantify how over-counting of labeled molecules contributes to apparent self-clustering and to calculate the effective lateral resolution of an image. This treatment applies to distributions of proteins and lipids in cell membranes, where there is significant interest in using electron microscopy and super-resolution fluorescence localization techniques to probe membrane heterogeneity. When images are quantified using pair auto-correlation functions, the magnitude of apparent clustering arising from over-counting varies inversely with the surface density of labeled molecules and does not depend on the number of times an average molecule is counted. In contrast, we demonstrate that over-counting does not give rise to apparent co-clustering in double label experiments when pair cross-correlation functions are measured. We apply our analytical method to quantify the distribution of the IgE receptor (FcεRI) on the plasma membranes of chemically fixed RBL-2H3 mast cells from images acquired using stochastic optical reconstruction microscopy (STORM/dSTORM) and scanning electron microscopy (SEM). We find that apparent clustering of FcεRI-bound IgE is dominated by over-counting labels on individual complexes when IgE is directly conjugated to organic fluorophores. We verify this observation by measuring pair cross-correlation functions between two distinguishably labeled pools of IgE-FcεRI on the cell surface using both imaging methods. After correcting for over-counting, we observe weak but significant self-clustering of IgE-FcεRI in fluorescence localization measurements, and no residual self-clustering as detected with SEM. We also apply this method to quantify IgE-FcεRI redistribution after deliberate clustering by crosslinking with two distinct trivalent ligands of defined architectures, and we evaluate contributions from both over-counting of labels and redistribution of proteins. PMID:22384026</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22493300-fermi-orbital-self-interaction-corrected-electronic-structure-molecules-beyond-local-density-approximation','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22493300-fermi-orbital-self-interaction-corrected-electronic-structure-molecules-beyond-local-density-approximation"><span>Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Hahn, T., E-mail: torsten.hahn@physik.tu-freiberg.de; Liebing, S.; Kortus, J.</p> <p>2015-12-14</p> <p>The correction of the self-interaction error that is inherent to all standard density functional theory calculations is an object of increasing interest. In this article, we apply the very recently developed Fermi-orbital based approach for the self-interaction correction [M. R. Pederson et al., J. Chem. Phys. 140, 121103 (2014) and M. R. Pederson, J. Chem. Phys. 142, 064112 (2015)] to a set of different molecular systems. Our study covers systems ranging from simple diatomic to large organic molecules. We focus our analysis on the direct estimation of the ionization potential from orbital eigenvalues. Further, we show that the Fermi orbitalmore » positions in structurally similar molecules appear to be transferable.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/21568551','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/21568551"><span>Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Ren, Xinguo; Tkatchenko, Alexandre; Rinke, Patrick; Scheffler, Matthias</p> <p>2011-04-15</p> <p>The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice--evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals--leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent EX total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using KS orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/23777528','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/23777528"><span>Electronic vending machines for dispensing rapid HIV self-testing kits: a case study.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Young, Sean D; Klausner, Jeffrey; Fynn, Risa; Bolan, Robert</p> <p>2014-02-01</p> <p>This short report evaluates the feasibility of using electronic vending machines for dispensing oral, fluid, rapid HIV self-testing kits in Los Angeles County. Feasibility criteria that needed to be addressed were defined as: (1) ability to find a manufacturer who would allow dispensing of HIV testing kits and could fit them to the dimensions of a vending machine, (2) ability to identify and address potential initial obstacles, trade-offs in choosing a machine location, and (3) ability to gain community approval for implementing this approach in a community setting. To address these issues, we contracted a vending machine company who could supply a customized, Internet-enabled machine that could dispense HIV kits and partnered with a local health center available to host the machine onsite and provide counseling to participants, if needed. Vending machines appear to be feasible technologies that can be used to distribute HIV testing kits.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016PhRvB..93x5406S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016PhRvB..93x5406S"><span>Self-organized pseudo-graphene on grain boundaries in topological band insulators</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Slager, Robert-Jan; Juričić, Vladimir; Lahtinen, Ville; Zaanen, Jan</p> <p>2016-06-01</p> <p>Semimetals are characterized by nodal band structures that give rise to exotic electronic properties. The stability of Dirac semimetals, such as graphene in two spatial dimensions, requires the presence of lattice symmetries, while akin to the surface states of topological band insulators, Weyl semimetals in three spatial dimensions are protected by band topology. Here we show that in the bulk of topological band insulators, self-organized topologically protected semimetals can emerge along a grain boundary, a ubiquitous extended lattice defect in any crystalline material. In addition to experimentally accessible electronic transport measurements, these states exhibit a valley anomaly in two dimensions influencing edge spin transport, whereas in three dimensions they appear as graphenelike states that may exhibit an odd-integer quantum Hall effect. The general mechanism underlying these semimetals—the hybridization of spinon modes bound to the grain boundary—suggests that topological semimetals can emerge in any topological material where lattice dislocations bind localized topological modes.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3917319','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3917319"><span>Electronic vending machines for dispensing rapid HIV self-testing kits: A case study</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Young, Sean D.; Klausner, Jeffrey; Fynn, Risa; Bolan, Robert</p> <p>2014-01-01</p> <p>This short report evaluates the feasibility of using electronic vending machines for dispensing oral, fluid, rapid HIV-self testing kits in Los Angeles County. Feasibility criteria that needed to be addressed were defined as: 1) ability to find a manufacturer who would allow dispensing of HIV testing kits and could fit them to the dimensions of a vending machine, 2) ability to identify and address potential initial obstacles, trade-offs in choosing a machine location, and 3) ability to gain community approval for implementing this approach in a community setting. To address these issues, we contracted a vending machine company who could supply a customized, Internet-enabled machine that could dispense HIV kits and partnered with a local health center available to host the machine onsite and provide counseling to participants, if needed. Vending machines appear to be feasible technologies that can be used to distribute HIV testing kits. PMID:23777528</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29768667','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29768667"><span>Analyzing self-controlled case series data when case confirmation rates are estimated from an internal validation sample.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Xu, Stanley; Clarke, Christina L; Newcomer, Sophia R; Daley, Matthew F; Glanz, Jason M</p> <p>2018-05-16</p> <p>Vaccine safety studies are often electronic health record (EHR)-based observational studies. These studies often face significant methodological challenges, including confounding and misclassification of adverse event. Vaccine safety researchers use self-controlled case series (SCCS) study design to handle confounding effect and employ medical chart review to ascertain cases that are identified using EHR data. However, for common adverse events, limited resources often make it impossible to adjudicate all adverse events observed in electronic data. In this paper, we considered four approaches for analyzing SCCS data with confirmation rates estimated from an internal validation sample: (1) observed cases, (2) confirmed cases only, (3) known confirmation rate, and (4) multiple imputation (MI). We conducted a simulation study to evaluate these four approaches using type I error rates, percent bias, and empirical power. Our simulation results suggest that when misclassification of adverse events is present, approaches such as observed cases, confirmed case only, and known confirmation rate may inflate the type I error, yield biased point estimates, and affect statistical power. The multiple imputation approach considers the uncertainty of estimated confirmation rates from an internal validation sample, yields a proper type I error rate, largely unbiased point estimate, proper variance estimate, and statistical power. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/25045838','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/25045838"><span>Electronic screen use and selected somatic symptoms in 10-12 year old children.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Taehtinen, Richard E; Sigfusdottir, Inga Dora; Helgason, Asgeir R; Kristjansson, Alfgeir L</p> <p>2014-10-01</p> <p>Screen-based media use by children and adolescents has increased in recent years but the consequences of their use are not well understood. The objective of this study was to provide a comprehensive examination of the relationship between screen-based activities and a selection of single and multiple self-reported somatic symptoms in a large sample of 10-12 year old children. We use data from the population-based 2011 Youth in Iceland school survey (N=10,829, response rate: 84.5%, boys: 49.9%) that is conducted triennially in 5th-7th grades in all secondary schools in Iceland. Self-reported measures of common screen-based activities were hypothesized to predict the odds of dizziness, tremors, headaches, stomach aches, and multiple symptoms. In general the reported prevalence of symptoms increased with greater number of hours reported on screen based activity for boys and girls. This held for all individual screen activities as well as the cumulative measure of daily minutes spent on screen-based media and prevalence of one or more somatic symptoms. This study confirms previous findings and puts forth additional information concerning the relationship between the prevalence of electronic screen use and somatic symptoms in 10-12 year old children. Copyright © 2014 Elsevier Inc. All rights reserved.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22218127-spectroscopic-imaging-self-organization-high-power-impulse-magnetron-sputtering-plasmas','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22218127-spectroscopic-imaging-self-organization-high-power-impulse-magnetron-sputtering-plasmas"><span>Spectroscopic imaging of self-organization in high power impulse magnetron sputtering plasmas</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Andersson, Joakim; Centre for Quantum Technologies, National University of Singapore, 3 Science Drive 2, 117543 Singapore; Ni, Pavel</p> <p></p> <p>Excitation and ionization conditions in traveling ionization zones of high power impulse magnetron sputtering plasmas were investigated using fast camera imaging through interference filters. The images, taken in end-on and side-on views using light of selected gas and target atom and ion spectral lines, suggest that ionization zones are regions of enhanced densities of electrons, and excited atoms and ions. Excited atoms and ions of the target material (Al) are strongly concentrated near the target surface. Images from the highest excitation energies exhibit the most localized regions, suggesting localized Ohmic heating consistent with double layer formation.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/servlets/purl/1165476','SCIGOV-STC'); return false;" href="https://www.osti.gov/servlets/purl/1165476"><span>Spectroscopic imaging of self-organization in high power impulse magnetron sputtering plasmas</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Centre for Quantum Technologies, National University of Singapore, 3 Science Drive 2, 117543 Singapore, Singapore; Andersson, Joakim; Ni, Pavel</p> <p></p> <p>Excitation and ionization conditions in traveling ionization zones of high power impulse magnetron sputtering plasmas were investigated using fast camera imaging through interference filters. The images, taken in end-on and side on views using light of selected gas and target atom and ion spectral lines, suggest that ionization zones are regions of enhanced densities of electrons, and excited atoms and ions. Excited atoms and ions of the target material (Al) are strongly concentrated near the target surface. Images from the highest excitation energies exhibit the most localized regions, suggesting localized Ohmic heating consistent with double layer formation.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017JAP...122j3301Z','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017JAP...122j3301Z"><span>Electron kinetics in capacitively coupled plasmas modulated by electron injection</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Zhang, Ya; Peng, Yanli; Innocenti, Maria Elena; Jiang, Wei; Wang, Hong-yu; Lapenta, Giovanni</p> <p>2017-09-01</p> <p>The controlling effect of an electron injection on the electron energy distribution function (EEDF) and on the energetic electron flux, in a capacitive radio-frequency argon plasma, is studied using a one-dimensional particle-in-cell/Monte Carlo collisions model. The input power of the electron beam is as small as several tens of Watts with laboratory achievable emission currents and energies. With the electron injection, the electron temperature decreases but with a significant high energy tail. The electron density, electron temperature in the sheath, and electron heating rate increase with the increasing emission energy. This is attributed to the extra heating of the energetic electrons in the EEDF tail. The non-equilibrium EEDF is obtained for strong non-local distributions of the electric field, electron heating rate, excitation, and ionization rate, indicating the discharge has transited from a volume heating (α-mode dominated) into a sheath heating (γ-mode dominated) type. In addition, the electron injection not only modifies the self-bias voltage, but also enhances the electron flux that can reach the electrodes. Moreover, the relative population of energetic electrons significantly increases with the electron injection compared to that without the electron injection, relevant for modifying the gas and surface chemistry reactions.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://ntrs.nasa.gov/search.jsp?R=19920059334&hterms=Electromagnetic+Pulse&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D40%26Ntt%3DElectromagnetic%2BPulse','NASA-TRS'); return false;" href="https://ntrs.nasa.gov/search.jsp?R=19920059334&hterms=Electromagnetic+Pulse&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D40%26Ntt%3DElectromagnetic%2BPulse"><span>Frequency up-conversion of a high-power microwave pulse propagating in a self-generated plasma</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Kuo, S. P.; Ren, A.</p> <p>1992-01-01</p> <p>In the study of the propagation of a high-power microwave pulse, one of the main concerns is how to minimize the energy loss of the pulse before reaching the destination. A frequency autoconversion process that can lead to reflectionless propagation of powerful electromagnetic pulses in self-generated plasmas is studied. The theory shows that, under the proper condition, the carrier frequency omega of the pulse shifts upward during the growth of local plasma frequency omega(pe). Thus, the self-generated plasma remains underdense to the pulse. A chamber experiment to demonstrate the frequency autoconversion during the pulse propagation through the self-generated plasma is conducted. The detected frequency shift is compared with the theoretical result calculated by using the measured electron density distribution along the propagation path of the pulse. Good agreement is obtained.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29715033','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29715033"><span>Electronic Structure of a Self-Assembled Monolayer with Two Surface Anchors: 6-Mercaptopurine on Au(111).</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Fernández, Cynthia C; Pensa, Evangelina; Carro, Pilar; Salvarezza, Roberto; Williams, Federico J</p> <p>2018-05-22</p> <p>The electronic structure of aromatic and aliphatic thiols on Au(111) has been extensively studied in relation to possible applications in molecular electronics. In this work, the effect on the electronic structure of an additional anchor to the S-Au bond using 6-mercaptopurine as a model system has been investigated. Results from X-ray photoelectron spectroscopy, near-edge X-ray absorption fine structure spectroscopy, and density functional theory (DFT) confirm that this molecule adsorbs on Au(111) with S-Au and iminic N-Au bonds. Combined ultraviolet photoelectron spectroscopy and DFT data reveal that formation of the 6MP self-assembled monolayer generates a molecular dipole perpendicular to the surface, with negative charges residing at the metal/monolayer interface and positive charges at the monolayer/vacuum interface, which lowers the substrate work function. Scanning tunneling microscopy shows two surface molecular domains: a well-ordered rectangular lattice where molecules are tilted on average 30° with respect to the substrate and aligned 6MP islands where molecules are standing upright. Finally, we found a new electronic state located at -1.7 eV with respect to the Fermi level that corresponds to a localized π molecular state, while the state corresponding to the N-Au bond is hybridized with Au d electrons and stabilized at much lower energies (-3 eV).</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014OptFT..20..309W','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014OptFT..20..309W"><span>Suppression of optical beat interference-noise in orthogonal frequency division multiple access-passive optical network link using self-homodyne balanced detection</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Won, Yong-Yuk; Jung, Sang-Min; Han, Sang-Kook</p> <p>2014-08-01</p> <p>A new technique, which reduces optical beat interference (OBI) noise in orthogonal frequency division multiple access-passive optical network (OFDMA-PON) links, is proposed. A self-homodyne balanced detection, which uses a single laser for the optical line terminal (OLT) as well as for the optical network unit (ONU), reduces OBI noise and also improves the signal to noise ratio (SNR) of the discrete multi-tone (DMT) signal. The proposed scheme is verified by transmitting quadrature phase shift keying (QPSK)-modulated DMT signal over a 20-km single mode fiber. The optical signal to noise ratio (OSNR), that is required for BER of 10-5, is reduced by 2 dB in the balanced detection compared with a single channel due to the cancellation of OBI noise in conjunction with the local laser.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29109247','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29109247"><span>Highly scalable multichannel mesh electronics for stable chronic brain electrophysiology.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Fu, Tian-Ming; Hong, Guosong; Viveros, Robert D; Zhou, Tao; Lieber, Charles M</p> <p>2017-11-21</p> <p>Implantable electrical probes have led to advances in neuroscience, brain-machine interfaces, and treatment of neurological diseases, yet they remain limited in several key aspects. Ideally, an electrical probe should be capable of recording from large numbers of neurons across multiple local circuits and, importantly, allow stable tracking of the evolution of these neurons over the entire course of study. Silicon probes based on microfabrication can yield large-scale, high-density recording but face challenges of chronic gliosis and instability due to mechanical and structural mismatch with the brain. Ultraflexible mesh electronics, on the other hand, have demonstrated negligible chronic immune response and stable long-term brain monitoring at single-neuron level, although, to date, it has been limited to 16 channels. Here, we present a scalable scheme for highly multiplexed mesh electronics probes to bridge the gap between scalability and flexibility, where 32 to 128 channels per probe were implemented while the crucial brain-like structure and mechanics were maintained. Combining this mesh design with multisite injection, we demonstrate stable 128-channel local field potential and single-unit recordings from multiple brain regions in awake restrained mice over 4 mo. In addition, the newly integrated mesh is used to validate stable chronic recordings in freely behaving mice. This scalable scheme for mesh electronics together with demonstrated long-term stability represent important progress toward the realization of ideal implantable electrical probes allowing for mapping and tracking single-neuron level circuit changes associated with learning, aging, and neurodegenerative diseases. Copyright © 2017 the Author(s). Published by PNAS.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26618303','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26618303"><span>Local dynamic range compensation for scanning electron microscope imaging system by sub-blocking multiple peak HE with convolution.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Sim, K S; Teh, V; Tey, Y C; Kho, T K</p> <p>2016-11-01</p> <p>This paper introduces new development technique to improve the Scanning Electron Microscope (SEM) image quality and we name it as sub-blocking multiple peak histogram equalization (SUB-B-MPHE) with convolution operator. By using this new proposed technique, it shows that the new modified MPHE performs better than original MPHE. In addition, the sub-blocking method consists of convolution operator which can help to remove the blocking effect for SEM images after applying this new developed technique. Hence, by using the convolution operator, it effectively removes the blocking effect by properly distributing the suitable pixel value for the whole image. Overall, the SUB-B-MPHE with convolution outperforms the rest of methods. SCANNING 38:492-501, 2016. © 2015 Wiley Periodicals, Inc. © Wiley Periodicals, Inc.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017APExp..10a5802K','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017APExp..10a5802K"><span>A design strategy for achieving more than 90% of the overlap integral of electron and hole wavefunctions in high-AlN-mole-fraction Al x Ga1- x N multiple quantum wells</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Kojima, Kazunobu; Furusawa, Kentaro; Yamazaki, Yoshiki; Miyake, Hideto; Hiramatsu, Kazumasa; Chichibu, Shigefusa F.</p> <p>2017-01-01</p> <p>A strategy for increasing the square of an overlap integral of electron and hole wavefunctions (I 2) in polar c-plane Al x Ga1- x N multiple quantum wells (MQWs) is proposed. By applying quadratic modulation to AlN mole fractions along the c-axis, local bandgap energies and concentrations of immobile charges induced by polarization discontinuity are simultaneously controlled throughout the MQW structure, and optimized band profiles are eventually achieved. The I 2 value can be substantially increased to 94% when the well width (L w) is smaller than 4.0 nm. In addition, I 2 greater than 80% is predicted even for thick MQWs with L w of 10 nm.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/6361246-self-consistent-pseudopotential-calculation-bulk-properties-mo','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/6361246-self-consistent-pseudopotential-calculation-bulk-properties-mo"><span>Self-consistent pseudopotential calculation of the bulk properties of Mo and W</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Zunger, A.; Cohen, M.L.</p> <p></p> <p>The bulk properties of Mo and W are calculated using the recently developed momentum-space approach for calculating total energy via a nonlocal pseudopotential. This approach avoids any shape approximation to the variational charge density (e.g., muffin tins), is fully self-consistent, and replaces the multidimensional and multicenter integrals akin to real-space representations by simple and readily convergent reciprocal-space lattice sums. We use first-principles atomic pseudopotentials which have been previously demonstrated to yield band structures and charge densities for both semiconductors and transition metals in good agreement with experiment and all-electron calculations. Using a mixed-basis representation for the crystalline wave function, wemore » are able to accurately reproduce both the localized and itinerant features of the electronic states in these systems. These first-principles pseudopotentials, together with the self-consistent density-functional representation for both the exchange and the correlation screening, yields agreement with experiment of 0.2% in the lattice parameters, 2% and 11% for the binding energies of Mo and W, respectively, and 12% and 7% for the bulk moduli of Mo and W, respectively.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017APS..MARS33005D','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017APS..MARS33005D"><span>In-plane, commensurate GaN/AlN junctions: single-layer composite structures, multiple quantum wells and quantum dots</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Durgun, Engin; Onen, Abdullatif; Kecik, Deniz; Ciraci, Salim</p> <p></p> <p>In-plane composite structures constructed of the stripes or core/shells of single-layer GaN and AlN, which are joined commensurately display diversity of electronic properties, that can be tuned by the size of their constituents. In heterostructures, the dimensionality of electrons change from 2D to 1D upon their confinements in wide constituent stripes leading to the type-I band alignment and hence multiple quantum well structure in the direct space. The δ-doping of one wide stripe by other narrow stripe results in local narrowing or widening of the band gap. The direct-indirect transition of the fundamental band gap of composite structures can be attained depending on the odd or even values of formula unit in the armchair edged heterojunction. In a patterned array of GaN/AlN core/shells, the dimensionality of the electronic states are reduced from 2D to 0D forming multiple quantum dots in large GaN-cores, while 2D electrons propagate in multiply connected AlN shell as if they are in a supercrystal. These predictions are obtained from first-principles calculations based on density functional theory on single-layer GaN and AlN compound semiconductors which were synthesized recently. This work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No 115F088.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_14");'>14</a></li> <li><a href="#" onclick='return showDiv("page_15");'>15</a></li> <li class="active"><span>16</span></li> <li><a href="#" onclick='return showDiv("page_17");'>17</a></li> <li><a href="#" onclick='return showDiv("page_18");'>18</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_16 --> <div id="page_17" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_15");'>15</a></li> <li><a href="#" onclick='return showDiv("page_16");'>16</a></li> <li class="active"><span>17</span></li> <li><a href="#" onclick='return showDiv("page_18");'>18</a></li> <li><a href="#" onclick='return showDiv("page_19");'>19</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="321"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015PhDT.......182M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015PhDT.......182M"><span>Towards self-correcting quantum memories</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Michnicki, Kamil</p> <p></p> <p>This thesis presents a model of self-correcting quantum memories where quantum states are encoded using topological stabilizer codes and error correction is done using local measurements and local dynamics. Quantum noise poses a practical barrier to developing quantum memories. This thesis explores two types of models for suppressing noise. One model suppresses thermalizing noise energetically by engineering a Hamiltonian with a high energy barrier between code states. Thermalizing dynamics are modeled phenomenologically as a Markovian quantum master equation with only local generators. The second model suppresses stochastic noise with a cellular automaton that performs error correction using syndrome measurements and a local update rule. Several ways of visualizing and thinking about stabilizer codes are presented in order to design ones that have a high energy barrier: the non-local Ising model, the quasi-particle graph and the theory of welded stabilizer codes. I develop the theory of welded stabilizer codes and use it to construct a code with the highest known energy barrier in 3-d for spin Hamiltonians: the welded solid code. Although the welded solid code is not fully self correcting, it has some self correcting properties. It has an increased memory lifetime for an increased system size up to a temperature dependent maximum. One strategy for increasing the energy barrier is by mediating an interaction with an external system. I prove a no-go theorem for a class of Hamiltonians where the interaction terms are local, of bounded strength and commute with the stabilizer group. Under these conditions the energy barrier can only be increased by a multiplicative constant. I develop cellular automaton to do error correction on a state encoded using the toric code. The numerical evidence indicates that while there is no threshold, the model can extend the memory lifetime significantly. While of less theoretical importance, this could be practical for real implementations of quantum memories. Numerical evidence also suggests that the cellular automaton could function as a decoder with a soft threshold.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/1399486-better-band-gaps-wide-gap-semiconductors-from-locally-corrected-exchange-correlation-potential-nearly-eliminates-self-interaction-errors','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/1399486-better-band-gaps-wide-gap-semiconductors-from-locally-corrected-exchange-correlation-potential-nearly-eliminates-self-interaction-errors"><span></span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Singh, Prashant; Harbola, Manoj K.; Johnson, Duane D.</p> <p></p> <p>Here, this work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (more » $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ ) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017EPJWC.13202004B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017EPJWC.13202004B"><span>Soft X-ray spectroscopy of transition metal compounds: a theoretical perspective</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Bokarev, S. I.; Hilal, R.; Aziz, S. G.; Kühn, O.</p> <p>2017-01-01</p> <p>To date, X-ray spectroscopy has become a routine tool that can reveal highly local and element-specific information on the electronic structure of atoms in complex environments. Here, we report on the development of an efficient and versatile theoretical methodology for the treatment of soft X-ray spectra of transition metal compounds based on the multi-configurational self-consistent field electronic structure theory. A special focus is put on the L-edge photon-in/photon-out and photon-in/electron-out processes, i.e. X-ray absorption, resonant inelastic scattering, partial fluorescence yield, and photoelectron spectroscopy, all treated on the same theoretical footing. The investigated systems range from small prototypical coordination compounds and catalysts to aggregates of biomolecules.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018PhyB..536..498G','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018PhyB..536..498G"><span>On the ground-state degeneracy and entropy in a double-tetrahedral chain formed by the localized Ising spins and mobile electrons</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Gálisová, Lucia</p> <p>2018-05-01</p> <p>Ground-state properties of a hybrid double-tetrahedral chain, in which the localized Ising spins regularly alternate with triangular plaquettes occupied by a variable number of mobile electrons, are exactly investigated. We demonstrate that the zero-temperature phase diagram of the model involves several non-degenerate, two-fold degenerate and macroscopically degenerate chiral phases. Low-temperature dependencies of the entropy and specific heat are also examined in order to gain a deeper insight into the degeneracy of individual ground-state phases and phase transitions. It is shown that a diversity of the ground-state degeneracy manifests itself in multiple-peak structures of both thermodynamic quantities. A remarkable temperature dependencies of the specific heat with two and three Schottky-type maxima are discussed in detail.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2007PhRvB..75t5413F','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2007PhRvB..75t5413F"><span>Inelastic transport theory from first principles: Methodology and application to nanoscale devices</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Frederiksen, Thomas; Paulsson, Magnus; Brandbyge, Mads; Jauho, Antti-Pekka</p> <p>2007-05-01</p> <p>We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts under nonequilibrium conditions. The method extends the density-functional codes SIESTA and TRANSIESTA that use atomic basis sets. The inelastic conductance characteristics are calculated using the nonequilibrium Green’s function formalism, and the electron-phonon interaction is addressed with perturbation theory up to the level of the self-consistent Born approximation. While these calculations often are computationally demanding, we show how they can be approximated by a simple and efficient lowest order expansion. Our method also addresses effects of energy dissipation and local heating of the junction via detailed calculations of the power flow. We demonstrate the developed procedures by considering inelastic transport through atomic gold wires of various lengths, thereby extending the results presented in Frederiksen [Phys. Rev. Lett. 93, 256601 (2004)]. To illustrate that the method applies more generally to molecular devices, we also calculate the inelastic current through different hydrocarbon molecules between gold electrodes. Both for the wires and the molecules our theory is in quantitative agreement with experiments, and characterizes the system-specific mode selectivity and local heating.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015SPIE.9496E..0US','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015SPIE.9496E..0US"><span>Simulated annealing model of acupuncture</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Shang, Charles; Szu, Harold</p> <p>2015-05-01</p> <p>The growth control singularity model suggests that acupuncture points (acupoints) originate from organizers in embryogenesis. Organizers are singular points in growth control. Acupuncture can cause perturbation of a system with effects similar to simulated annealing. In clinical trial, the goal of a treatment is to relieve certain disorder which corresponds to reaching certain local optimum in simulated annealing. The self-organizing effect of the system is limited and related to the person's general health and age. Perturbation at acupoints can lead a stronger local excitation (analogous to higher annealing temperature) compared to perturbation at non-singular points (placebo control points). Such difference diminishes as the number of perturbed points increases due to the wider distribution of the limited self-organizing activity. This model explains the following facts from systematic reviews of acupuncture trials: 1. Properly chosen single acupoint treatment for certain disorder can lead to highly repeatable efficacy above placebo 2. When multiple acupoints are used, the result can be highly repeatable if the patients are relatively healthy and young but are usually mixed if the patients are old, frail and have multiple disorders at the same time as the number of local optima or comorbidities increases. 3. As number of acupoints used increases, the efficacy difference between sham and real acupuncture often diminishes. It predicted that the efficacy of acupuncture is negatively correlated to the disease chronicity, severity and patient's age. This is the first biological - physical model of acupuncture which can predict and guide clinical acupuncture research.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/28874806','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/28874806"><span>Self-powered Real-time Movement Monitoring Sensor Using Triboelectric Nanogenerator Technology.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Jin, Liangmin; Tao, Juan; Bao, Rongrong; Sun, Li; Pan, Caofeng</p> <p>2017-09-05</p> <p>The triboelectric nanogenerator (TENG) has great potential in the field of self-powered sensor fabrication. Recently, smart electronic devices and movement monitoring sensors have attracted the attention of scientists because of their application in the field of artificial intelligence. In this article, a TENG finger movement monitoring, self-powered sensor has been designed and analysed. Under finger movements, the TENG realizes the contact and separation to convert the mechanical energy into electrical signal. A pulse output current of 7.8 μA is generated by the bending and straightening motions of the artificial finger. The optimal output power can be realized when the external resistance is approximately 30 MΩ. The random motions of the finger are detected by the system with multiple TENG sensors in series. This type of flexible and self-powered sensor has potential applications in artificial intelligence and robot manufacturing.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016PhRvB..93p5105H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016PhRvB..93p5105H"><span>Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Hung, L.; Guedj, C.; Bernier, N.; Blaise, P.; Olevano, V.; Sottile, F.</p> <p>2016-04-01</p> <p>We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m -HfO2) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission-electron microscope. Fermi's golden rule density-functional theory (DFT) calculations can capture the qualitative features of the energy-loss spectrum, but we find that TDDFT, which accounts for local-field effects, provides nearly quantitative agreement with experiment. Using the DFT density of states and TDDFT dielectric functions, we characterize the excitations that result in the m -HfO2 energy-loss spectrum. The sole plasmon occurs between 13 and 16 eV, although the peaks ˜28 and above 40 eV are also due to collective excitations. We furthermore elaborate on the first-principles techniques used, their accuracy, and remaining discrepancies among spectra. More specifically, we assess the influence of Hf semicore electrons (5 p and 4 f ) on the energy-loss spectrum, and find that the inclusion of transitions from the 4 f band damps the energy-loss intensity in the region above 13 eV. We study the impact of many-body effects in a DFT framework using the adiabatic local-density approximation (ALDA) exchange-correlation kernel, as well as from a many-body perspective using "scissors operators" matched to an ab initio G W calculation to account for self-energy corrections. These results demonstrate some cancellation of errors between self-energy and excitonic effects, even for excitations from the Hf 4 f shell. We also simulate the dispersion with increasing momentum transfer for plasmon and collective excitation peaks.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017MNRAS.470.2367C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017MNRAS.470.2367C"><span>Evolving non-thermal electrons in simulations of black hole accretion</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Chael, Andrew A.; Narayan, Ramesh; Saḑowski, Aleksander</p> <p>2017-09-01</p> <p>Current simulations of hot accretion flows around black holes assume either a single-temperature gas or, at best, a two-temperature gas with thermal ions and electrons. However, processes like magnetic reconnection and shocks can accelerate electrons into a non-thermal distribution, which will not quickly thermalize at the very low densities found in many systems. Such non-thermal electrons have been invoked to explain the infrared and X-ray spectra and strong variability of Sagittarius A* (Sgr A*), the black hole at the Galactic Center. We present a method for self-consistent evolution of a non-thermal electron population in the general relativistic magnetohydrodynamic code koral. The electron distribution is tracked across Lorentz factor space and is evolved in space and time, in parallel with thermal electrons, thermal ions and radiation. In this study, for simplicity, energy injection into the non-thermal distribution is taken as a fixed fraction of the local electron viscous heating rate. Numerical results are presented for a model with a low mass accretion rate similar to that of Sgr A*. We find that the presence of a non-thermal population of electrons has negligible effect on the overall dynamics of the system. Due to our simple uniform particle injection prescription, the radiative power in the non-thermal simulation is enhanced at large radii. The energy distribution of the non-thermal electrons shows a synchrotron cooling break, with the break Lorentz factor varying with location and time, reflecting the complex interplay between the local viscous heating rate, magnetic field strength and fluid velocity.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/6145369-self-trapping-light-particle-dense-fluid-application-scaled-density-functional-theory-decay-orthopositronium','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/6145369-self-trapping-light-particle-dense-fluid-application-scaled-density-functional-theory-decay-orthopositronium"><span>Self-trapping of a light particle in a dense fluid: Application of scaled density-functional theory to the decay of orthopositronium</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Reese, T.; Miller, B.N.</p> <p>1990-11-15</p> <p>The localization of a light particle (e.g., electron, positron, or positronium atom) in a fluid is known as self-trapping. In an earlier paper (B. N. Miller and T. L. Reese, Phys. Rev. A 39, 4735 (1989)) we showed that (1) the density-functional theories (DFT's) of self-trapping could be derived from a mesoscopic model that employs a quantum-mechanical description of the light particle and a classical description of the fluid, and (2) the application of scaling to the simplest variant of DFT results in a universal model for all fluids that obey the principle of corresponding states. In this paper wemore » apply the fully scaled theory to the pickoff annihilation of orthopositronium. Predictions of three different versions of the theory are compared with the experimental measurements of McNutt and Sharma on ethane (J. Chem. Phys. 68, 130 (1978)) and Tuomisaari, Rytsola, and Hautojarvi on argon (Phys. Lett. 112A, 279 (1988)). Best agreement is obtained from a model that incorporates transitions between localized and extended states.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015IJMPB..2950229K','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015IJMPB..2950229K"><span>Mechanical, electronic and thermodynamic properties of full Heusler compounds Fe2VX(X = Al, Ga)</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Khalfa, M.; Khachai, H.; Chiker, F.; Baki, N.; Bougherara, K.; Yakoubi, A.; Murtaza, G.; Harmel, M.; Abu-Jafar, M. S.; Omran, S. Bin; Khenata, R.</p> <p>2015-11-01</p> <p>The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the-art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW + lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0-40 GPa and 0-1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014ApPhL.104g3108U','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014ApPhL.104g3108U"><span>Nanoscale strain mapping in battery nanostructures</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Ulvestad, A.; Cho, H. M.; Harder, R.; Kim, J. W.; Dietze, S. H.; Fohtung, E.; Meng, Y. S.; Shpyrko, O. G.</p> <p>2014-02-01</p> <p>Coherent x-ray diffraction imaging is used to map the local three dimensional strain inhomogeneity and electron density distribution of two individual LiNi0.5Mn1.5O4-δ cathode nanoparticles in both ex-situ and in-situ environments. Our reconstructed images revealed a maximum strain of 0.4%. We observed different variations in strain inhomogeneity due to multiple competing effects. The compressive/tensile component of the strain is connected to the local lithium content and, on the surface, interpreted in terms of a local Jahn-Teller distortion of Mn3+. Finally, the measured strain distributions are discussed in terms of their impact on competing theoretical models of the lithiation process.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016APS..DPPCT2001H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016APS..DPPCT2001H"><span>Electron Holes in phase-space: what they are and why they matter</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Hutchinson, I. H.</p> <p>2016-10-01</p> <p>Plasma electron holes are soliton-like electric potential structures sustained self-consistently by a deficit of phase-space density on trapped orbits. They are a class of Bernstein Green and Kruskal (BGK)-mode phase-space vortices, long studied in basic analytic and computational theory and observed in some experiments. Recently it has become clear from space-craft observations that isolated potential structures with the character of electron holes constitute an important component of space-plasma turbulence. Modern computational simulations of collisionless plasmas also often observe electron holes to form as a nonlinear consequence of kinetic electron instabilities. This tutorial will explain the basic theory of electron hole structure, trace the development of the understanding of electron holes, and survey some of the observational evidence for their significance. It was found early on that unmagnetized multidimensional simulations of electron two-stream instabilities do not show the long lived holes that appear in one dimension. Deliberately-created 1-D slab holes in multiple dimensions experience a transverse instability unless the guiding magnetic field is strong enough. Analysis has yet to identify unequivocally the instability mechanism and threshold; but it can show that spherically symmetric holes in 3-D without magnetic field are essentially impossible. Recent simulations have studied holes' formation, self-acceleration, merging, splitting, and growth. Analytic understanding of many of these phenomena is gained from the kinematics of the hole regarded as a coherent entity, accounting for the plasma momentum changes it induces, and especially the interaction with the ions. Electron holes can travel at up to approximately the electron thermal speed, but not slower (relative to ions) than several times the ion acoustic speed. Some notable current research questions will be described.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/25903352','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/25903352"><span>Smartphone application for rheumatoid arthritis self-management: cross-sectional study revealed the usefulness, willingness to use and patients' needs.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Azevedo, Rita; Bernardes, Miguel; Fonseca, João; Lima, Aurea</p> <p>2015-10-01</p> <p>Patient-centered smartphone applications have potential to support rheumatoid arthritis (RA) self-management but remain almost unexplored in literature. Therefore, this study evaluated the usefulness of a smartphone application to support RA self-management, the willingness of RA patients to use and pay for it and the features the application should have. In this cross-sectional study, a questionnaire was developed to collect information on population, device ownership, usefulness and willingness to use and pay for a RA self-management application and application features. Descriptive statistics, Chi-square, Fisher's exact test, t test or Mann-Whitney's test and multivariate analysis were used. One hundred RA patients answered the questionnaire. Patients' mean age was 57 ± 11.9 years, most were females (91 %), with multiple drug regimens and a 40 % treatment non-compliance rate. Most patients believed that could have a more active role in self-management (94 %) and reported it would be useful to develop a RA self-management application (86 %). Patients willing to use an application (83 %) were younger, with a possible more active role in self-management, with access to a smartphone, and using short message service, electronic mail and Internet. Multivariate analysis confirmed these results, except the associations regarding access to a smartphone and use of electronic mail and Internet. Fifty-eight patients (82 %) were willing to pay for a RA self-management application and the most requested feature for it was information in a simple format. This study suggested the usefulness and patients' willingness to use and pay for a RA self-management application and provided insight on patients' needs.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017CoPhC.211....2E','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017CoPhC.211....2E"><span>GPU acceleration of the Locally Selfconsistent Multiple Scattering code for first principles calculation of the ground state and statistical physics of materials</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Eisenbach, Markus; Larkin, Jeff; Lutjens, Justin; Rennich, Steven; Rogers, James H.</p> <p>2017-02-01</p> <p>The Locally Self-consistent Multiple Scattering (LSMS) code solves the first principles Density Functional theory Kohn-Sham equation for a wide range of materials with a special focus on metals, alloys and metallic nano-structures. It has traditionally exhibited near perfect scalability on massively parallel high performance computer architectures. We present our efforts to exploit GPUs to accelerate the LSMS code to enable first principles calculations of O(100,000) atoms and statistical physics sampling of finite temperature properties. We reimplement the scattering matrix calculation for GPUs with a block matrix inversion algorithm that only uses accelerator memory. Using the Cray XK7 system Titan at the Oak Ridge Leadership Computing Facility we achieve a sustained performance of 14.5PFlop/s and a speedup of 8.6 compared to the CPU only code.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1335344-gpu-acceleration-locally-selfconsistent-multiple-scattering-code-first-principles-calculation-ground-state-statistical-physics-materials','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1335344-gpu-acceleration-locally-selfconsistent-multiple-scattering-code-first-principles-calculation-ground-state-statistical-physics-materials"><span>GPU acceleration of the Locally Selfconsistent Multiple Scattering code for first principles calculation of the ground state and statistical physics of materials</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Eisenbach, Markus; Larkin, Jeff; Lutjens, Justin; ...</p> <p>2016-07-12</p> <p>The Locally Self-consistent Multiple Scattering (LSMS) code solves the first principles Density Functional theory Kohn–Sham equation for a wide range of materials with a special focus on metals, alloys and metallic nano-structures. It has traditionally exhibited near perfect scalability on massively parallel high performance computer architectures. In this paper, we present our efforts to exploit GPUs to accelerate the LSMS code to enable first principles calculations of O(100,000) atoms and statistical physics sampling of finite temperature properties. We reimplement the scattering matrix calculation for GPUs with a block matrix inversion algorithm that only uses accelerator memory. Finally, using the Craymore » XK7 system Titan at the Oak Ridge Leadership Computing Facility we achieve a sustained performance of 14.5PFlop/s and a speedup of 8.6 compared to the CPU only code.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1994PhDT.......158C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1994PhDT.......158C"><span>Theory and Application of Auger and Photoelectron Diffraction and Holography</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Chen, Xiang</p> <p></p> <p>This dissertation addresses the theories and applications of three important surface analysis techniques: Auger electron diffraction (AED), x-ray photoelectron diffraction (XPD), and Auger and photoelectron holography. A full multiple-scattering scheme for the calculations of XPD, AED, and Kikuchi electron diffraction pattern from a surface cluster is described. It is used to simulate 64 eV M_{2,3}VV and 913 eV L_3VV AED patterns from Cu(001) surfaces, in order to test assertions in the literature that they are explicable by a classical "blocking" and channeling model. We find that this contention is not valid, and that only a quantum mechanical multiple-scattering calculation is able to simulate these patterns well. The same multiple scattering simulation scheme is also used to investigate the anomalous phenomena of peak shifts off the forward-scattering directions in photo -electron diffraction patterns of Mg KLL (1180 eV) and O 1s (955 eV) from MgO(001) surfaces. These shifts are explained by calculations assuming a short electron mean free path. Similar simulations of XPD from a CoSi_2(111) surface for Co-3p and Si-2p normal emission agree well with experimental diffraction patterns. A filtering process aimed at eliminating the self -interference effect in photoelectron holography is developed. A better reconstructed image from Si-2p XPD from a Si(001) (2 times 1) surface is seen at atomic resolution. A reconstruction algorithm which corrects for the anisotropic emitter waves as well as the anisotropic atomic scattering factors is used for holographic reconstruction from a Co-3p XPD pattern from a CoSi_2 surface. This new algorithm considerably improves the reconstructed image. Finally, a new reconstruction algorithm called "atomic position recovery by iterative optimization of reconstructed intensities" (APRIORI), which takes account of the self-interference terms omitted by the other holographic algorithms, is developed. Tests on a Ni-C-O chain and Si(111)(sqrt{3} times sqrt{3})B surface suggest that this new method may overcome the twin image problem in the traditional holographic methods, reduce the artifacts in real space, and even separately identify the chemical species of the scatterers.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://ntrs.nasa.gov/search.jsp?R=20030000975&hterms=Plasma+Ring&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D70%26Ntt%3DPlasma%2BRing','NASA-TRS'); return false;" href="https://ntrs.nasa.gov/search.jsp?R=20030000975&hterms=Plasma+Ring&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D70%26Ntt%3DPlasma%2BRing"><span>Self-Consistent Magnetosphere-Ionosphere Coupling and Associated Plasma Energization Processes</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Khazanov, G. V.; Six, N. Frank (Technical Monitor)</p> <p>2002-01-01</p> <p>Magnetosphere-Ionosphere (MI) coupling and associated with this process electron and ion energization processes have interested scientists for decades and, in spite of experimental and theoretical research efforts, are still ones of the least well known dynamic processes in space plasma physics. The reason for this is that the numerous physical processes associated with MI coupling occur over multiple spatial lengths and temporal scales. One typical example of MI coupling is large scale ring current (RC) electrodynamic coupling that includes calculation of the magnetospheric electric field that is consistent with the ring current (RC) distribution. A general scheme for numerical simulation of such large-scale magnetosphere-ionosphere coupling processes has been presented earlier in many works. The mathematical formulation of these models are based on "modified frozen-in flux theorem" for an ensemble of adiabatically drifting particles in the magnetosphere. By tracking the flow of particles through the inner magnetosphere, the bounce-averaged phase space density of the hot ions and electrons can be reconstructed and the magnetospheric electric field can be calculated such that it is consistent with the particle distribution in the magnetosphere. The new a self-consistent ring current model has been developed that couples electron and ion magnetospheric dynamics with calculation of electric field. Two new features were taken into account in addition to the RC ions, we solve an electron kinetic equation in our model, self-consistently including these results in the solution. Second, using different analytical relationships, we calculate the height integrated ionospheric conductances as the function of precipitated high energy magnetospheric electrons and ions as produced by our model. This results in fundamental changes to the electric potential pattern in the inner magnetosphere, with a smaller Alfven boundary than previous potential formulations would predict but one consistent with recent satellite observations. This leads to deeper penetration of the plasma sheet ions and electrons into the inner magnetosphere and more effective ring current ions and electron energization.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/22581069','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/22581069"><span>Maximally localized Wannier functions in LaMnO3 within PBE + U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for eg perovskites.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Franchini, C; Kováčik, R; Marsman, M; Murthy, S Sathyanarayana; He, J; Ederer, C; Kresse, G</p> <p>2012-06-13</p> <p>Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e(g) states of the prototypical Jahn-Teller magnetic perovskite LaMnO(3) at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without the additional on-site Hubbard U term, hybrid DFT and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e(g) tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise 'noninteracting' TB parameters and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5941090','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5941090"><span>The Use of Digital and Remote Communication Technologies as a Tool for Multiple Sclerosis Management: Narrative Review</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Marziniak, Martin; Brichetto, Giampaolo; Feys, Peter; Meyding-Lamadé, Uta; Vernon, Karen</p> <p>2018-01-01</p> <p>Despite recent advances in multiple sclerosis (MS) care, many patients only infrequently access health care services, or are unable to access them easily, for reasons such as mobility restrictions, travel costs, consultation and treatment time constraints, and a lack of locally available MS expert services. Advances in mobile communications have led to the introduction of electronic health (eHealth) technologies, which are helping to improve both access to and the quality of health care services. As the Internet is now readily accessible through smart mobile devices, most people can take advantage of eHealth apps. The development of digital applications and remote communication technologies for patients with MS has increased rapidly in recent years. These apps are intended to complement traditional in-clinic approaches and can bring significant benefits to both patients with MS and health care providers (HCPs). For patients, such eHealth apps have been shown to improve outcomes and increase access to care, disease information, and support. These apps also help patients to participate actively in self-management, for example, by tracking adherence to treatment, changes in bladder and bowel habits, and activity and mood. For HCPs, MS eHealth solutions can simplify the multidisciplinary approaches needed to tailor MS management strategies to individual patients; facilitate remote monitoring of patient symptoms, adverse events, and outcomes; enable the efficient use of limited resources and clinic time; and potentially allow more timely intervention than is possible with scheduled face-to-face visits. These benefits are important because MS is a long-term, multifaceted chronic condition that requires ongoing monitoring, assessment, and management. We identified in the literature 28 eHealth solutions for patients with MS that fall within the four categories of screening and assessment, disease monitoring and self-management, treatment and rehabilitation, and advice and education. We review each solution, focusing on any clinical evidence supporting their use from prospective trials (including ASSESS MS, Deprexis, MSdialog, and the Multiple Sclerosis Performance Test) and consider the opportunities, barriers to adoption, and potential pitfalls of eHealth technologies in routine health care. PMID:29691208</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_15");'>15</a></li> <li><a href="#" onclick='return showDiv("page_16");'>16</a></li> <li class="active"><span>17</span></li> <li><a href="#" onclick='return showDiv("page_18");'>18</a></li> <li><a href="#" onclick='return showDiv("page_19");'>19</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_17 --> <div id="page_18" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_16");'>16</a></li> <li><a href="#" onclick='return showDiv("page_17");'>17</a></li> <li class="active"><span>18</span></li> <li><a href="#" onclick='return showDiv("page_19");'>19</a></li> <li><a href="#" onclick='return showDiv("page_20");'>20</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="341"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015ARCMP...6..325K','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015ARCMP...6..325K"><span>Spatial Localization in Dissipative Systems</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Knobloch, E.</p> <p>2015-03-01</p> <p>Spatial localization is a common feature of physical systems, occurring in both conservative and dissipative systems. This article reviews the theoretical foundations of our understanding of spatial localization in forced dissipative systems, from both a mathematical point of view and a physics perspective. It explains the origin of the large multiplicity of simultaneously stable spatially localized states present in a parameter region called the pinning region and its relation to the notion of homoclinic snaking. The localized states are described as bound states of fronts, and the notions of front pinning, self-pinning, and depinning are emphasized. Both one-dimensional and two-dimensional systems are discussed, and the reasons behind the differences in behavior between dissipative systems with conserved and nonconserved dynamics are explained. The insights gained are specific to forced dissipative systems and are illustrated here using examples drawn from fluid mechanics (convection and shear flows) and a simple model of crystallization.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4896814','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4896814"><span>Dietitians’ Perspectives on Interventions to Enhance Adherence to Dietary Advice for Chronic Diseases in Adults</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>DESROCHES, SOPHIE; LAPOINTE, ANNIE; DESCHÊNES, SARAH-MAUDE; BISSONNETTE-MAHEUX, VÉRONIQUE; GRAVEL, KARINE; THIRSK, JAYNE; LÉGARÉ, FRANCE</p> <p>2016-01-01</p> <p>Purpose To assess dietitians’ perspectives on the importance and applicability of interventions to enhance adherence to dietary advice for preventing and managing chronic diseases in adults in the Canadian context. Methods Based on a Cochrane systematic review, we identified 8 promising interventions for enhancing adherence to dietary advice: behavioural contracts, exchange lists, feedback based on self-monitoring, individualized menu suggestions, multiple interventions, portion size awareness, telephone follow-up, and videos. Thirty-two dietitians then completed a 3-round Delphi study by responding to an electronic questionnaire asking them to rate the importance and applicability in their practice of the 8 interventions on a 7-point Likert scale. Results Using a ≥75% level of agreement, 4 interventions showed strong consensus: multiple interventions, feedback based on self-monitoring, portion size awareness, and videos. Among these, the most significant were (means ± SD for importance and applicability, respectively) feedback based on self-monitoring (6.97 ± 0.18 and 6.72 ± 0.46), portion size awareness (6.69 ± 0.54 and 6.75 ± 0.51), and multiple interventions (6.94 ± 0.25 and 6.81 ± 0.40). Conclusions These findings can guide the development of educational training sessions for dietitians to help them provide practice-relevant interventions that will increase the likelihood that patients adhere to their advice regarding prevention and management of chronic diseases. PMID:26280789</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/25295573','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/25295573"><span>Few-layer molybdenum disulfide transistors and circuits for high-speed flexible electronics.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Cheng, Rui; Jiang, Shan; Chen, Yu; Liu, Yuan; Weiss, Nathan; Cheng, Hung-Chieh; Wu, Hao; Huang, Yu; Duan, Xiangfeng</p> <p>2014-10-08</p> <p>Two-dimensional layered materials, such as molybdenum disulfide, are emerging as an exciting material system for future electronics due to their unique electronic properties and atomically thin geometry. Here we report a systematic investigation of MoS2 transistors with optimized contact and device geometry, to achieve self-aligned devices with performance including an intrinsic gain over 30, an intrinsic cut-off frequency fT up to 42 GHz and a maximum oscillation frequency fMAX up to 50 GHz, exceeding the reported values for MoS2 transistors to date (fT~0.9 GHz, fMAX~1 GHz). Our results show that logic inverters or radio frequency amplifiers can be formed by integrating multiple MoS2 transistors on quartz or flexible substrates with voltage gain in the gigahertz regime. This study demonstrates the potential of two-dimensional layered semiconductors for high-speed flexible electronics.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4249646','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4249646"><span>Few-layer molybdenum disulfide transistors and circuits for high-speed flexible electronics</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Cheng, Rui; Jiang, Shan; Chen, Yu; Liu, Yuan; Weiss, Nathan; Cheng, Hung-Chieh; Wu, Hao; Huang, Yu; Duan, Xiangfeng</p> <p>2014-01-01</p> <p>Two-dimensional layered materials, such as molybdenum disulfide, are emerging as an exciting material system for future electronics due to their unique electronic properties and atomically thin geometry. Here we report a systematic investigation of MoS2 transistors with optimized contact and device geometry, to achieve self-aligned devices with performance including an intrinsic gain over 30, an intrinsic cut-off frequency fT up to 42 GHz and a maximum oscillation frequency fMAX up to 50 GHz, exceeding the reported values for MoS2 transistors to date (fT ~ 0.9 GHz, fMAX ~ 1 GHz). Our results show that logic inverters or radio frequency amplifiers can be formed by integrating multiple MoS2 transistors on quartz or flexible substrates with voltage gain in the gigahertz regime. This study demonstrates the potential of two-dimensional layered semiconductors for high-speed flexible electronics. PMID:25295573</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22518473-mechanisms-electron-acceleration-during-multiple-line-magnetic-reconnection-guide-field','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22518473-mechanisms-electron-acceleration-during-multiple-line-magnetic-reconnection-guide-field"><span>THE MECHANISMS OF ELECTRON ACCELERATION DURING MULTIPLE X LINE MAGNETIC RECONNECTION WITH A GUIDE FIELD</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Wang, Huanyu; Lu, Quanming; Huang, Can</p> <p>2016-04-20</p> <p>The interactions between magnetic islands are considered to play an important role in electron acceleration during magnetic reconnection. In this paper, two-dimensional particle-in-cell simulations are performed to study electron acceleration during multiple X line reconnection with a guide field. Because the electrons remain almost magnetized, we can analyze the contributions of the parallel electric field, Fermi, and betatron mechanisms to electron acceleration during the evolution of magnetic reconnection through comparison with a guide-center theory. The results show that with the magnetic reconnection proceeding, two magnetic islands are formed in the simulation domain. Next, the electrons are accelerated by both themore » parallel electric field in the vicinity of the X lines and the Fermi mechanism due to the contraction of the two magnetic islands. Then, the two magnetic islands begin to merge into one, and, in such a process, the electrons can be accelerated by both the parallel electric field and betatron mechanisms. During the betatron acceleration, the electrons are locally accelerated in the regions where the magnetic field is piled up by the high-speed flow from the X line. At last, when the coalescence of the two islands into one big island finishes, the electrons can be further accelerated by the Fermi mechanism because of the contraction of the big island. With the increase of the guide field, the contributions of the Fermi and betatron mechanisms to electron acceleration become less and less important. When the guide field is sufficiently large, the contributions of the Fermi and betatron mechanisms are almost negligible.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/25490921','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/25490921"><span>[Complication of self-injection with petroleum jelly for penis augmentation].</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Gröger, A; Boliglowa, D; Sippel, C; Wiebols, A; Menke, H</p> <p>2015-03-01</p> <p>An increasing number of complications after penis enlargement procedures, sometimes self-performed, are being observed in Germany and in the other countries. This report presents a case of a 43-year-old patient who presented with multiple fistulas, paraffinomas and bacterial superinfection after having injected petroleum jelly into his penis. In order to remove the foreign bodies as well as the infected and necrotic tissue the complete epithelium had to be radically excised. After further local and surgical wound treatment penis reconstruction with a full thickness skin graft was performed which later led to a functional and aesthetical complete restoration to the original condition.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/28960349','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/28960349"><span>Effective absorption correction for energy dispersive X-ray mapping in a scanning transmission electron microscope: analysing the local indium distribution in rough samples of InGaN alloy layers.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Wang, X; Chauvat, M-P; Ruterana, P; Walther, T</p> <p>2017-12-01</p> <p>We have applied our previous method of self-consistent k*-factors for absorption correction in energy-dispersive X-ray spectroscopy to quantify the indium content in X-ray maps of thick compound InGaN layers. The method allows us to quantify the indium concentration without measuring the sample thickness, density or beam current, and works even if there is a drastic local thickness change due to sample roughness or preferential thinning. The method is shown to select, point-by-point in a two-dimensional spectrum image or map, the k*-factor from the local Ga K/L intensity ratio that is most appropriate for the corresponding sample geometry, demonstrating it is not the sample thickness measured along the electron beam direction but the optical path length the X-rays have to travel through the sample that is relevant for the absorption correction. © 2017 The Authors Journal of Microscopy © 2017 Royal Microscopical Society.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/1003292-valency-configuration-transition-metal-impurities-zno','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/1003292-valency-configuration-transition-metal-impurities-zno"><span>Valency configuration of transition metal impurities in ZnO</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Petit, Leon; Schulthess, Thomas C; Svane, Axel</p> <p>2006-01-01</p> <p>We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM=Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn{sub 1-x}TM{sub x}O, the localized TM{sup 2+} configuration is energetically favored over the itinerant d-electron configuration of the local spin density (LSD) picture. Our calculations indicate furthermore that the (+/0) donor level is situated in the ZnO gap. Consequently, for n-type conditions, with the Fermi energy {epsilon}F close to the conduction band minimum, TM remains in the 2+ charge state, while for p-type conditions, with {epsilon}F close to themore » valence band maximum, the 3+ charge state is energetically preferred. In the latter scenario, modeled here by co-doping with N, the additional delocalized d-electron charge transfers into the entire states at the top of the valence band, and hole carriers will only exist, if the N concentration exceeds the TM impurity concentration.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2008PhRvL.100r6601Z','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2008PhRvL.100r6601Z"><span>Direct Evidence for Delocalization of Charge Carriers at the Fermi Level in a Doped Conducting Polymer</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Zhuo, Jing-Mei; Zhao, Li-Hong; Chia, Perq-Jon; Sim, Wee-Sun; Friend, Richard H.; Ho, Peter K. H.</p> <p>2008-05-01</p> <p>The infrared absorption spectrum of the polaron charges at the Fermi level EF in a heavily p-doped conducting poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonic acid) film has been measured using interferogram-modulated Fourier-transform charge-modulation spectroscopy. The spectrum indicates softer phonons and weaker electron-phonon coupling riding on a strongly redshifted Drude-like electronic transition, different from the population-averaged “bulk” spectrum. This provides direct evidence that the EF holes are sufficiently delocalized even in such disordered materials to reside in an energy continuum (band states) while the rest of the hole population resides in self-localized gap states.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22280318-propagation-dirac-electrons-cantor-graphene-multilayers','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22280318-propagation-dirac-electrons-cantor-graphene-multilayers"><span></span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Rodríguez-González, R.; Martínez-Orozco, J. C.; Madrigal-Melchor, J.</p> <p></p> <p>In this work we use the standard T-matrix method to study the tunneling of Dirac electrons through graphene multilayers. A graphene sheet is deposited on top of slabs of Silicon-Oxide (SiO{sub 2}) and Silicon-Carbide (SiC) substrates, in which we applied the Cantor’s series. We calculate the transmittance as a function of energy for different incident angles and different generations of the Cantor’s series. Comparing the transmittance, we found three types of self-similarity: (a) local - into generations, (b) between incident angles and (c) between generations. We also compute the angular distribution of the transmittance for fixed energies finding a self-similarmore » pattern between generations. To our knowledge is the first time that four different self-similar patterns are presented in Cantor-based multilayers.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26717444','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26717444"><span>Substituent Effects on the Self-Assembly/Coassembly and Hydrogelation of Phenylalanine Derivatives.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Liyanage, Wathsala; Nilsson, Bradley L</p> <p>2016-01-26</p> <p>Supramolecular hydrogels derived from the self-assembly of organic molecules have been exploited for applications ranging from drug delivery to tissue engineering. The relationship between the structure of the assembly motif and the emergent properties of the resulting materials is often poorly understood, impeding rational approaches for the creation of next-generation materials. Aromatic π-π interactions play a significant role in the self-assembly of many supramolecular hydrogelators, but the exact nature of these interactions lacks definition. Conventional models that describe π-π interactions rely on quadrupolar electrostatic interactions between neighboring aryl groups in the π-system. However, recent experimental and computational studies reveal the potential importance of local dipolar interactions between elements of neighboring aromatic rings in stabilizing π-π interactions. Herein, we examine the nature of π-π interactions in the self- and coassembly of Fmoc-Phe-derived hydrogelators by systematically varying the electron-donating or electron-withdrawing nature of the side chain benzyl substituents and correlating these effects to the emergent assembly and gelation properties of the systems. These studies indicate a significant role for stabilizing dipolar interactions between neighboring benzyl groups in the assembled materials. Additional evidence for specific dipolar interactions is provided by high-resolution crystal structures obtained from dynamic transition of gel fibrils to crystals for several of the self-assembled/coassembled Fmoc-Phe derivatives. In addition to electronic effects, steric properties also have a significant effect on the interaction between neighboring benzyl groups in these assembled systems. These findings provide significant insight into the structure-function relationship for Fmoc-Phe-derived hydrogelators and give cues for the design of next-generation materials with desired emergent properties.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018JAP...123p1596S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018JAP...123p1596S"><span>Intrinsic electronic defects and multiple-atom processes in the oxidic semiconductor Ga2O3</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Schmeißer, Dieter; Henkel, Karsten</p> <p>2018-04-01</p> <p>We report on the electronic structure of gallium oxide (Ga2O3) single crystals as studied by resonant photoelectron spectroscopy (resPES). We identify intrinsic electronic defects that are formed by mixed-atomic valence states. We differentiate three coexisting defect states that differ in their electronic correlation energy and their spatial localization lengths. Their relative abundance is described by a fractional ionicity with covalent and ionic bonding contributions. For Ga2O3, our analyses of the resPES data enable us to derive two main aspects: first, experimental access is given to determine the ionicity based on the original concepts of Pauling and Phillips. Second, we report on multi-atomic energy loss processes in the Ga2p core level and X-ray absorption data. The two experimental findings can be explained consistently in the same context of mixed-atomic valence states and intrinsic electronic defects.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1332185-adaptive-track-scheduling-optimize-concurrency-vectorization-geantv','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1332185-adaptive-track-scheduling-optimize-concurrency-vectorization-geantv"><span>Adaptive track scheduling to optimize concurrency and vectorization in GeantV</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Apostolakis, J.; Bandieramonte, M.; Bitzes, G.; ...</p> <p>2015-05-22</p> <p>The GeantV project is focused on the R&D of new particle transport techniques to maximize parallelism on multiple levels, profiting from the use of both SIMD instructions and co-processors for the CPU-intensive calculations specific to this type of applications. In our approach, vectors of tracks belonging to multiple events and matching different locality criteria must be gathered and dispatched to algorithms having vector signatures. While the transport propagates tracks and changes their individual states, data locality becomes harder to maintain. The scheduling policy has to be changed to maintain efficient vectors while keeping an optimal level of concurrency. The modelmore » has complex dynamics requiring tuning the thresholds to switch between the normal regime and special modes, i.e. prioritizing events to allow flushing memory, adding new events in the transport pipeline to boost locality, dynamically adjusting the particle vector size or switching between vector to single track mode when vectorization causes only overhead. Lastly, this work requires a comprehensive study for optimizing these parameters to make the behaviour of the scheduler self-adapting, presenting here its initial results.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015APS..SHK.P6004L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015APS..SHK.P6004L"><span>Modeling Periodic Adiabatic Shear Bands Evolution in a 304L Stainless Steel Thick-Walled Cylinder</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Liu, Mingtao; Hu, Haibo; Fan, Cheng; Tang, Tiegang</p> <p>2015-06-01</p> <p>The self-organization of multiple shear bands in a 304L stainless steel thick-walled cylinder (TWC) was numerically studied. The microstructures of material lead to the non-uniform distribution of local yield stress, which plays a key role in the formation of spontaneous shear localization. We introduced a probability factor satisfied Gauss distribution into the macroscopic constitutive relationship to describe the non-uniformity of local yield stress. Using the probability factor, the initiation and propagation of multiple shear bands in TWC were numerically replicated in our 2D FEM simulation. Experimental results in the literature indicate that the machined surface at the internal boundary of a 304L stainless steel cylinder provides a work-hardened layer (about 20 μm) which has significantly different microstructures from base material. The work-hardened layer leads to the phenomenon that most shear bands are in clockwise or counterclockwise direction. In our simulation, periodic oriented perturbations were applied to describe the grain orientation in the work-hardened layer, and the spiral pattern of shear bands was successfully replicated.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015PhRvX...5c1021M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015PhRvX...5c1021M"><span>Electron Dynamics in the Core-Excited CS2 Molecule Revealed through Resonant Inelastic X-Ray Scattering Spectroscopy</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Marchenko, T.; Carniato, S.; Journel, L.; Guillemin, R.; Kawerk, E.; Žitnik, M.; Kavčič, M.; Bučar, K.; Bohinc, R.; Petric, M.; Vaz da Cruz, V.; Gel'mukhanov, F.; Simon, M.</p> <p>2015-07-01</p> <p>We present an experimental and theoretical study of resonant inelastic x-ray scattering (RIXS) in the carbon disulphide CS2 molecule near the sulfur K-absorption edge. We observe a strong evolution of the RIXS spectral profile with the excitation energy tuned below the lowest unoccupied molecular orbital (LUMO) absorption resonance. The reason for this is twofold. Reducing the photon energy in the vicinity of the LUMO absorption resonance leads to a relative suppression of the LUMO contribution with respect to the emission signal from the higher unoccupied molecular orbitals, which results in the modulation of the total RIXS profile. At even larger negative photon-energy detuning from the resonance, the excitation-energy dependence of the RIXS profile is dominated by the onset of electron dynamics triggered by a coherent excitation of multiple electronic states. Furthermore, our study demonstrates that in the hard x-ray regime, localization of the S 1s core hole occurs in CS2 during the RIXS process because of the orientational dephasing of interference between the waves scattering on the two sulfur atoms. Core-hole localization leads to violation of the symmetry selection rules for the electron transitions observed in the spectra.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29726421','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29726421"><span>Facilitating the Information Exchange Using a Modular Electronic Discharge Summary.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Denecke, Kerstin; Dittli, Pascal A; Kanagarasa, Niveadha; Nüssli, Stephan</p> <p>2018-01-01</p> <p>Discharge summaries are a standard communication tool delivering important clinical information from inpatient to ambulatory care. To ensure a high quality, correctness and completeness, the generation process is time consuming. It requires also contributions of multiple persons. This is problematic since the primary care provider needs the information from the discharge summary for continuing the intended treatment. To address this challenge, we developed a concept for exchanging a modular electronic discharge summary. Through a literature review and interviews with multiple stakeholders, we analysed existing processes and derived requirements for an improved communication of the discharge summary. In this paper, we suggest a concept of a modular electronic discharge summary that is exchanged through the electronic patient dossier in CDA CH level 2 documents. Until 2020, all Swiss hospitals are obliged to connect to the electronic patient dossier. Our concept allows to access already completed modules of the discharge summary from the primary care side, before the entire report is entirely finalised. The data is automatically merged with the local patient record on the physician side and prepared for data integration into the practice information system. Our concept offers the opportunity not only to improve the information exchange between hospital and primary care, but it also provides a potential use case and demonstrates a benefit of the electronic patient dossier for primary care providers who are so far not obliged to connect to the patient dossier in Switzerland.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015SPIE.9535E..09D','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015SPIE.9535E..09D"><span>Introducing local property tax for fiscal decentralization and local authority autonomy</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Dimopoulos, Thomas; Labropoulos, Tassos; Hadjimitsis, Diafantos G.</p> <p>2015-06-01</p> <p>Charles Tiebout (1956), in his work "A Pure Theory of Local Expenditures", provides a vision of the workings of the local public sector, acknowledging many similarities to the features of a competitive market, however omitting any references to local taxation. Contrary to other researchers' claim that the Tiebout model and the theory of fiscal decentralization are by no means synonymous, this paper aims to expand Tiebout's theory, by adding the local property tax in the context, introducing a fair, ad valorem property taxation system based on the automated assessment of the value of real estate properties within the boundaries of local authorities. Computer Assisted Mass Appraisal methodology integrated with Remote Sensing technology and GIS analysis is applied to local authorities' property registries and cadastral data, building a spatial relational database and providing data to be statistically processed through Multiple Regression Analysis modeling. The proposed scheme accomplishes economy of scale using CAMA procedures on one hand, but also succeeds in making local authorities self-sufficient through a decentralized, fair, locally calibrated property taxation model, providing rational income administration.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22660741-avoiding-fractional-electrons-subsystem-dft-based-ab-initio-molecular-dynamics-yields-accurate-models-liquid-water-solvated-oh-radical','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22660741-avoiding-fractional-electrons-subsystem-dft-based-ab-initio-molecular-dynamics-yields-accurate-models-liquid-water-solvated-oh-radical"><span>Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Genova, Alessandro, E-mail: alessandro.genova@rutgers.edu; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu; Ceresoli, Davide, E-mail: davide.ceresoli@cnr.it</p> <p>2016-06-21</p> <p>In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange–correlation potentials that aremore » linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH{sup •} radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH{sup •} radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27334152','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27334152"><span>Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele</p> <p>2016-06-21</p> <p>In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange-correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH(•) radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH(•) radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/211734','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/211734"><span>[Electron microscopic study of the An-750 strain of Powassan virus isolated in the Soviet Union].</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Sobolev, S G; Shestopalova, N M; Linev, M B; Rubin, S G</p> <p>1978-01-01</p> <p>Electron microscopic examinations of brains of white mice inoculated with the An 750 strain isolated for the first time from adult mosquitoes and with the prototype LB strain of Powassan virus were carried out. The method of combination of light and electron microscopy used in the study permitted to compare ultrastructural changes in one cell with the results of light microscopy. Sizes of virions and their localizations in the brain cells were determined. Virus particles were found in large and small neurons as well as in glial elements. Subcellular changes in neurons associated with virus multiplication are described. The causes of differences in sizes of virions measured in ultrathin sections are discussed.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_16");'>16</a></li> <li><a href="#" onclick='return showDiv("page_17");'>17</a></li> <li class="active"><span>18</span></li> <li><a href="#" onclick='return showDiv("page_19");'>19</a></li> <li><a href="#" onclick='return showDiv("page_20");'>20</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_18 --> <div id="page_19" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_17");'>17</a></li> <li><a href="#" onclick='return showDiv("page_18");'>18</a></li> <li class="active"><span>19</span></li> <li><a href="#" onclick='return showDiv("page_20");'>20</a></li> <li><a href="#" onclick='return showDiv("page_21");'>21</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="361"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/17655207','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/17655207"><span>Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Mo, Yirong; Song, Lingchun; Lin, Yuchun</p> <p>2007-08-30</p> <p>The block-localized wavefunction (BLW) approach is an ab initio valence bond (VB) method incorporating the efficiency of molecular orbital (MO) theory. It can generate the wavefunction for a resonance structure or diabatic state self-consistently by partitioning the overall electrons and primitive orbitals into several subgroups and expanding each block-localized molecular orbital in only one subspace. Although block-localized molecular orbitals in the same subspace are constrained to be orthogonal (a feature of MO theory), orbitals between different subspaces are generally nonorthogonal (a feature of VB theory). The BLW method is particularly useful in the quantification of the electron delocalization (resonance) effect within a molecule and the charge-transfer effect between molecules. In this paper, we extend the BLW method to the density functional theory (DFT) level and implement the BLW-DFT method to the quantum mechanical software GAMESS. Test applications to the pi conjugation in the planar allyl radical and ions with the basis sets of 6-31G(d), 6-31+G(d), 6-311+G(d,p), and cc-pVTZ show that the basis set dependency is insignificant. In addition, the BLW-DFT method can also be used to elucidate the nature of intermolecular interactions. Examples of pi-cation interactions and solute-solvent interactions will be presented and discussed. By expressing each diabatic state with one BLW, the BLW method can be further used to study chemical reactions and electron-transfer processes whose potential energy surfaces are typically described by two or more diabatic states.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017Chaos..27c3101W','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017Chaos..27c3101W"><span>Hidden hyperchaos and electronic circuit application in a 5D self-exciting homopolar disc dynamo</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Wei, Zhouchao; Moroz, Irene; Sprott, J. C.; Akgul, Akif; Zhang, Wei</p> <p>2017-03-01</p> <p>We report on the finding of hidden hyperchaos in a 5D extension to a known 3D self-exciting homopolar disc dynamo. The hidden hyperchaos is identified through three positive Lyapunov exponents under the condition that the proposed model has just two stable equilibrium states in certain regions of parameter space. The new 5D hyperchaotic self-exciting homopolar disc dynamo has multiple attractors including point attractors, limit cycles, quasi-periodic dynamics, hidden chaos or hyperchaos, as well as coexisting attractors. We use numerical integrations to create the phase plane trajectories, produce bifurcation diagram, and compute Lyapunov exponents to verify the hidden attractors. Because no unstable equilibria exist in two parameter regions, the system has a multistability and six kinds of complex dynamic behaviors. To the best of our knowledge, this feature has not been previously reported in any other high-dimensional system. Moreover, the 5D hyperchaotic system has been simulated using a specially designed electronic circuit and viewed on an oscilloscope, thereby confirming the results of the numerical integrations. Both Matlab and the oscilloscope outputs produce similar phase portraits. Such implementations in real time represent a new type of hidden attractor with important consequences for engineering applications.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/28364747','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/28364747"><span>Hidden hyperchaos and electronic circuit application in a 5D self-exciting homopolar disc dynamo.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Wei, Zhouchao; Moroz, Irene; Sprott, J C; Akgul, Akif; Zhang, Wei</p> <p>2017-03-01</p> <p>We report on the finding of hidden hyperchaos in a 5D extension to a known 3D self-exciting homopolar disc dynamo. The hidden hyperchaos is identified through three positive Lyapunov exponents under the condition that the proposed model has just two stable equilibrium states in certain regions of parameter space. The new 5D hyperchaotic self-exciting homopolar disc dynamo has multiple attractors including point attractors, limit cycles, quasi-periodic dynamics, hidden chaos or hyperchaos, as well as coexisting attractors. We use numerical integrations to create the phase plane trajectories, produce bifurcation diagram, and compute Lyapunov exponents to verify the hidden attractors. Because no unstable equilibria exist in two parameter regions, the system has a multistability and six kinds of complex dynamic behaviors. To the best of our knowledge, this feature has not been previously reported in any other high-dimensional system. Moreover, the 5D hyperchaotic system has been simulated using a specially designed electronic circuit and viewed on an oscilloscope, thereby confirming the results of the numerical integrations. Both Matlab and the oscilloscope outputs produce similar phase portraits. Such implementations in real time represent a new type of hidden attractor with important consequences for engineering applications.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5473948','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5473948"><span>Access to Electronic Personal Health Records Among Patients With Multiple Chronic Conditions: A Secondary Data Analysis</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Falisi, Angela L; Finney Rutten, Lila J; Chou, Wen-Ying Sylvia; Patel, Vaishali; Moser, Richard P; Hesse, Bradford W</p> <p>2017-01-01</p> <p>Background In the United States, national incentives for offering access to electronic personal health records (ePHRs) through electronic means are geared toward creating a culture of patient engagement. One group of patients who stand to benefit from online access to ePHRs is the growing population with multiple chronic conditions (MCC). However, little is known about the current availability and use of ePHRs and patient portals among those managing MCC. Objective The aim was to determine the associations between number of chronic conditions and sociodemographic characteristics and usage of ePHRs, and to assess how the public’s use of ePHRs varies across subpopulations, including those with MCC. Methods This study used data collected from the 2014 Health Information National Trends Survey (HINTS), and assessed differences in use of ePHRs between those with and without MCC (N=3497) using multiple logistic regression techniques. Variables associated with health care systems (insurance status, having a regular provider) and patient-reported self-efficacy were included in the statistical models. Results Those with MCC (n=1555) had significantly higher odds of accessing their records three or more times in the past year compared to those reporting no chronic conditions (n=1050; OR 2.46, 95% CI 1.37-4.45), but the overall percentage of those with MCC using ePHRs remained low (371 of 1529 item respondents, 25.63% weighted). No difference in odds of accessing their records was found between those reporting one chronic condition (n=892) and those reporting none (n=1050; OR 1.02, 95% CI 0.66-1.58). Significant differences in odds of accessing ePHRs were seen between income and age groups (P<.001 and P=.05, respectively), and by whether respondents had a regular provider (P=.03). Conclusions We conclude that ePHRs provide a unique opportunity to enhance MCC patient self-management, but additional effort is needed to ensure that these patients are able to access their ePHRs. An increase in availability of patient access to their ePHRs may provide an opportunity to increase patient engagement and support self-management for all patients and especially those with MCC. PMID:28576755</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/10566476','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/10566476"><span>Construction of a virtual EPR and automated contextual linkage to multiple sources of support information on the Oxford Clinical Intranet.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Kay, J D; Nurse, D</p> <p>1999-01-01</p> <p>We have used internet-standard tools to provide access for clinicians to the components of the electronic patient record held on multiple remote disparate systems. Through the same interface we have provided access to multiple knowledgebases, some written locally and others published elsewhere. We have developed linkage between these two types of information which removes the need for the user to drill down into each knowledgebase to search for relevant information. This approach may help in the implementation of evidence-based practice. The major problems appear to be semantic rather than technological. The intranet was developed at low cost and is now in routine use. This approach appears to be transferable across systems and organisations.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29904953','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29904953"><span>Multiresponsive Graphene-Aerogel-Directed Phase-Change Smart Fibers.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Li, Guangyong; Hong, Guo; Dong, Dapeng; Song, Wenhui; Zhang, Xuetong</p> <p>2018-06-14</p> <p>Wearable devices and systems demand multifunctional units with intelligent and integrative functions. Smart fibers with response to external stimuli, such as electrical, thermal, and photonic signals, etc., as well as offering energy storage/conversion are essential units for wearable electronics, but still remain great challenges. Herein, flexible, strong, and self-cleaning graphene-aerogel composite fibers, with tunable functions of thermal conversion and storage under multistimuli, are fabricated. The fibers made from porous graphene aerogel/organic phase-change materials coated with hydrophobic fluorocarbon resin render a wide range of phase transition temperature and enthalpy (0-186 J g -1 ). The strong and compliant fibers are twisted into yarn and woven into fabrics, showing a self-clean superhydrophobic surface and excellent multiple responsive properties to external stimuli (electron/photon/thermal) together with reversible energy storage and conversion. Such aerogel-directed smart fibers promise for broad applications in the next-generation of wearable systems. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/25552331','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/25552331"><span>Personalized keystroke dynamics for self-powered human--machine interfacing.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Chen, Jun; Zhu, Guang; Yang, Jin; Jing, Qingshen; Bai, Peng; Yang, Weiqing; Qi, Xuewei; Su, Yuanjie; Wang, Zhong Lin</p> <p>2015-01-27</p> <p>The computer keyboard is one of the most common, reliable, accessible, and effective tools used for human--machine interfacing and information exchange. Although keyboards have been used for hundreds of years for advancing human civilization, studying human behavior by keystroke dynamics using smart keyboards remains a great challenge. Here we report a self-powered, non-mechanical-punching keyboard enabled by contact electrification between human fingers and keys, which converts mechanical stimuli applied to the keyboard into local electronic signals without applying an external power. The intelligent keyboard (IKB) can not only sensitively trigger a wireless alarm system once gentle finger tapping occurs but also trace and record typed content by detecting both the dynamic time intervals between and during the inputting of letters and the force used for each typing action. Such features hold promise for its use as a smart security system that can realize detection, alert, recording, and identification. Moreover, the IKB is able to identify personal characteristics from different individuals, assisted by the behavioral biometric of keystroke dynamics. Furthermore, the IKB can effectively harness typing motions for electricity to charge commercial electronics at arbitrary typing speeds greater than 100 characters per min. Given the above features, the IKB can be potentially applied not only to self-powered electronics but also to artificial intelligence, cyber security, and computer or network access control.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015NatSR...517431R','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015NatSR...517431R"><span>Resonances of nanoparticles with poor plasmonic metal tips</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Ringe, Emilie; Desantis, Christopher J.; Collins, Sean M.; Duchamp, Martial; Dunin-Borkowski, Rafal E.; Skrabalak, Sara E.; Midgley, Paul A.</p> <p>2015-11-01</p> <p>The catalytic and optical properties of metal nanoparticles can be combined to create platforms for light-driven chemical energy storage and enhanced in-situ reaction monitoring. However, the heavily damped plasmon resonances of many catalytically active metals (e.g. Pt, Pd) prevent this dual functionality in pure nanostructures. The addition of catalytic metals at the surface of efficient plasmonic particles thus presents a unique opportunity if the resonances can be conserved after coating. Here, nanometer resolution electron-based techniques (electron energy loss, cathodoluminescence, and energy dispersive X-ray spectroscopy) are used to show that Au particles incorporating a catalytically active but heavily damped metal, Pd, sustain multiple size-dependent localized surface plasmon resonances (LSPRs) that are narrow and strongly localized at the Pd-rich tips. The resonances also couple with a dielectric substrate and other nanoparticles, establishing that the full range of plasmonic behavior is observed in these multifunctional nanostructures despite the presence of Pd.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22597740-nature-high-field-charge-transport-reinforced-silicone-dielectrics-experiment-simulation','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22597740-nature-high-field-charge-transport-reinforced-silicone-dielectrics-experiment-simulation"><span>On the nature of high field charge transport in reinforced silicone dielectrics: Experiment and simulation</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Huang, Yanhui, E-mail: huangy12@rpi.edu; Schadler, Linda S.</p> <p></p> <p>The high field charge injection and transport properties in reinforced silicone dielectrics were investigated by measuring the time-dependent space charge distribution and the current under dc conditions up to the breakdown field and were compared with the properties of other dielectric polymers. It is argued that the energy and spatial distribution of localized electronic states are crucial in determining these properties for polymer dielectrics. Tunneling to localized states likely dominates the charge injection process. A transient transport regime arises due to the relaxation of charge carriers into deep traps at the energy band tails and is successfully verified by amore » Monte Carlo simulation using the multiple-hopping model. The charge carrier mobility is found to be highly heterogeneous due to the non-uniform trapping. The slow moving electron packet exhibits a negative field dependent drift velocity possibly due to the spatial disorder of traps.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2003APS..MARP25006H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2003APS..MARP25006H"><span>Exchange and Correlation Effects in a Double Barrier Quantum Well</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Hasbun, J. E.</p> <p>2003-03-01</p> <p>Studies of electronic properties in double barrier resonant tunneling systems usually involve the solution of the BenDaniel-Duke equation (BDK) in the presence of an applied voltage. Electron interactions are included by means of the Hartree term and the wavefunction is self-consistently obtained by coupling the BDK with the Poisson equation. In this work, we go beyond the Hartree approximation by including exchange and correlation effects (v_xc) through the local density functional theory. The analytically parametrized v_xc of Hedin and Lunqvist footnote[1]L. Hedin and B. I. Lundqvist, J. Phys C: Solid. St. Phys. 4, 2064(1971) is employed. While the calculation of v_xc involves extra self-consistency conditions, it is shown that the inclusion of exchange and correlation effects may be important in the electronic characteristics of these devices. For our earlier model footnote[2]J. E. Hasbun, APS Bull. 47, 914(2002) the v_xc potential is comparable to the Hartree electron term at low electric field values, but less so for much higher field. The v_xc employed here ^2 is not appreciably different from the more sophisticated one of Perdew and Zunger footnote[3]J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048(1981). JH wishes to thank Mei-Yin Chou for helpful discussions</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/19887329','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/19887329"><span>Enhancing battery efficiency for pervasive health-monitoring systems based on electronic textiles.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Zheng, Nenggan; Wu, Zhaohui; Lin, Man; Yang, Laurence Tianruo</p> <p>2010-03-01</p> <p>Electronic textiles are regarded as one of the most important computation platforms for future computer-assisted health-monitoring applications. In these novel systems, multiple batteries are used in order to prolong their operational lifetime, which is a significant metric for system usability. However, due to the nonlinear features of batteries, computing systems with multiple batteries cannot achieve the same battery efficiency as those powered by a monolithic battery of equal capacity. In this paper, we propose an algorithm aiming to maximize battery efficiency globally for the computer-assisted health-care systems with multiple batteries. Based on an accurate analytical battery model, the concept of weighted battery fatigue degree is introduced and the novel battery-scheduling algorithm called predicted weighted fatigue degree least first (PWFDLF) is developed. Besides, we also discuss our attempts during search PWFDLF: a weighted round-robin (WRR) and a greedy algorithm achieving highest local battery efficiency, which reduces to the sequential discharging policy. Evaluation results show that a considerable improvement in battery efficiency can be obtained by PWFDLF under various battery configurations and current profiles compared to conventional sequential and WRR discharging policies.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/19727932','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/19727932"><span>How to support forest management in a world of change: results of some regional studies.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Fürst, C; Lorz, C; Vacik, H; Potocic, N; Makeschin, F</p> <p>2010-12-01</p> <p>This article presents results of several studies in Middle, Eastern and Southeastern Europe on needs and application areas, desirable attributes and marketing potentials of forest management support tools. By comparing present and future application areas, a trend from sectoral planning towards landscape planning and integration of multiple stakeholder needs is emerging. In terms of conflicts, where management support tools might provide benefit, no clear tendencies were found, neither on local nor on regional level. In contrast, on national and European levels, support of the implementation of laws, directives, and regulations was found to be of highest importance. Following the user-requirements analysis, electronic tools supporting communication are preferred against paper-based instruments. The users identified most important attributes of optimized management support tools: (i) a broad accessibility for all users at any time should be guaranteed, (ii) the possibility to integrate iteratively experiences from case studies and from regional experts into the knowledge base (learning system) should be given, and (iii) a self-explanatory user interface is demanded, which is also suitable for users rather inexperienced with electronic tools. However, a market potential analysis revealed that the willingness to pay for management tools is very limited, although the participants specified realistic ranges of maximal amounts of money, which would be invested if the products were suitable and payment inevitable. To bridge the discrepancy between unwillingness to pay and the need to use management support tools, optimized financing or cooperation models between practice and science must be found.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/servlets/purl/787905','SCIGOV-STC'); return false;" href="https://www.osti.gov/servlets/purl/787905"><span></span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>S. Brunner; E. Valeo</p> <p></p> <p>Simulations of electron transport are carried out by solving the Fokker-Planck equation in the diffusive approximation. The system of a single laser hot spot, with open boundary conditions, is systematically studied by performing a scan over a wide range of the two relevant parameters: (1) Ratio of the stopping length over the width of the hot spot. (2) Relative importance of the heating through inverse Bremsstrahlung compared to the thermalization through self-collisions. As for uniform illumination [J.P. Matte et al., Plasma Phys. Controlled Fusion 30 (1988) 1665], the bulk of the velocity distribution functions (VDFs) present a super-Gaussian dependence. However,more » as a result of spatial transport, the tails are observed to be well represented by a Maxwellian. A similar dependence of the distributions is also found for multiple hot spot systems. For its relevance with respect to stimulated Raman scattering, the linear Landau damping of the electron plasma wave is estimated for such VD Fs. Finally, the nonlinear Fokker-Planck simulations of the single laser hot spot system are also compared to the results obtained with the linear non-local hydrodynamic approach [A.V. Brantov et al., Phys. Plasmas 5 (1998) 2742], thus providing a quantitative limit to the latter method: The hydrodynamic approach presents more than 10% inaccuracy in the presence of temperature variations of the order delta T/T greater than or equal to 1%, and similar levels of deformation of the Gaussian shape of the Maxwellian background.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2010EnMan..46..941F','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2010EnMan..46..941F"><span>How to Support Forest Management in a World of Change: Results of Some Regional Studies</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Fürst, C.; Lorz, C.; Vacik, H.; Potocic, N.; Makeschin, F.</p> <p>2010-12-01</p> <p>This article presents results of several studies in Middle, Eastern and Southeastern Europe on needs and application areas, desirable attributes and marketing potentials of forest management support tools. By comparing present and future application areas, a trend from sectoral planning towards landscape planning and integration of multiple stakeholder needs is emerging. In terms of conflicts, where management support tools might provide benefit, no clear tendencies were found, neither on local nor on regional level. In contrast, on national and European levels, support of the implementation of laws, directives, and regulations was found to be of highest importance. Following the user-requirements analysis, electronic tools supporting communication are preferred against paper-based instruments. The users identified most important attributes of optimized management support tools: (i) a broad accessibility for all users at any time should be guaranteed, (ii) the possibility to integrate iteratively experiences from case studies and from regional experts into the knowledge base (learning system) should be given, and (iii) a self-explanatory user interface is demanded, which is also suitable for users rather inexperienced with electronic tools. However, a market potential analysis revealed that the willingness to pay for management tools is very limited, although the participants specified realistic ranges of maximal amounts of money, which would be invested if the products were suitable and payment inevitable. To bridge the discrepancy between unwillingness to pay and the need to use management support tools, optimized financing or cooperation models between practice and science must be found.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1997APS..GECDMP505C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1997APS..GECDMP505C"><span>High Pressure Microwave Powered UV Light Sources</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Cekic, M.; Frank, J. D.; Popovic, S.; Wood, C. H.</p> <p>1997-10-01</p> <p>Industrial microwave powered (*electrodeless*) light sources have been limited to quiescent pressures of 300 Torr of buffer gas and metal- halide fills. Recently developed multi-atmospheric electronegative bu lb fills (noble gas-halide excimers, metal halide) require electric field s for ionization that are often large multiples of the breakdown voltage for air. For these fills an auxiliary ignition system is necessary. The most successful scheme utilizes a high voltage pulse power supply and a novel field emission source. Acting together they create localized condition of pressure reduction and high free electron density. This allows the normal microwave fields to drive this small region into avalanche, ignite the bulb, and heat the plasma to it's operating poin t Standard diagnostic techniques of high density discharges are inapplicable to the excimer bulbs, because of the ionic molecular exci ted state structure and absence of self-absorption. The method for temperature determination is based on the equilibrium population of certain vibrational levels of excimer ionic excited states. Electron d ensity was determined from the measurements of Stark profiles of H_β radiation from a small amount of hydrogen mixed with noble gas and halogens. At the present time, high pressure (Te 0.5eV, ne 3 x 10^17 cm-3) production bulbs produce over 900W of radiation in a 30nm band, centered at 30nm. Similarly, these prototypes when loaded with metal-halide bulb fills produce 1 kW of radiation in 30nm wide bands, centered about the wavelength of interest.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26769120','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26769120"><span>Electronic self-monitoring of mood using IT platforms in adult patients with bipolar disorder: A systematic review of the validity and evidence.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Faurholt-Jepsen, Maria; Munkholm, Klaus; Frost, Mads; Bardram, Jakob E; Kessing, Lars Vedel</p> <p>2016-01-15</p> <p>Various paper-based mood charting instruments are used in the monitoring of symptoms in bipolar disorder. During recent years an increasing number of electronic self-monitoring tools have been developed. The objectives of this systematic review were 1) to evaluate the validity of electronic self-monitoring tools as a method of evaluating mood compared to clinical rating scales for depression and mania and 2) to investigate the effect of electronic self-monitoring tools on clinically relevant outcomes in bipolar disorder. A systematic review of the scientific literature, reported according to the Preferred Reporting items for Systematic Reviews and Meta-Analysis (PRISMA) guidelines was conducted. MEDLINE, Embase, PsycINFO and The Cochrane Library were searched and supplemented by hand search of reference lists. Databases were searched for 1) studies on electronic self-monitoring tools in patients with bipolar disorder reporting on validity of electronically self-reported mood ratings compared to clinical rating scales for depression and mania and 2) randomized controlled trials (RCT) evaluating electronic mood self-monitoring tools in patients with bipolar disorder. A total of 13 published articles were included. Seven articles were RCTs and six were longitudinal studies. Electronic self-monitoring of mood was considered valid compared to clinical rating scales for depression in six out of six studies, and in two out of seven studies compared to clinical rating scales for mania. The included RCTs primarily investigated the effect of heterogeneous electronically delivered interventions; none of the RCTs investigated the sole effect of electronic mood self-monitoring tools. Methodological issues with risk of bias at different levels limited the evidence in the majority of studies. Electronic self-monitoring of mood in depression appears to be a valid measure of mood in contrast to self-monitoring of mood in mania. There are yet few studies on the effect of electronic self-monitoring of mood in bipolar disorder. The evidence of electronic self-monitoring is limited by methodological issues and by a lack of RCTs. Although the idea of electronic self-monitoring of mood seems appealing, studies using rigorous methodology investigating the beneficial as well as possible harmful effects of electronic self-monitoring are needed.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2013PhRvB..87x1101L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2013PhRvB..87x1101L"><span>Formation of orbital-selective electron states in LaTiO3/SrTiO3 superlattices</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Lechermann, Frank; Boehnke, Lewin; Grieger, Daniel</p> <p>2013-06-01</p> <p>The interface electronic structure of correlated LaTiO3/SrTiO3 superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory with dynamical mean-field theory. Utilizing a pseudopotential technique together with a continuous-time quantum Monte Carlo approach, the resulting complex multiorbital electronic states are addressed in a coherent fashion beyond static mean field. General structural relaxations are taken into account on the LDA level and cooperate with the driving forces from strong electronic correlations. This alliance leads to a Ti(3dxy) dominated low-energy quasiparticle peak and a lower Hubbard band in line with photoemission studies. Furthermore correlation effects close to the band-insulating bulk SrTiO3 limit as well as the Mott-insulating bulk LaTiO3 limit are studied via realistic single-layer embeddings.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018JPhD...51o5101W','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018JPhD...51o5101W"><span>Formation of nanograting in fused silica by temporally delayed femtosecond double-pulse irradiation</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Wang, Haodong; Song, Juan; Li, Qin; Zeng, Xianglong; Dai, Ye</p> <p>2018-04-01</p> <p>A 1 kHz femtosecond double-pulse sequence irradiation is used to study the temporal evolution of nanograting in fused silica by controlling the delay times and polarization combinations of two independent beams from a Mach–Zehnder interferometer. A lateral laser-scan experiment with speed at 5 µm s‑1 and each pulse energy of 1 µJ is firstly performed with the delay time from sub-picosecond to 10 ps, and then the written nanostructures are systematically studied under a cross-polarized microscope because the intensity of birefringence signal nearly corresponds to optical retardance and development level of the induced nanograting. The trend shows that the induced nanogratings can continue developing with a decrease of delay time in the case of the linear polarization pulse arriving before. In another vertical laser-scan experiment at the same speed and pulse energy, the morphologies of nanogratings embedded in the lines are characterized by scanning electron microscope after mechanical polishing and chemical etching. The self-organized patterns have a commonly spatial period of 200–300 nm and the orientation is always perpendicular to the polarization of the first laser pulse, and the second pulse in each sequence seems to promote the as-formed nanograting developing further even if the polarized direction is different from the previous pulse. These new findings verify again that a localized memory effect can make positive feedback to reinforce the patterned nanostripes. In that process, the impact ionization from the seed electrons left by the first pulse excitation and the photoionization of self-trapped excitons with lower ionization threshold results in an increase of the re-excited carriers during the second pulse irradiation and the subsequent development of the as-formed nanograting. Our result provides further proofs for understanding the physical mechanism of nanograting strongly connection with the interplay on multiple ionization channels.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1341518-insights-ionic-transport-structural-changes-magnetite-during-multiple-electron-transfer-reactions','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1341518-insights-ionic-transport-structural-changes-magnetite-during-multiple-electron-transfer-reactions"><span>Insights into ionic transport and structural changes in magnetite during multiple-electron transfer reactions</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Zhang, Wei; Bock, David C.; Pelliccione, Christopher J.; ...</p> <p>2016-03-08</p> <p>Metal oxides, such as Fe 3O 4, hold promise for future battery applications due to their abundance, low cost, and opportunity for high lithium storage capacity. In order to better understand the mechanisms of multiple-electron transfer reactions leading to high capacity in Fe 3O 4, a comprehensive investigation on local ionic transport and ordering is made by probing site occupancies of anions (O 2–) and cations (Li +, Fe 3+/Fe 2+) using multiple synchrotron X-ray and electron-beam techniques, in combination with ab-initio calculations. Results from this study provide the first experimental evidence that the cubic-close-packed (ccp) O-anion array in Femore » 3O 4 is sustained throughout the lithiation and delithiation processes, thereby enabling multiple lithium intercalation and conversion reactions. Cation displacement/reordering occurs within the ccp O-anion framework, which leads to a series of phase transformations, starting from the inverse spinel phase and turning into intermediate rock-salt-like phases (Li xFe 3O 4; 0 < x < 2), then into a cation-segregated phase (Li 2O•FeO), and finally converting into metallic Fe and Li 2O. Subsequent delithiation and lithiation processes involve interconversion between metallic Fe and FeO-like phases. Lastly, these results may offer new insights into the structure-determined ionic transport and electrochemical reactions in metal oxides, and those of other compounds sharing a ccp anion framework, reminiscent of magnetite.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=2991207','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=2991207"><span>FRET detection of Octamer-4 on a protein nanoarray made by size-dependent self-assembly</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Tran, Phat L.; Gamboa, Jessica R.; You, David J.</p> <p>2010-01-01</p> <p>An alternative approach for fabricating a protein array at nanoscale is suggested with a capability of characterization and/or localization of multiple components on a nanoarray. Fluorescent micro- and nanobeads each conjugated with different antibodies are assembled by size-dependent self-assembly (SDSA) onto nanometer wells that were created on a polymethyl methacrylate (PMMA) substrate by electron beam lithography (EBL). Antibody-conjugated beads of different diameters are added serially and electrostatically attached to corresponding wells through electrostatic attraction between the charged beads (confirmed by zeta potential analysis) and exposed p-doped silicon substrate underneath the PMMA layer. This SDSA method is enhanced by vibrated-wire-guide manipulation of droplets on the PMMA surface containing nanometer wells. Saturation rates of antibody-conjugated beads to the nanometer patterns are up to 97% under one component and 58–70% under two components nanoarrays. High-density arrays (up to 40,000 wells) could be fabricated, which can also be multi-component. Target detection utilizes fluorescence resonance energy transfer (FRET) from fluorescent beads to fluorescent-tagged secondary antibodies to Octamer-4 (Oct4), which eliminates the need for multiple steps of rinsing. The 100 nm green beads are covalently conjugated with anti-Oct4 to capture Oct4 peptides (39 kDa); where the secondary anti-Oct4 and F(ab)2 fragment of anti-gIgG tagged with phycoerythrin are then added to function as an indicator of Oct4 detection. FRET signals are detected through confocal microscopes, and further confirmed by Fluorolog3 spectrofluorometer. The success rates of detecting Oct4 are 32% and 14% of the beads in right place under one and two component nanoarrays, respectively. Ratiometric FRET is used to quantify the amount of Oct4 peptides per each bead, which is estimated about 2 molecules per bead. PMID:20652550</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_17");'>17</a></li> <li><a href="#" onclick='return showDiv("page_18");'>18</a></li> <li class="active"><span>19</span></li> <li><a href="#" onclick='return showDiv("page_20");'>20</a></li> <li><a href="#" onclick='return showDiv("page_21");'>21</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_19 --> <div id="page_20" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_18");'>18</a></li> <li><a href="#" onclick='return showDiv("page_19");'>19</a></li> <li class="active"><span>20</span></li> <li><a href="#" onclick='return showDiv("page_21");'>21</a></li> <li><a href="#" onclick='return showDiv("page_22");'>22</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="381"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://hdl.handle.net/2060/20120016253','NASA-TRS'); return false;" href="http://hdl.handle.net/2060/20120016253"><span>Low-Power Architecture for an Optical Life Gas Analyzer</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Pilgrim, Jeffrey; Vakhtin, Andrei</p> <p>2012-01-01</p> <p>Analog and digital electronic control architecture has been combined with an operating methodology for an optical trace gas sensor platform that allows very low power consumption while providing four independent gas measurements in essentially real time, as well as a user interface and digital data storage and output. The implemented design eliminates the cross-talk between the measurement channels while maximizing the sensitivity, selectivity, and dynamic range for each measured gas. The combination provides for battery operation on a simple camcorder battery for as long as eight hours. The custom, compact, rugged, self-contained design specifically targets applications of optical major constituent and trace gas detection for multiple gases using multiple lasers and photodetectors in an integrated package.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29046278','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29046278"><span>Incidence, clinical management, and mortality risk following self harm among children and adolescents: cohort study in primary care.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Morgan, Catharine; Webb, Roger T; Carr, Matthew J; Kontopantelis, Evangelos; Green, Jonathan; Chew-Graham, Carolyn A; Kapur, Nav; Ashcroft, Darren M</p> <p>2017-10-18</p> <p>Objectives To examine temporal trends in sex and age specific incidence of self harm in children and adolescents, clinical management patterns, and risk of cause specific mortality following an index self harm episode at a young age. Design Population based cohort study. Setting UK Clinical Practice Research Datalink-electronic health records from 647 general practices, with practice level deprivation measured ecologically using the index of multiple deprivation. Patients from eligible English practices were linked to hospital episode statistics (HES) and Office for National Statistics (ONS) mortality records. Participants For the descriptive analytical phases we examined data pertaining to 16 912 patients aged 10-19 who harmed themselves during 2001-14. For analysis of cause specific mortality following self harm, 8638 patients eligible for HES and ONS linkage were matched by age, sex, and general practice with up to 20 unaffected children and adolescents (n=170 274). Main outcome measures In the first phase, temporal trends in sex and age specific annual incidence were examined. In the second phase, clinical management was assessed according to the likelihood of referral to mental health services and psychotropic drug prescribing. In the third phase, relative risks of all cause mortality, unnatural death (including suicide and accidental death), and fatal acute alcohol or drug poisoning were estimated as hazard ratios derived from stratified Cox proportional hazards models for the self harm cohort versus the matched unaffected comparison cohort. Results The annual incidence of self harm was observed to increase in girls (37.4 per 10 000) compared with boys (12.3 per 10 000), and a sharp 68% increase occurred among girls aged 13-16, from 45.9 per 10 000 in 2011 to 77.0 per 10 000 in 2014. Referrals within 12 months of the index self harm episode were 23% less likely for young patients registered at the most socially deprived practices, even though incidences were considerably higher in these localities. Children and adolescents who harmed themselves were approximately nine times more likely to die unnaturally during follow-up, with especially noticeable increases in risks of suicide (deprivation adjusted hazard ratio 17.5, 95% confidence interval 7.6 to 40.5) and fatal acute alcohol or drug poisoning (34.3, 10.2 to 115.7). Conclusions Gaining a better understanding of the mechanisms responsible for the recent apparent increase in the incidence of self harm among early-mid teenage girls, and coordinated initiatives to tackle health inequalities in the provision of services to distressed children and adolescents, represent urgent priorities for multiple public agencies. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2000JGR...10522943P','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2000JGR...10522943P"><span>Variation of mesospheric ozone during the highly relativistic electron event in May 1992 as measured by the High Resolution Doppler Imager instrument on UARS</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Pesnell, W. Dean; Goldberg, Richard A.; Jackman, Charles H.; Chenette, D. L.; Gaines, E. E.</p> <p>2000-10-01</p> <p>Highly relativistic electron precipitation events (HREs) include long-lived enhancements of the flux of electrons with E>1MeV into the Earth's atmosphere. HREs also contain increased fluxes of electrons with energies above 100 keV that have been predicted to cause large depletions of mesospheric ozone. For some of the measured instantaneous values of the electron fluxes during the HRE of May 1992, relative depletions greater than 22% were predicted to occur between altitudes of 55 and 80 km, where HOx reactions cause local minima in both the ozone number density and mixing ratio altitude profiles. These ozone depletions should follow the horizontal distribution of the electron precipitation, having a distinct boundary equatorward of the L=3 magnetic shell. To search for these effects, we have analyzed ozone data from the High Resolution Doppler Imager (HRDI) instrument on UARS. Owing to the multiple, off-track viewing angles of HRDI, observations in the region affected by the electrons are taken at similar local solar times before, during, and after the electron flux increase. Our analysis limits the relative ozone depletion to values <10% during the very intense May 1992 HRE. We do observe decreases in the ozone mixing ratio at several points in the diurnal cycle that may be associated with the transport of water vapor into the mesosphere during May 1992. This masking of the precipitating electron effects by the seasonal variations in water vapor can complicate the detection of those effects.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2013JChPh.138x4106T','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2013JChPh.138x4106T"><span>A unifying model for non-adiabatic coupling at metallic surfaces beyond the local harmonic approximation: From vibrational relaxation to scanning tunneling microscopy</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Tremblay, Jean Christophe</p> <p>2013-06-01</p> <p>A model for treating excitation and relaxation of adsorbates at metallic surfaces induced by non-adiabatic coupling is developed. The derivation is based on the concept of resonant electron transfer, where the adsorbate serves as a molecular bridge for the inelastic transition between an electron source and a sink. In this picture, energy relaxation and scanning tunneling microscopy (STM) at metallic surfaces are treated on an equal footing as a quasi-thermal process. The model goes beyond the local harmonic approximation and allows for an unbiased description of floppy systems with multiple potential wells. Further, the limitation of the product ansatz for the vibronic wave function to include the position-dependence of the non-adiabatic couplings is avoided by explicitly enforcing detailed balance. The theory is applied to the excitation of hydrogen on palladium, which has multiple local potential minima connected by low energy barriers. The main aspects investigated are the lifetimes of adsorbate vibrations in different adsorption sites, as well as the dependence of the excitation, response, and transfer rates on an applied potential bias. The excitation and relaxation simulations reveal intricate population dynamics that depart significantly from the simplistic tunneling model in a truncated harmonic potential. In particular, the population decay from an initially occupied local minimum induced by the contact with an STM tip is found to be better described by a double exponential. The two rates are interpreted as a response to the system perturbation and a transfer rate following the perturbation. The transfer rate is found to obey a power law, as was the case in previous experimental and theoretical work.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017APS..MARL37004F','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017APS..MARL37004F"><span>Conductivity and local structure in LaNiO3</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Fowlie, Jennifer; Gibert, Marta; Tieri, Giulio; Gloter, Alexandre; à+/-Iguez, Jorge; Filippetti, Alessio; Catalano, Sara; Gariglio, Stefano; StéPhan, Odile; Triscone, Jean-Marc</p> <p></p> <p>In this study we approach the thickness-dependence of the properties of LaNiO3 films along multiple, complementary avenues: sophisticated ab initio calculations, scanning transmission electron microscopy and electronic transport. Specifically, we find an unexpected maximum in conductivity in films of thickness 6 - 10 unit cells (3 nm) for several series of LaNiO3 films. Ab initio transport based on the detailed crystal structure also reveals a maximum in conductivity at the same thickness. In agreement with the structure obtained from scanning transmission electron microscopy (STEM), our simulated structures reveal that the substrate- and surface-induced distortions lead to three types of local structure (heterointerface, interior-layer, surface). Based on this observation, a 3-element parallel conductor model neatly reproduces the trend of conductivity with thickness. This study addresses the question of how structural distortions at the atomic scale evolve in a thin film under the influence of the substrate and the surface. This topic is key to the understanding of the physics of heterostructures and the design of functional oxides.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22678884-ferromagnetic-bond-li-sub-cluster-alternative-approach-terms-effective-ferromagnetic-sites','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22678884-ferromagnetic-bond-li-sub-cluster-alternative-approach-terms-effective-ferromagnetic-sites"><span>Ferromagnetic bond of Li{sub 10} cluster: An alternative approach in terms of effective ferromagnetic sites</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Donoso, Roberto; Fuentealba, Patricio, E-mail: pfuentea@hotmail.es, E-mail: cardena@macul.ciencias.uchile.cl; Cárdenas, Carlos, E-mail: pfuentea@hotmail.es, E-mail: cardena@macul.ciencias.uchile.cl</p> <p></p> <p>In this work, a model to explain the unusual stability of atomic lithium clusters in their highest spin multiplicity is presented and used to describe the ferromagnetic bonding of high-spin Li{sub 10} and Li{sub 8} clusters. The model associates the (lack of-)fitness of Heisenberg Hamiltonian with the degree of (de-)localization of the valence electrons in the cluster. It is shown that a regular Heisenberg Hamiltonian with four coupling constants cannot fully explain the energy of the different spin states. However, a more simple model in which electrons are located not at the position of the nuclei but at the positionmore » of the attractors of the electron localization function succeeds in explaining the energy spectrum and, at the same time, explains the ferromagnetic bond found by Shaik using arguments of valence bond theory. In this way, two different points of view, one more often used in physics, the Heisenberg model, and the other in chemistry, valence bond, come to the same answer to explain those atypical bonds.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22416042-canonical-ensemble-state-averaged-complete-active-space-self-consistent-field-sa-casscf-strategy-problems-more-diabatic-than-adiabatic-states-charge-bond-resonance-monomethine-cyanines','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22416042-canonical-ensemble-state-averaged-complete-active-space-self-consistent-field-sa-casscf-strategy-problems-more-diabatic-than-adiabatic-states-charge-bond-resonance-monomethine-cyanines"><span>Canonical-ensemble state-averaged complete active space self-consistent field (SA-CASSCF) strategy for problems with more diabatic than adiabatic states: Charge-bond resonance in monomethine cyanines</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Olsen, Seth, E-mail: seth.olsen@uq.edu.au</p> <p>2015-01-28</p> <p>This paper reviews basic results from a theory of the a priori classical probabilities (weights) in state-averaged complete active space self-consistent field (SA-CASSCF) models. It addresses how the classical probabilities limit the invariance of the self-consistency condition to transformations of the complete active space configuration interaction (CAS-CI) problem. Such transformations are of interest for choosing representations of the SA-CASSCF solution that are diabatic with respect to some interaction. I achieve the known result that a SA-CASSCF can be self-consistently transformed only within degenerate subspaces of the CAS-CI ensemble density matrix. For uniformly distributed (“microcanonical”) SA-CASSCF ensembles, self-consistency is invariant tomore » any unitary CAS-CI transformation that acts locally on the ensemble support. Most SA-CASSCF applications in current literature are microcanonical. A problem with microcanonical SA-CASSCF models for problems with “more diabatic than adiabatic” states is described. The problem is that not all diabatic energies and couplings are self-consistently resolvable. A canonical-ensemble SA-CASSCF strategy is proposed to solve the problem. For canonical-ensemble SA-CASSCF, the equilibrated ensemble is a Boltzmann density matrix parametrized by its own CAS-CI Hamiltonian and a Lagrange multiplier acting as an inverse “temperature,” unrelated to the physical temperature. Like the convergence criterion for microcanonical-ensemble SA-CASSCF, the equilibration condition for canonical-ensemble SA-CASSCF is invariant to transformations that act locally on the ensemble CAS-CI density matrix. The advantage of a canonical-ensemble description is that more adiabatic states can be included in the support of the ensemble without running into convergence problems. The constraint on the dimensionality of the problem is relieved by the introduction of an energy constraint. The method is illustrated with a complete active space valence-bond (CASVB) analysis of the charge/bond resonance electronic structure of a monomethine cyanine: Michler’s hydrol blue. The diabatic CASVB representation is shown to vary weakly for “temperatures” corresponding to visible photon energies. Canonical-ensemble SA-CASSCF enables the resolution of energies and couplings for all covalent and ionic CASVB structures contributing to the SA-CASSCF ensemble. The CASVB solution describes resonance of charge- and bond-localized electronic structures interacting via bridge resonance superexchange. The resonance couplings can be separated into channels associated with either covalent charge delocalization or chemical bonding interactions, with the latter significantly stronger than the former.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/25637978','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/25637978"><span>Canonical-ensemble state-averaged complete active space self-consistent field (SA-CASSCF) strategy for problems with more diabatic than adiabatic states: charge-bond resonance in monomethine cyanines.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Olsen, Seth</p> <p>2015-01-28</p> <p>This paper reviews basic results from a theory of the a priori classical probabilities (weights) in state-averaged complete active space self-consistent field (SA-CASSCF) models. It addresses how the classical probabilities limit the invariance of the self-consistency condition to transformations of the complete active space configuration interaction (CAS-CI) problem. Such transformations are of interest for choosing representations of the SA-CASSCF solution that are diabatic with respect to some interaction. I achieve the known result that a SA-CASSCF can be self-consistently transformed only within degenerate subspaces of the CAS-CI ensemble density matrix. For uniformly distributed ("microcanonical") SA-CASSCF ensembles, self-consistency is invariant to any unitary CAS-CI transformation that acts locally on the ensemble support. Most SA-CASSCF applications in current literature are microcanonical. A problem with microcanonical SA-CASSCF models for problems with "more diabatic than adiabatic" states is described. The problem is that not all diabatic energies and couplings are self-consistently resolvable. A canonical-ensemble SA-CASSCF strategy is proposed to solve the problem. For canonical-ensemble SA-CASSCF, the equilibrated ensemble is a Boltzmann density matrix parametrized by its own CAS-CI Hamiltonian and a Lagrange multiplier acting as an inverse "temperature," unrelated to the physical temperature. Like the convergence criterion for microcanonical-ensemble SA-CASSCF, the equilibration condition for canonical-ensemble SA-CASSCF is invariant to transformations that act locally on the ensemble CAS-CI density matrix. The advantage of a canonical-ensemble description is that more adiabatic states can be included in the support of the ensemble without running into convergence problems. The constraint on the dimensionality of the problem is relieved by the introduction of an energy constraint. The method is illustrated with a complete active space valence-bond (CASVB) analysis of the charge/bond resonance electronic structure of a monomethine cyanine: Michler's hydrol blue. The diabatic CASVB representation is shown to vary weakly for "temperatures" corresponding to visible photon energies. Canonical-ensemble SA-CASSCF enables the resolution of energies and couplings for all covalent and ionic CASVB structures contributing to the SA-CASSCF ensemble. The CASVB solution describes resonance of charge- and bond-localized electronic structures interacting via bridge resonance superexchange. The resonance couplings can be separated into channels associated with either covalent charge delocalization or chemical bonding interactions, with the latter significantly stronger than the former.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017MNRAS.471.4856F','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017MNRAS.471.4856F"><span>Particle acceleration model for the broad-band baseline spectrum of the Crab nebula</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Fraschetti, F.; Pohl, M.</p> <p>2017-11-01</p> <p>We develop a simple one-zone model of the steady-state Crab nebula spectrum encompassing both the radio/soft X-ray and the GeV/multi-TeV observations. By solving the transport equation for GeV-TeV electrons injected at the wind termination shock as a log-parabola momentum distribution and evolved via energy losses, we determine analytically the resulting differential energy spectrum of photons. We find an impressive agreement with the observed spectrum of synchrotron emission, and the synchrotron self-Compton component reproduces the previously unexplained broad 200-GeV peak that matches the Fermi/Large Area Telescope (LAT) data beyond 1 GeV with the Major Atmospheric Gamma Imaging Cherenkov (MAGIC) data. We determine the parameters of the single log-parabola electron injection distribution, in contrast with multiple broken power-law electron spectra proposed in the literature. The resulting photon differential spectrum provides a natural interpretation of the deviation from power law customarily fitted with empirical multiple broken power laws. Our model can be applied to the radio-to-multi-TeV spectrum of a variety of astrophysical outflows, including pulsar wind nebulae and supernova remnants, as well as to interplanetary shocks.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29072455','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29072455"><span>Self-Assembly of a Strong Polyhedral Oligomeric Silsesquioxane Core-Based Aspartate Derivative Dendrimer Supramolecular Gelator in Different Polarity Solvents.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>He, Huiwen; Chen, Si; Tong, Xiaoqian; An, Zhihang; Ma, Meng; Wang, Xiaosong; Wang, Xu</p> <p>2017-11-21</p> <p>Aromatic groups are introduced into the end peripherals of polyhedral oligomeric silsesquioxane (POSS) core-based organic/inorganic hybrid supramolecules to get a novel dendrimer gelator POSS-Z-Asp(OBzl) (POSS-ASP), which have eight aspartate derivative arms to make full use of strong π-π stacking forces to get strong supramolecular gels in addition to multiple hydrogen bindings and van der Waals interactions. POSS-ASP can self-assemble into three-dimensional nanoscale gel networks to provide hybrid physical gels especially with strong mechanical properties and fast-recovery behaviors. Two totally different morphologies of the connected spherical particle structures and banded ultralong fibers are observed owing to the polarity of solvents confirmed by the scanning electron microscopy, polarized optical microscopy, and transmission electron microscopy techniques, expecting the existing various self-assembly models and illustrating the peripherals of the dendrimer and the polarity of solvents having huge influences in the supramolecular self-assembly mechanism. What is more, the thermal stability, rheological properties, and network architecture information have also been investigated via tube-inversion, rotational rheometer, and powder X-ray diffraction methods, the results of which confirm the two different gel formation mechanisms that make POSS-ASP to exhibit two totally different thermal and mechanical properties. Such a study reports a new gelation system in organic or organic/aqueous mixed solvents, which can be helpful for investigating the relationship of dendritic supramolecular gelation and different polarity solvents during the supramolecular self-assembly process of gelators.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015JChPh.143d4114B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015JChPh.143d4114B"><span>A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Bauer, Thilo; Jäger, Christof M.; Jordan, Meredith J. T.; Clark, Timothy</p> <p>2015-07-01</p> <p>We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4365387','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4365387"><span>Self-generated Local Heating Induced Nanojoining for Room Temperature Pressureless Flexible Electronic Packaging</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Peng, Peng; Hu, Anming; Gerlich, Adrian P.; Liu, Yangai; Zhou, Y. Norman</p> <p>2015-01-01</p> <p>Metallic bonding at an interface is determined by the application of heat and/or pressure. The means by which these are applied are the most critical for joining nanoscale structures. The present study considers the feasibility of room-temperature pressureless joining of copper wires using water-based silver nanowire paste. A novel mechanism of self-generated local heating within the silver nanowire paste and copper substrate system promotes the joining of silver-to-silver and silver-to-copper without any external energy input. The localized heat energy was delivered in-situ to the interfaces to promote atomic diffusion and metallic bond formation with the bulk component temperature stays near room-temperature. This local heating effect has been detected experimentally and confirmed by calculation. The joints formed at room-temperature without pressure achieve a tensile strength of 5.7 MPa and exhibit ultra-low resistivity in the range of 101.3 nOhm·m. The good conductivity of the joint is attributed to the removal of organic compounds in the paste and metallic bonding of silver-to-copper and silver-to-silver. The water-based silver nanowire paste filler material is successfully applied to various flexible substrates for room temperature bonding. The use of chemically generated local heating may become a potential method for energy in-situ delivery at micro/nanoscale. PMID:25788019</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2012PhDT.......133C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2012PhDT.......133C"><span>A Theoretical and Experimental Study of DNA Self-assembly</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Chandran, Harish</p> <p></p> <p>The control of matter and phenomena at the nanoscale is fast becoming one of the most important challenges of the 21st century with wide-ranging applications from energy and health care to computing and material science. Conventional top-down approaches to nanotechnology, having served us well for long, are reaching their inherent limitations. Meanwhile, bottom-up methods such as self-assembly are emerging as viable alternatives for nanoscale fabrication and manipulation. A particularly successful bottom up technique is DNA self-assembly where a set of carefully designed DNA strands form a nanoscale object as a consequence of specific, local interactions among the different components, without external direction. The final product of the self-assembly process might be a static nanostructure or a dynamic nanodevice that performs a specific function. Over the past two decades, DNA self-assembly has produced stunning nanoscale objects such as 2D and 3D lattices, polyhedra and addressable arbitrary shaped substrates, and a myriad of nanoscale devices such as molecular tweezers, computational circuits, biosensors and molecular assembly lines. In this dissertation we study multiple problems in the theory, simulations and experiments of DNA self-assembly. We extend the Turing-universal mathematical framework of self-assembly known as the Tile Assembly Model by incorporating randomization during the assembly process. This allows us to reduce the tile complexity of linear assemblies. We develop multiple techniques to build linear assemblies of expected length N using far fewer tile types than previously possible. We abstract the fundamental properties of DNA and develop a biochemical system, which we call meta-DNA, based entirely on strands of DNA as the only component molecule. We further develop various enzyme-free protocols to manipulate meta-DNA systems and provide strand level details along with abstract notations for these mechanisms. We simulate DNA circuits by providing detailed designs for local molecular computations that involve spatially contiguous molecules arranged on addressable substrates via enzyme-free DNA hybridization reaction cascades. We use the Visual DSD simulation software in conjunction with localized reaction rates obtained from biophysical modeling to create chemical reaction networks of localized hybridization circuits that are then model checked using the PRISM model checking software. We develop a DNA detection system employing the triggered self-assembly of a novel DNA dendritic nanostructure. Detection begins when a specific, single-stranded target DNA strand triggers a hybridization chain reaction between two distinct DNA hairpins. Each hairpin opens and hybridizes up to two copies of the other, and hence each layer of the growing dendritic nanostructure can in principle accommodate an exponentially increasing number of cognate molecules, generating a nanostructure with high molecular weight. We build linear activatable assemblies employing a novel protection/deprotection strategy to strictly enforce the direction of tiling assembly growth to ensure the robustness of the assembly process. Our system consists of two tiles that can form a linear co-polymer. These tiles, which are initially protected such that they do not react with each other, can be activated to form linear co-polymers via the use of a strand displacing enzyme.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015SuScT..28k5009M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015SuScT..28k5009M"><span>Atomic and electronic structures of BaHfO3-doped TFA-MOD-derived YBa2Cu3O7-δ thin films</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Molina-Luna, Leopoldo; Duerrschnabel, Michael; Turner, Stuart; Erbe, Manuela; Martinez, Gerardo T.; Van Aert, Sandra; Holzapfel, Bernhard; Van Tendeloo, Gustaaf</p> <p>2015-11-01</p> <p>Tailoring the properties of oxide-based nanocomposites is of great importance for a wide range of materials relevant for energy technology. YBa2Cu3O7-δ (YBCO) superconducting thin films containing nanosized BaHfO3 (BHO) particles yield a significant improvement of the magnetic flux pinning properties and a reduced anisotropy of the critical current density. These films were prepared by chemical solution deposition (CSD) on (100) SrTiO3 (STO) substrates yielding critical current densities up to 3.6 MA cm-2 at 77 K and self-field. Transport in-field J c measurements demonstrated a high pinning force maximum of around 6 GN/m3 for a sample annealed at T = 760 °C that has a doping of 12 mol% of BHO. This sample was investigated by scanning transmission electron microscopy (STEM) in combination with electron energy-loss spectroscopy (EELS) yielding strain and spectral maps. Spherical BHO nanoparticles of 15 nm in size were found in the matrix, whereas the particles at the interface were flat. A 2 nm diffusion layer containing Ti was found at the YBCO (BHO)/STO interface. Local lattice deformation mapping at the atomic scale revealed crystal defects induced by the presence of both sorts of BHO nanoparticles, which can act as pinning centers for magnetic flux lines. Two types of local lattice defects were identified and imaged: (i) misfit edge dislocations and (ii) Ba-Cu-Cu-Ba stacking faults (Y-248 intergrowths). The local electronic structure and charge transfer were probed by high energy resolution monochromated electron energy-loss spectroscopy. This technique made it possible to distinguish superconducting from non-superconducting areas in nanocomposite samples with atomic resolution in real space, allowing the identification of local pinning sites on the order of the coherence length of YBCO (˜1.5 nm) and the determination of 0.25 nm dislocation cores.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22493215-counterintuitive-electron-localisation-from-density-functional-theory-polarisable-solvent-models','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22493215-counterintuitive-electron-localisation-from-density-functional-theory-polarisable-solvent-models"><span>Counterintuitive electron localisation from density-functional theory with polarisable solvent models</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Dale, Stephen G., E-mail: sdale@ucmerced.edu; Johnson, Erin R., E-mail: erin.johnson@dal.ca</p> <p>2015-11-14</p> <p>Exploration of the solvated electron phenomena using density-functional theory (DFT) generally results in prediction of a localised electron within an induced solvent cavity. However, it is well known that DFT favours highly delocalised charges, rendering the localisation of a solvated electron unexpected. We explore the origins of this counterintuitive behaviour using a model Kevan-structure system. When a polarisable-continuum solvent model is included, it forces electron localisation by introducing a strong energetic bias that favours integer charges. This results in the formation of a large energetic barrier for charge-hopping and can cause the self-consistent field to become trapped in local minimamore » thus converging to stable solutions that are higher in energy than the ground electronic state. Finally, since the bias towards integer charges is caused by the polarisable continuum, these findings will also apply to other classical polarisation corrections, as in combined quantum mechanics and molecular mechanics (QM/MM) methods. The implications for systems beyond the solvated electron, including cationic DNA bases, are discussed.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/12005980','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/12005980"><span>Anderson localized state as a predissipative state: irreversible emission of thermalized quanta from a dynamically delocalized state.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Yamada, Hiroaki; Ikeda, Kensuke S</p> <p>2002-04-01</p> <p>It was shown that localization in one-dimensional disordered (quantum) electronic system is destroyed against coherent harmonic perturbations and the delocalized electron exhibits an unlimited diffusive motion [Yamada and Ikeda, Phys. Rev. E 59, 5214 (1999)]. The appearance of diffusion implies that the system has potential for irreversibility and dissipation. In the present paper, we investigate dissipative property of the dynamically delocalized state, and we show that an irreversible quasistationary energy flow indeed appears in the form of a "heat" flow when we couple the system with another dynamical degree of freedom. In the concrete we numerically investigate dissipative properties of a one-dimensional tight-binding electronic system perturbed by time-dependent harmonic forces, by coupling it with a quantum harmonic oscillator or a quantum anharmonic oscillator. It is demonstrated that if the on-site potential is spatially irregular an irreversible energy transfer from the scattered electron to the test oscillator occurs. Moreover, the test oscillator promptly approaches a thermalized state characterized by a well-defined time-dependent temperature. On the contrary, such a relaxation process cannot be observed at all for periodic potential systems. Our system is one of the minimal quantum systems in which a distinct nonequilibrium statistical behavior is self-induced.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://hdl.handle.net/2060/20080015499','NASA-TRS'); return false;" href="http://hdl.handle.net/2060/20080015499"><span>Modeling and Inverse Controller Design for an Unmanned Aerial Vehicle Based on the Self-Organizing Map</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Cho, Jeongho; Principe, Jose C.; Erdogmus, Deniz; Motter, Mark A.</p> <p>2005-01-01</p> <p>The next generation of aircraft will have dynamics that vary considerably over the operating regime. A single controller will have difficulty to meet the design specifications. In this paper, a SOM-based local linear modeling scheme of an unmanned aerial vehicle (UAV) is developed to design a set of inverse controllers. The SOM selects the operating regime depending only on the embedded output space information and avoids normalization of the input data. Each local linear model is associated with a linear controller, which is easy to design. Switching of the controllers is done synchronously with the active local linear model that tracks the different operating conditions. The proposed multiple modeling and control strategy has been successfully tested in a simulator that models the LoFLYTE UAV.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/servlets/purl/1376329','SCIGOV-STC'); return false;" href="https://www.osti.gov/servlets/purl/1376329"><span>Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Li, S.; Kaushal, N.; Wang, Y.</p> <p></p> <p>Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that themore » self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29174971','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29174971"><span>A self-powered biosensing device with an integrated hybrid biofuel cell for intermittent monitoring of analytes.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Majdecka, Dominika; Draminska, Sylwia; Janusek, Dariusz; Krysinski, Paweł; Bilewicz, Renata</p> <p>2018-04-15</p> <p>In this work, we propose an integrated self-powered sensing system, driven by a hybrid biofuel cell (HBFC) with carbon paper discs coated with multiwalled carbon nanotubes. The sensing system has a biocathode made from laccase or bilirubin oxidase, and the anode is made from a zinc plate. The system includes a dedicated custom-built electronic control unit for the detection of oxygen and catechol analytes, which are central to medical and environmental applications. Both the HBFC and sensors, operate in a mediatorless direct electron transfer mode. The measured characteristics of the HBFC with externally applied resistance included the power-time dependencies under flow cell conditions, the sensors performance (evaluated by cyclic voltammetry), and chronoamperometry. The HBFC is integrated with analytical devices and operating in a pulse mode form long-run monitoring experiments. The HBFC generated sufficient power for wireless data transmission to a local computer. Copyright © 2017 Elsevier B.V. All rights reserved.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1376329-nonlocal-correlations-orbital-selective-mott-phase-one-dimensional-multiorbital-hubbard-model','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1376329-nonlocal-correlations-orbital-selective-mott-phase-one-dimensional-multiorbital-hubbard-model"><span>Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Li, S.; Kaushal, N.; Wang, Y.; ...</p> <p>2016-12-12</p> <p>Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that themore » self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.« less</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_18");'>18</a></li> <li><a href="#" onclick='return showDiv("page_19");'>19</a></li> <li class="active"><span>20</span></li> <li><a href="#" onclick='return showDiv("page_21");'>21</a></li> <li><a href="#" onclick='return showDiv("page_22");'>22</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_20 --> <div id="page_21" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_19");'>19</a></li> <li><a href="#" onclick='return showDiv("page_20");'>20</a></li> <li class="active"><span>21</span></li> <li><a href="#" onclick='return showDiv("page_22");'>22</a></li> <li><a href="#" onclick='return showDiv("page_23");'>23</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="401"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26512115','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26512115"><span>A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Reimers, Jeffrey R; Panduwinata, Dwi; Visser, Johan; Chin, Yiing; Tang, Chunguang; Goerigk, Lars; Ford, Michael J; Sintic, Maxine; Sum, Tze-Jing; Coenen, Michiel J J; Hendriksen, Bas L M; Elemans, Johannes A A W; Hush, Noel S; Crossley, Maxwell J</p> <p>2015-11-10</p> <p>Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate-molecule interactions (e.g., -100 kcal mol(-1) to -150 kcal mol(-1) for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70-110 kcal mol(-1)) and entropy effects (25-40 kcal mol(-1) at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2010APS..MARQ14006K','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2010APS..MARQ14006K"><span>Many-body exciton states in self-assembled quantum dots coupled to a Fermi sea</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Koenraad, P. M.; Kleemans, N. A. J. M.; van Bree, J.; Govorov, A. O.; Hamhuis, G. J.; Notzel, R.; Silov, A. Yu.</p> <p>2010-03-01</p> <p>Using voltage dependent photoluminescence spectroscopy we have studied the coupling between QD states and the continuum of states of a Fermi sea of electrons in the close proximity of a self-assembled InAs quantum dot embedded in GaAs. This coupling gives rise to new optical transitions, manifesting the formation of many-body exciton states. The lines in the photoluminescence spectra can be well explained within the Anderson and Mahan exciton models. The presence of Mahan excitons originates from the Coulomb interaction between electrons in the Fermi sea and the hole(s) in the QD whereas a the second type of many-body exciton is due to a hybridized exciton originating from the tunnel interaction between the continuum of states in the Fermi sea and the localized state in the QD. Our study demonstrates the possibility to investigate a variety of many-body states in QDs coupled to a Fermi sea and opens the way to investigate optically the Kondo effect and related spin phenomena in these systems.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/5340848-determination-partial-pressure-thallium-high-pressure-lamp-arcs-comparative-study','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/5340848-determination-partial-pressure-thallium-high-pressure-lamp-arcs-comparative-study"><span></span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Karabourniotis, D.; Couris, S.; Damelincourt, J.J.</p> <p></p> <p>The partial pressure of thallium in high-pressure Hg-TlI discharges with different mercury, thallium, and electron pressures has been measured by using the optically thin line Tl 655 nm and the self-reversed line Tl 535 nm. The partial pressure of the arc axis has been measured from the line Tl 655nm. The effective partial pressure has been measured from the self-reversed line Tl 535 nm on the basis of the multiparameter method, and it has been calculated from the known axis pressure of thallium and the calculation of its radial variation by taking into account the chemical reactions. The experimental resultsmore » confirm the dispersion character of the blue wing of the line Tl 535 nm. The systematic difference obtained between the measured and calculated effective pressure, particularly at the moment of minimum electron density, may be interpreted by deviations from the local thermodynamic equilibrium (LTE) caused by overpopulation of the upper level of the line Tl 535 nm.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018PhRvB..97s5443M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018PhRvB..97s5443M"><span>Control of Wigner localization and electron cavity effects in near-field emission spectra of In(Ga)P/GaInP quantum-dot structures</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Mintairov, A. M.; Kapaldo, J.; Merz, J. L.; Rouvimov, S.; Lebedev, D. V.; Kalyuzhnyy, N. A.; Mintairov, S. A.; Belyaev, K. G.; Rakhlin, M. V.; Toropov, A. A.; Brunkov, P. N.; Vlasov, A. S.; Zadiranov, Yu. M.; Blundell, S. A.; Mozharov, A. M.; Mukhin, I.; Yakimov, M.; Oktyabrsky, S.; Shelaev, A. V.; Bykov, V. A.</p> <p>2018-05-01</p> <p>Structural and emission properties of few-electron In(Ga)P/GaInP quantum dots (QDs) representing natural Wigner molecules (WM) and whispering gallery mode (WGM) electron (e ) cavities have been investigated. QD structures were grown using self-organized metal-organic vapor phase epitaxy and deposition from ˜3 to 7 monolayers of InP at 700 °C. Using atomic force microscopy, transmission electron microscopy, near-field scanning optical microscopy (NSOM), and μ -photoluminescence (μ -PL) spectra we obtained In(Ga)P/GaInP QDs having lateral size 80-180 nm, height 5-30 nm, Ga content 0.0-0.4, density 2 -10 μm-2 , and electron population up to 20 and demonstrated control of their density and size distribution. Using high-spatial-resolution low-temperature PL spectra, NSOM imaging, and calculations of charge density distributions we observed Wigner localization and e -cavity effects for a series of dots having quantum confinement ℏ ω0=0.5 -6 meV . We used these data together with time-resolved PL measurements to clarify the effect of Coulomb interaction and WM formation on emission spectra of few-electron QDs. We present direct observation of 2 e , 6 e , and 9 e WMs; 2 e and 4 e WGMs; and Fabry-Perot e modes and establish conditions of e -WGM-cavity formation in these QDs.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014APS..MART53004C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014APS..MART53004C"><span>Phonon assisted carrier motion on the Wannier-Stark ladder</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Cheung, Alfred; Berciu, Mona</p> <p>2014-03-01</p> <p>It is well known that at zero temperature and in the absence of electron-phonon coupling, the presence of an electric field leads to localization of carriers residing in a single band of finite bandwidth. In this talk, we will present an implementation of the self-consistent Born approximation (SCBA) to study the effect of weak electron-phonon coupling on the motion of a carrier in a biased system. At moderate and strong electron-phonon coupling, we supplement the SCBA, describing the string of phonons left behind by the carrier, with the momentum average approximation to describe the phonon cloud that accompanies the resulting polaron. We find that coupling to the lattice delocalizes the carrier, as expected, although long-lived resonances resulting from the Wannier-Stark states of the polaron may appear in certain regions of the parameter space. We end with a discussion of how our method can be improved to model disorder, other types of electron-phonon coupling, and electron-hole pair dissociation in a biased system.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/28218922','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/28218922"><span>Unravelling surface and interfacial structures of a metal-organic framework by transmission electron microscopy.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Zhu, Yihan; Ciston, Jim; Zheng, Bin; Miao, Xiaohe; Czarnik, Cory; Pan, Yichang; Sougrat, Rachid; Lai, Zhiping; Hsiung, Chia-En; Yao, Kexin; Pinnau, Ingo; Pan, Ming; Han, Yu</p> <p>2017-05-01</p> <p>Metal-organic frameworks (MOFs) are crystalline porous materials with designable topology, porosity and functionality, having promising applications in gas storage and separation, ion conduction and catalysis. It is challenging to observe MOFs with transmission electron microscopy (TEM) due to the extreme instability of MOFs upon electron beam irradiation. Here, we use a direct-detection electron-counting camera to acquire TEM images of the MOF ZIF-8 with an ultralow dose of 4.1 electrons per square ångström to retain the structural integrity. The obtained image involves structural information transferred up to 2.1 Å, allowing the resolution of individual atomic columns of Zn and organic linkers in the framework. Furthermore, TEM reveals important local structural features of ZIF-8 crystals that cannot be identified by diffraction techniques, including armchair-type surface terminations and coherent interfaces between assembled crystals. These observations allow us to understand how ZIF-8 crystals self-assemble and the subsequent influence of interfacial cavities on mass transport of guest molecules.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017NatMa..16..532Z','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017NatMa..16..532Z"><span>Unravelling surface and interfacial structures of a metal-organic framework by transmission electron microscopy</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Zhu, Yihan; Ciston, Jim; Zheng, Bin; Miao, Xiaohe; Czarnik, Cory; Pan, Yichang; Sougrat, Rachid; Lai, Zhiping; Hsiung, Chia-En; Yao, Kexin; Pinnau, Ingo; Pan, Ming; Han, Yu</p> <p>2017-05-01</p> <p>Metal-organic frameworks (MOFs) are crystalline porous materials with designable topology, porosity and functionality, having promising applications in gas storage and separation, ion conduction and catalysis. It is challenging to observe MOFs with transmission electron microscopy (TEM) due to the extreme instability of MOFs upon electron beam irradiation. Here, we use a direct-detection electron-counting camera to acquire TEM images of the MOF ZIF-8 with an ultralow dose of 4.1 electrons per square ångström to retain the structural integrity. The obtained image involves structural information transferred up to 2.1 Å, allowing the resolution of individual atomic columns of Zn and organic linkers in the framework. Furthermore, TEM reveals important local structural features of ZIF-8 crystals that cannot be identified by diffraction techniques, including armchair-type surface terminations and coherent interfaces between assembled crystals. These observations allow us to understand how ZIF-8 crystals self-assemble and the subsequent influence of interfacial cavities on mass transport of guest molecules.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/22156983','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/22156983"><span>Neural network-based multiple robot simultaneous localization and mapping.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Saeedi, Sajad; Paull, Liam; Trentini, Michael; Li, Howard</p> <p>2011-12-01</p> <p>In this paper, a decentralized platform for simultaneous localization and mapping (SLAM) with multiple robots is developed. Each robot performs single robot view-based SLAM using an extended Kalman filter to fuse data from two encoders and a laser ranger. To extend this approach to multiple robot SLAM, a novel occupancy grid map fusion algorithm is proposed. Map fusion is achieved through a multistep process that includes image preprocessing, map learning (clustering) using neural networks, relative orientation extraction using norm histogram cross correlation and a Radon transform, relative translation extraction using matching norm vectors, and then verification of the results. The proposed map learning method is a process based on the self-organizing map. In the learning phase, the obstacles of the map are learned by clustering the occupied cells of the map into clusters. The learning is an unsupervised process which can be done on the fly without any need to have output training patterns. The clusters represent the spatial form of the map and make further analyses of the map easier and faster. Also, clusters can be interpreted as features extracted from the occupancy grid map so the map fusion problem becomes a task of matching features. Results of the experiments from tests performed on a real environment with multiple robots prove the effectiveness of the proposed solution.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/21897276','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/21897276"><span>Participation in community and political life of persons with severe disabilities.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Puumalainen, Jouni</p> <p>2011-12-01</p> <p>Participation as a citizen, that is, engaging in social, political, and governmental life, has been rarely seen as an important domain when studying social participation of disabled persons. The purpose of this study was to depict the participation in community and political life of persons with severe or multiple disabilities and to determine which individual and social factors were associated with their participation. Altogether, 818 persons, who had participated in rehabilitation for persons with severe disabilities, answered the questionnaire survey. They reported how actively they participated in associations, local congregations, political parties, or public elections. Active participation in community and political life was strongly connected to participation in work, social, and leisure activities, as well as to the use of computers. According to stepwise multiple logistic regression analysis, the strongest predictors for active participation in community and political life were age of disablement, the individual's present age, self-rated income, self-rated quality of life, use of assistive devices, and the ability to communicate.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22657930-self-interaction-corrections-applied-mg-porphyrin-sub-pentacene-molecules','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22657930-self-interaction-corrections-applied-mg-porphyrin-sub-pentacene-molecules"><span></span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Pederson, Mark R.; Baruah, Tunna; Basurto, Luis</p> <p></p> <p>We have applied a recently developed method to incorporate the self-interaction correction through Fermi orbitals to Mg-porphyrin, C{sub 60}, and pentacene molecules. The Fermi-Löwdin orbitals are localized and unitarily invariant to the Kohn-Sham orbitals from which they are constructed. The self-interaction-corrected energy is obtained variationally leading to an optimum set of Fermi-Löwdin orbitals (orthonormalized Fermi orbitals) that gives the minimum energy. A Fermi orbital, by definition, is dependent on a certain point which is referred to as the descriptor position. The degree to which the initial choice of descriptor positions influences the variational approach to the minimum and the complexitymore » of the energy landscape as a function of Fermi-orbital descriptors is examined in detail for Mg-porphyrin. The applications presented here also demonstrate that the method can be applied to larger molecular systems containing a few hundred electrons. The atomization energy of the C{sub 60} molecule within the Fermi-Löwdin-orbital self-interaction-correction approach is significantly improved compared to local density approximation in the Perdew-Wang 92 functional and generalized gradient approximation of Perdew-Burke-Ernzerhof functionals. The eigenvalues of the highest occupied molecular orbitals show qualitative improvement.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/28964150','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/28964150"><span>Rogue waves and W-shaped solitons in the multiple self-induced transparency system.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Wang, Xin; Liu, Chong; Wang, Lei</p> <p>2017-09-01</p> <p>We study localized nonlinear waves on a plane wave background in the multiple self-induced transparency (SIT) system, which describes an important enhancement of the amplification and control of optical waves compared to the single SIT system. A hierarchy of exact multiparametric rational solutions in a compact determinant representation is presented. We demonstrate that this family of solutions contain known rogue wave solutions and unusual W-shaped soliton solutions. State transitions between the fundamental rogue waves and W-shaped solitons as well as higher-order nonlinear superposition modes are revealed in the zero-frequency perturbation region by the suitable choice for the background wavenumber of the electric field component. Particularly, it is found that the multiple SIT system can admit both stationary and nonstationary W-shaped solitons in contrast to the stationary results in the single SIT system. Moreover, the W-shaped soliton complex which is formed by a certain number of fundamental W-shaped solitons with zero phase parameters and its decomposition mechanism in the case of the nonzero phase parameters are shown. Meanwhile, some important characteristics of the nonlinear waves including trajectories and spectrum are discussed through the numerical and analytical methods.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26575565','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26575565"><span>Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Cawkwell, M J; Coe, J D; Yadav, S K; Liu, X-Y; Niklasson, A M N</p> <p>2015-06-09</p> <p>The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [Niklasson, Phys. Rev. Lett., 2008, 100, 123004] has been applied to a tight-binding model under the constraint of local charge neutrality to yield microcanonical trajectories with both precise, long-term energy conservation and a reduced number of self-consistent field optimizations at each time step. The extended Lagrangian molecular dynamics formalism restores time reversal symmetry in the propagation of the electronic degrees of freedom, and it enables the efficient and accurate self-consistent optimization of the chemical potential and atomwise potential energy shifts in the on-site elements of the tight-binding Hamiltonian that are required when enforcing local charge neutrality. These capabilities are illustrated with microcanonical molecular dynamics simulations of a small metallic cluster using an sd-valent tight-binding model for titanium. The effects of weak dissipation on the propagation of the auxiliary degrees of freedom for the chemical potential and on-site Hamiltonian matrix elements that is used to counteract the accumulation of numerical noise during trajectories was also investigated.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4792777','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4792777"><span>Measuring Self-Care in Persons With Type 2 Diabetes: A Systematic Review</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Lu, Yan; Xu, Jiayun; Zhao, Weigang; Han, Hae-Ra</p> <p>2015-01-01</p> <p>This systematic review examines the characteristics and psychometric properties of the instruments used to assess self-care behaviors among persons with type 2 diabetes. Electronic databases were searched for relevant studies published in English within the past 20 years. Thirty different instruments were identified in 75 articles: 18 original instruments on type 2 diabetes mellitus self-care, 8 translated or revised version, and 4 not specific but relevant to diabetes. Twenty-one instruments were multidimensional and addressed multiple dimensions of self-care behavior. Nine were unidimensional: three focusing exclusively on medication taking, three on diet, one on physical activity, one on self-monitoring of blood glucose, and one on oral care. Most instruments (22 of 30) were developed during the last decade. Only 10 were repeated more than once. Nineteen of the 30 instruments reported both reliability and validity information but with varying degrees of rigor. In conclusion, most instruments used to measure self-care were relatively new and had been applied to only a limited number of studies with incomplete psychometric profiles. Rigorous psychometric testing, operational definition of self-care, and sufficient explanation of scoring need to be considered for further instrument development. PMID:26130465</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/23249409','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/23249409"><span>Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Monari, Antonio; Rivail, Jean-Louis; Assfeld, Xavier</p> <p>2013-02-19</p> <p>Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantum mechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantum mechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of the atom: for an sp(3) carbon atom, we consider the two core 1s electrons and treat that carbon as an atom with three electrons. This results in an LSCF+3 model. Similarly, a nitrogen atom with a lone pair of electrons available for conjugation is treated as an atom with five electrons (LSCF+5). This approach is particularly well suited to splitting peptide bonds and other bonds that include carbon or nitrogen atoms. To embed the induced polarization within the calculation, researchers must use a polarizable force field. However, because the parameters of the usual force fields include an average of the induction effects, researchers typically can obtain satisfactory results without explicitly introducing the polarization. When considering electronic transitions, researchers must take into account the changes in the electronic polarization. One approach is to simulate the electronic cloud of the surroundings by a continuum whose dielectric constant is equal to the square of the refractive index. This Electronic Response of the Surroundings (ERS) methodology allows researchers to model the changes in induced polarization easily. We illustrate this approach by modeling the electronic absorption of tryptophan in human serum albumin (HSA).</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27867801','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27867801"><span>RAM-SCB simulations of electron transport and plasma wave scattering during the October 2012 "double-dip" storm.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Jordanova, V K; Tu, W; Chen, Y; Morley, S K; Panaitescu, A-D; Reeves, G D; Kletzing, C A</p> <p>2016-09-01</p> <p>Mechanisms for electron injection, trapping, and loss in the near-Earth space environment are investigated during the October 2012 "double-dip" storm using our ring current-atmosphere interactions model with self-consistent magnetic field (RAM-SCB). Pitch angle and energy scattering are included for the first time in RAM-SCB using L and magnetic local time (MLT)-dependent event-specific chorus wave models inferred from NOAA Polar-orbiting Operational Environmental Satellites (POES) and Van Allen Probes Electric and Magnetic Field Instrument Suite and Integrated Science observations. The dynamics of the source (approximately tens of keV) and seed (approximately hundreds of keV) populations of the radiation belts simulated with RAM-SCB is compared with Van Allen Probes Magnetic Electron Ion Spectrometer observations in the morning sector and with measurements from NOAA 15 satellite in the predawn and afternoon MLT sectors. We find that although the low-energy ( E < 100 keV) electron fluxes are in good agreement with observations, increasing significantly by magnetospheric convection during both SYM-H dips while decreasing during the intermediate recovery phase, the injection of high-energy electrons is underestimated by this mechanism throughout the storm. Local acceleration by chorus waves intensifies the electron fluxes at E ≥50 keV considerably, and RAM-SCB simulations overestimate the observed trapped fluxes by more than an order of magnitude; the precipitating fluxes simulated with RAM-SCB are weaker, and their temporal and spatial evolutions agree well with POES/Medium Energy Proton and Electron Detectors data.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017MS%26E..254l2011S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017MS%26E..254l2011S"><span>A multifunctional cotton fabric using TiO2 and PCMs: introducing thermal comfort and self-cleaning properties</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Scacchetti, F. A. P.; Pinto, E.; Soares, G.</p> <p>2017-10-01</p> <p>The development of materials with multiple functionalities is a market imperative that places new challenges on textile processing. The purpose of this study was to establish the conditions to obtain a cotton material that is comfortable, with self-cleaning and antimicrobial properties. For this purpose, microcapsules of phase change materials (mPCM) and titanium dioxide nanoparticles (TiO2 NP) were applied. The resulting fabrics were characterized with resource to infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), contact angle and scanning electron microscopy (SEM). The self-cleaning properties of treated fabrics were also analysed based on the photocatalytic ability of coated fabrics. Therefore, the decomposition of methyl orange (MO) and the degradation of red wine and curry spots under the irradiation of a solar simulator were analysed. Thus, the incorporation of TiO2 particles into the cotton fabric promoted self-cleaning and antibacterial characteristics, but the presence of PCM combined with TiO2 increases the bioactivity of materials.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018JGRA..123.1305S','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018JGRA..123.1305S"><span>On Multiple Hall-Like Electron Currents and Tripolar Guide Magnetic Field Perturbations During Kelvin-Helmholtz Waves</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Sturner, Andrew P.; Eriksson, Stefan; Nakamura, Takuma; Gershman, Daniel J.; Plaschke, Ferdinand; Ergun, Robert E.; Wilder, Frederick D.; Giles, Barbara; Pollock, Craig; Paterson, William R.; Strangeway, Robert J.; Baumjohann, Wolfgang; Burch, James L.</p> <p>2018-02-01</p> <p>Two magnetopause current sheet crossings with tripolar guide magnetic field signatures were observed by multiple Magnetosphere Multiscale (MMS) spacecraft during Kelvin-Helmholtz wave activity. The two out-of-plane magnetic field depressions of the tripolar guide magnetic field are largely supported by the observed in-plane electron currents, which are reminiscent of two clockwise Hall current loop systems. A comparison with a three-dimensional kinetic simulation of Kelvin-Helmholtz waves and vortex-induced reconnection suggests that MMS likely encountered the two Hall magnetic field depressions on either side of a magnetic reconnection X-line. Moreover, MMS observed an out-of-plane current reversal and a corresponding in-plane magnetic field rotation at the center of one of the current sheets, suggesting the presence of two adjacent flux ropes. The region inside one of the ion-scale flux ropes was characterized by an observed decrease of the total magnetic field, a strong axial current, and significant enhancements of electron density and parallel electron temperature. The flux rope boundary was characterized by currents opposite this axial current, strong in-plane and converging electric fields, parallel electric fields, and weak electron-frame Joule dissipation. These return current region observations may reflect a need to support the axial current rather than representing local reconnection signatures in the absence of any exhausts.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/23679541','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/23679541"><span>Scaling laws and accurate small-amplitude stationary solution for the motion of a planar vortex filament in the Cartesian form of the local induction approximation.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Van Gorder, Robert A</p> <p>2013-04-01</p> <p>We provide a formulation of the local induction approximation (LIA) for the motion of a vortex filament in the Cartesian reference frame (the extrinsic coordinate system) which allows for scaling of the reference coordinate. For general monotone scalings of the reference coordinate, we derive an equation for the planar solution to the derivative nonlinear Schrödinger equation governing the LIA. We proceed to solve this equation perturbatively in small amplitude through an application of multiple-scales analysis, which allows for accurate computation of the period of the planar vortex filament. The perturbation result is shown to agree strongly with numerical simulations, and we also relate this solution back to the solution obtained in the arclength reference frame (the intrinsic coordinate system). Finally, we discuss nonmonotone coordinate scalings and their application for finding self-intersections of vortex filaments. These self-intersecting vortex filaments are likely unstable and collapse into other structures or dissipate completely.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26529673','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26529673"><span>Cell membrane causes the lipid bilayers to behave as variable capacitors: A resonance with self-induction of helical proteins.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Monajjemi, Majid</p> <p>2015-12-01</p> <p>Cell membrane has a unique feature of storing biological energies in a physiologically relevant environment. This study illustrates a capacitor model of biological cell membrane including DPPC structures. The electron density profile models, electron localization function (ELF) and local information entropy have been applied to study the interaction of proteins with lipid bilayers in the cell membrane. The quantum and coulomb blockade effects of different thicknesses in the membrane have also been specifically investigated. It has been exhibited the quantum effects can appear in a small region of the free space within the membrane thickness due to the number and type of phospholipid layers. In addition, from the viewpoint of quantum effects by Heisenberg rule, it is shown the quantum tunneling is allowed in some micro positions while it is forbidden in other forms of membrane capacitor systems. Due to the dynamical behavior of the cell membrane, its capacitance is not fixed which results a variable capacitor. In presence of the external fields through protein trance membrane or ions, charges exert forces that can influence the state of the cell membrane. This causes to appear the charge capacitive susceptibility that can resonate with self-induction of helical coils; the resonance of which is the main reason for various biological pulses. Copyright © 2015 Elsevier B.V. All rights reserved.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27670245','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27670245"><span>Self-organised silicide nanodot patterning by medium-energy ion beam sputtering of Si(100): local correlation between the morphology and metal content.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Redondo-Cubero, A; Galiana, B; Lorenz, K; Palomares, F J; Bahena, D; Ballesteros, C; Hernandez-Calderón, I; Vázquez, L</p> <p>2016-11-04</p> <p>We have produced self-organised silicide nanodot patterns by medium-energy ion beam sputtering (IBS) of silicon targets with a simultaneous and isotropic molybdenum supply. Atomic force microscopy (AFM) studies show that these patterns are qualitatively similar to those produced thus far at low ion energies. We have determined the relevance of the ion species on the pattern ordering and properties. For the higher ordered patterns produced by Xe(+) ions, the pattern wavelength depends linearly on the ion energy. The dot nanostructures are silicide-rich as assessed by x-ray photoelectron spectroscopy (XPS) and emerge in height due to their lower sputtering yield, as observed by electron microscopy. Remarkably, a long wavelength corrugation is observed on the surface which is correlated with both the Mo content and the dot pattern properties. Thus, as assessed by electron microscopy, the protrusions are Mo-rich with higher and more spaced dots on their surface whereas the valleys are Mo-poor with smaller dots that are closer to each other. These findings indicate that there is a correlation between the local metal content of the surface and the nanodot pattern properties both at the nanodot and the large corrugation scales. These results contribute to advancing the understanding of this interesting nanofabrication method and aid in developing a comprehensive theory of nanodot pattern formation and evolution.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_19");'>19</a></li> <li><a href="#" onclick='return showDiv("page_20");'>20</a></li> <li class="active"><span>21</span></li> <li><a href="#" onclick='return showDiv("page_22");'>22</a></li> <li><a href="#" onclick='return showDiv("page_23");'>23</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_21 --> <div id="page_22" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_20");'>20</a></li> <li><a href="#" onclick='return showDiv("page_21");'>21</a></li> <li class="active"><span>22</span></li> <li><a href="#" onclick='return showDiv("page_23");'>23</a></li> <li><a href="#" onclick='return showDiv("page_24");'>24</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="421"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017APS..DPPG11016J','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017APS..DPPG11016J"><span>FLARE: A New User Facility for Studies of Multiple-Scale Physics of Magnetic Reconnection and Related Phenomena Through in-situ Measurements</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Ji, Hantao; Bhattacharjee, A.; Goodman, A.; Prager, S.; Daughton, W.; Cutler, R.; Fox, W.; Hoffmann, F.; Kalish, M.; Kozub, T.; Jara-Almonte, J.; Myers, C.; Ren, Y.; Sloboda, P.; Yamada, M.; Yoo, J.; Bale, S. D.; Carter, T.; Dorfman, S.; Drake, J.; Egedal, J.; Sarff, J.; Wallace, J.</p> <p>2017-10-01</p> <p>The FLARE device (Facility for Laboratory Reconnection Experiments; flare.pppl.gov) is a new laboratory experiment under construction at Princeton for the studies of magnetic reconnection in the multiple X-line regimes directly relevant to space, solar, astrophysical, and fusion plasmas, as guided by a reconnection phase diagram. The whole device have been assembled with first plasmas expected in the fall of 2017. The main diagnostics is an extensive set of magnetic probe arrays, currently under construction, to cover multiple scales from local electron scales ( 2 mm), to intermediate ion scales ( 10 cm), and global MHD scales ( 1 m), simultaneously providing in-situ measurements over all these relevant scales. The planned procedures and example topics as a user facility will be discussed.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/22920098','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/22920098"><span>Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Hassan, Sergio A</p> <p>2012-08-21</p> <p>A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2012JChPh.137g4102H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2012JChPh.137g4102H"><span>Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Hassan, Sergio A.</p> <p>2012-08-01</p> <p>A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3432095','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3432095"><span>Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Hassan, Sergio A.</p> <p>2012-01-01</p> <p>A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response. PMID:22920098</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27541964','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27541964"><span>Supramolecular Differentiation for Construction of Anisotropic Fullerene Nanostructures by Time-Programmed Control of Interfacial Growth.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Bairi, Partha; Minami, Kosuke; Hill, Jonathan P; Nakanishi, Waka; Shrestha, Lok Kumar; Liu, Chao; Harano, Koji; Nakamura, Eiichi; Ariga, Katsuhiko</p> <p>2016-09-27</p> <p>Supramolecular assembly can be used to construct a wide variety of ordered structures by exploiting the cumulative effects of multiple noncovalent interactions. However, the construction of anisotropic nanostructures remains subject to some limitations. Here, we demonstrate the preparation of anisotropic fullerene-based nanostructures by supramolecular differentiation, which is the programmed control of multiple assembly strategies. We have carefully combined interfacial assembly and local phase separation phenomena. Two fullerene derivatives, PhH and C12H, were together formed into self-assembled anisotropic nanostructures by using this approach. This technique is applicable for the construction of anisotropic nanostructures without requiring complex molecular design or complicated methodology.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016PhRvB..93o5123B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016PhRvB..93o5123B"><span>Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Buckeridge, J.; Taylor, F. H.; Catlow, C. R. A.</p> <p>2016-04-01</p> <p>Complex perovskite oxides are promising materials for cathode layers in solid oxide fuel cells. Such materials have intricate electronic, magnetic, and crystalline structures that prove challenging to model accurately. We analyze a wide range of standard density functional theory approaches to modeling a highly promising system, the perovskite LaCoO3, focusing on optimizing the Hubbard U parameter to treat the self-interaction of the B-site cation's d states, in order to determine the most appropriate method to study defect formation and the effect of spin on local structure. By calculating structural and electronic properties for different magnetic states we determine that U =4 eV for Co in LaCoO3 agrees best with available experiments. We demonstrate that the generalized gradient approximation (PBEsol +U ) is most appropriate for studying structure versus spin state, while the local density approximation (LDA +U ) is most appropriate for determining accurate energetics for defect properties.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/6919333-calculations-quasirelativistic-local-spin-density-functional-theory-high-atoms','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/6919333-calculations-quasirelativistic-local-spin-density-functional-theory-high-atoms"><span>Calculations with the quasirelativistic local-spin-density-functional theory for high-Z atoms</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Guo, Y.; Whitehead, M.A.</p> <p>1988-10-01</p> <p>The generalized-exchange local-spin-density-functional theory (LSD-GX) with relativistic corrections of the mass velocity and Darwin terms has been used to calculate statistical total energies for the neutral atoms, the positive ions, and the negative ions for high-Z elements. The effect of the correlation and relaxation correction on the statistical total energy is discussed. Comparing the calculated results for the ionization potentials and electron affinities for the atoms (atomic number Z from 37 to 56 and 72 to 80) with experiment, shows that for the atoms rubidium to barium both the LSD-GX and the quasirelativistic LSD-GX, with self-interaction correction, Gopinathan, Whitehead, andmore » Bogdanovic's Fermi-hole parameters (Phys. Rev. A 14, 1 (1976)), and Vosko, Wilk, and Nusair's correlation correction (Can. J. Phys. 58, 1200 (1980)), are very good methods for calculating ionization potentials and electron affinities. For the atoms hafnium to mercury the relativistic effect has to be considered.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29472526','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29472526"><span>Expanding frontiers in materials chemistry and physics with multiple anions.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Kageyama, Hiroshi; Hayashi, Katsuro; Maeda, Kazuhiko; Attfield, J Paul; Hiroi, Zenji; Rondinelli, James M; Poeppelmeier, Kenneth R</p> <p>2018-02-22</p> <p>During the last century, inorganic oxide compounds laid foundations for materials synthesis, characterization, and technology translation by adding new functions into devices previously dominated by main-group element semiconductor compounds. Today, compounds with multiple anions beyond the single-oxide ion, such as oxyhalides and oxyhydrides, offer a new materials platform from which superior functionality may arise. Here we review the recent progress, status, and future prospects and challenges facing the development and deployment of mixed-anion compounds, focusing mainly on oxide-derived materials. We devote attention to the crucial roles that multiple anions play during synthesis, characterization, and in the physical properties of these materials. We discuss the opportunities enabled by recent advances in synthetic approaches for design of both local and overall structure, state-of-the-art characterization techniques to distinguish unique structural and chemical states, and chemical/physical properties emerging from the synergy of multiple anions for catalysis, energy conversion, and electronic materials.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22308359-efficient-anharmonic-vibrational-spectroscopy-large-molecules-using-local-mode-coordinates','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22308359-efficient-anharmonic-vibrational-spectroscopy-large-molecules-using-local-mode-coordinates"><span>Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Cheng, Xiaolu; Steele, Ryan P., E-mail: ryan.steele@utah.edu</p> <p></p> <p>This article presents a general computational approach for efficient simulations of anharmonic vibrational spectra in chemical systems. An automated local-mode vibrational approach is presented, which borrows techniques from localized molecular orbitals in electronic structure theory. This approach generates spatially localized vibrational modes, in contrast to the delocalization exhibited by canonical normal modes. The method is rigorously tested across a series of chemical systems, ranging from small molecules to large water clusters and a protonated dipeptide. It is interfaced with exact, grid-based approaches, as well as vibrational self-consistent field methods. Most significantly, this new set of reference coordinates exhibits a well-behavedmore » spatial decay of mode couplings, which allows for a systematic, a priori truncation of mode couplings and increased computational efficiency. Convergence can typically be reached by including modes within only about 4 Å. The local nature of this truncation suggests particular promise for the ab initio simulation of anharmonic vibrational motion in large systems, where connection to experimental spectra is currently most challenging.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/21272726-kinetic-theory-ion-humps-foot-earth-bow-shock','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/21272726-kinetic-theory-ion-humps-foot-earth-bow-shock"><span>Kinetic theory for the ion humps at the foot of the Earth's bow shock</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Jovanovic, D.; Krasnoselskikh, V. V.</p> <p>2009-10-15</p> <p>The nonlinear kinetic theory is presented for the ion acoustic perturbations at the foot of the Earth's quasiperpendicular bow shock, that is characterized by weakly magnetized electrons and unmagnetized ions. The streaming ions, due to the reflection of the solar wind ions from the shock, provide the free energy source for the linear instability of the acoustic wave. In the fully nonlinear regime, a coherent localized solution is found in the form of a stationary ion hump, which is traveling with the velocity close to the phase velocity of the linear mode. The structure is supported by the nonlinearities comingmore » from the increased population of the resonant beam ions, trapped in the self-consistent potential. As their size in the direction perpendicular to the local magnetic field is somewhat smaller that the electron Larmor radius and much larger that the Debye length, their spatial properties are determined by the effects of the magnetic field on weakly magnetized electrons. These coherent structures provide a theoretical explanation for the bipolar electric pulses, observed upstream of the shock by Polar and Cluster satellite missions.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1379765-energy-level-alignment-molecule-metal-interfaces-from-optimally-tuned-range-separated-hybrid-functional','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1379765-energy-level-alignment-molecule-metal-interfaces-from-optimally-tuned-range-separated-hybrid-functional"><span>Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; ...</p> <p>2017-02-21</p> <p>The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. Here, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by constructionmore » captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. This approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017JChPh.146i2326L','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017JChPh.146i2326L"><span>Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; Kronik, Leeor; Neaton, Jeffrey B.</p> <p>2017-03-01</p> <p>The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. In this work, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. Our approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=2746422','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=2746422"><span>Object Perception Impairments Predict Instrumental Activities of Daily Living Dependence in Alzheimer's Disease</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>JEFFERSON, ANGELA L.; BARAKAT, LAMIA P.; GIOVANNETTI, TANIA; PAUL, ROBERT H.; GLOSSER, GUILA</p> <p>2009-01-01</p> <p>This study examined the contribution of object perception and spatial localization to functional dependence among Alzheimer's disease (AD) patients. Forty patients with probable AD completed measures assessing verbal recognition memory, working memory, object perception, spatial localization, semantic knowledge, and global cognition. Primary caregivers completed a measure of activities of daily living (ADLs) that included instrumental and basic self-care subscales (i.e., IADLs and BADLs, respectively). Stepwise multiple regressions revealed that global cognition accounted for significant portions of variance among the ADL total, IADL, and BADL scores. However, when global cognition was removed from the model, object perception was the only significant cognitive predictor of the ADL total and IADL subscale scores, accounting for 18.5% and 19.3% of the variance, respectively. When considering multiple cognitive components simultaneously, object perception and the integrity of the inferotemporal cortex is important in the completion of functional abilities in general and IADLs in particular among AD patients. PMID:16822730</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1212357-intrinsic-space-charge-layers-field-enhancement-ferroelectric-nanojunctions','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1212357-intrinsic-space-charge-layers-field-enhancement-ferroelectric-nanojunctions"><span>Intrinsic space charge layers and field enhancement in ferroelectric nanojunctions</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Cao, Ye; Ievlev, Anton V.; Morozovska, Anna N.; ...</p> <p>2015-07-13</p> <p>The conducting characteristics of topological defects in the ferroelectric materials, such as charged domain walls in ferroelectric materials, engendered broad interest and extensive study on their scientific merit and the possibility of novel applications utilizing domain engineering. At the same time, the problem of electron transport in ferroelectrics themselves still remains full of unanswered questions, and becomes still more relevant over the impending revival of interest in ferroelectric semiconductors and new improper ferroelectric materials. We have employed self-consistent phase-field modeling to investigate the physical properties of a local metal-ferroelectric (Pb(Zr 0.2Ti 0.8)O3) junction in applied electric field. We revealed anmore » up to 10-fold local field enhancement realized by large polarization gradient and over-polarization effects once the inherent non-linear dielectric properties of PZT are considered. The effect is independent of bias polarity and maintains its strength prior, during and after ferroelectric switching. The local field enhancement can be considered equivalent to increase of doping level, which will give rise to reduction of the switching bias and significantly smaller voltages to charge injection and electronic injection, electrochemical and photoelectrochemical processes.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1349016-electronic-morphological-inhomogeneities-pristine-deteriorated-perovskite-photovoltaic-films','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1349016-electronic-morphological-inhomogeneities-pristine-deteriorated-perovskite-photovoltaic-films"><span>Electronic and Morphological Inhomogeneities in Pristine and Deteriorated Perovskite Photovoltaic Films</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Berweger, Samuel; MacDonald, Gordon A.; Yang, Mengjin; ...</p> <p>2017-02-02</p> <p>We perform scanning microwave microscopy (SMM) to study the spatially varying electronic properties and related morphology of pristine and degraded methylammonium lead-halide (MAPI) perovskite films fabricated under different ambient humidity. Here, we find that higher processing humidity leads to the emergence of increased conductivity at the grain boundaries but also correlates with the appearance of resistive grains that contain PbI 2. Deteriorated films show larger and increasingly insulating grain boundaries as well as spatially localized regions of reduced conductivity within grains. These results suggest that while humidity during film fabrication primarily benefits device properties due to the passivation of trapsmore » at the grain boundaries and self-doping, it also results in the emergence of PbI 2-containing grains. We further establish that MAPI film deterioration under ambient conditions proceeds via the spatially localized breakdown of film conductivity, both at grain boundaries and within grains, due to local variations in susceptibility to deterioration. These results confirm that PbI 2 has both beneficial and adverse effects on device performance and provide new means for device optimization by revealing spatial variations in sample conductivity as well as morphological differences in resistance to sample deterioration.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/25068938','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/25068938"><span>An intervention for enhancing public health crisis response willingness among local health department workers: a qualitative programmatic analysis.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Harrison, Krista L; Errett, Nicole A; Rutkow, Lainie; Thompson, Carol B; Anderson, Marilyn K; Ferrell, Justin L; Freiheit, Jennifer M; Hudson, Robert; Koch, Michelle M; McKee, Mary; Mejia-Echeverry, Alvaro; Spitzer, James B; Storey, Doug; Barnett, Daniel J</p> <p>2014-01-01</p> <p>This study evaluated the impact of a novel multimethod curricular intervention using a train-the-trainer model: the Public Health Infrastructure Training (PHIT). PHIT was designed to 1) modify perceptions of self-efficacy, response efficacy, and threat related to specific hazards and 2) improve the willingness of local health department (LHD) workers to report to duty when called upon. Between June 2009 and October 2010, eight clusters of US LHDs (n = 49) received PHIT. Two rounds of focus groups at each intervention site were used to evaluate PHIT. The first round of focus groups included separate sessions for trainers and trainees, 3 weeks after PHIT. The second round of focus groups combined trainers and trainees in a single group at each site 6 months following PHIT. During the second focus group round, participants were asked to self-assess their preparedness before and after PHIT implementation. Focus groups were conducted at eight geographically representative clusters of LHDs. Focus group participants included PHIT trainers and PHIT trainees within each LHD cluster. Focus groups were used to assess attitudes toward the curricular intervention and modifications of willingness to respond (WTR) to an emergency; self-efficacy; and response efficacy. Participants reported that despite challenges in administering the training, PHIT was well designed and appropriate for multiple management levels and disciplines. Positive mean changes were observed for all nine self-rated preparedness factors (p < 0.001). The findings show PHIT's benefit in improving self-efficacy and WTR among participants. The PHIT has the potential to enhance emergency response willingness and related self-efficacy among LHD workers.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014PhPl...21f2305C','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014PhPl...21f2305C"><span>Two-fluid description of wave-particle interactions in strong Buneman turbulence</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Che, H.</p> <p>2014-06-01</p> <p>To understand the nature of anomalous resistivity in magnetic reconnection, we investigate turbulence-induced momentum transport and energy dissipation while a plasma is unstable to the Buneman instability in force-free current sheets. Using 3D particle-in-cell simulations, we find that the macroscopic effects generated by wave-particle interactions in Buneman instability can be approximately described by a set of electron fluid equations. We show that both energy dissipation and momentum transport along electric current in the current layer are locally quasi-static, but globally dynamic and irreversible. Turbulent drag dissipates both the streaming energy of the current sheet and the associated magnetic energy. The net loss of streaming energy is converted into the electron component heat conduction parallel to the magnetic field and increases the electron Boltzmann entropy. The growth of self-sustained Buneman waves satisfies a Bernoulli-like equation that relates the turbulence-induced convective momentum transport and thermal momentum transport. Electron trapping and de-trapping drive local momentum transports, while phase mixing converts convective momentum into thermal momentum. The drag acts like a micro-macro link in the anomalous heating processes. The decrease of magnetic field maintains an inductive electric field that re-accelerates electrons, but most of the magnetic energy is dissipated and converted into the component heat of electrons perpendicular to the magnetic field. This heating process is decoupled from the heating of Buneman instability in the current sheets. Ion heating is weak but ions play an important role in assisting energy exchanges between waves and electrons. Cold ion fluid equations together with our electron fluid equations form a complete set of equations that describes the occurrence, growth, saturation and decay of the Buneman instability.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1988PhRvB..37.3489H','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1988PhRvB..37.3489H"><span>Self-consistent full-potential linearized-augmented-plane-wave local-density electronic-structure studies of magnetism and superconductivity in C15 compounds: ZrZn2 and ZrV2</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Huang, Mei-Chun; Jansen, H. J. F.; Freeman, A. J.</p> <p>1988-03-01</p> <p>The electronic structure and properties of the cubic Laves phase (C15) compounds ZrZn2 and ZrV2 have been determined using our all-electron full-potential linearized-augmented-plane-wave (FLAPW) method for bulk solids. The computations were performed in two stages: (i) self-consistent warped muffin tin and (ii) self-consistent full potential. Spin-orbit coupling was included after either stage. The effects of the inclusion of the nonspherical terms inside the muffin tins on the eigenvalues is found to be small (of order 1 mRy). However, due to the fact that some of the bands near the Fermi level are flat, this effect leads to a much higher value of the density of states at EF in ZnZr2. The most important difference between the materials ZrZn2 and ZrV2 is the position of the d bands derived from the Zr and V atoms. Consequently, these materials have completely different Fermi surfaces. We have investigated the magnetic properties of these compounds by evaluating their generalized Stoner factors and found agreement with experiment. Our results for the superconducting transition temperature for these materials is found to be strongly dependent on the spin fluctuation parameter μsp. Of course, because of the magnetic transition, superconductivity cannot be observed in ZnZr2.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26189151','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26189151"><span>Multiple social identifications and adolescents' self-esteem.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Benish-Weisman, Maya; Daniel, Ella; Schiefer, David; Möllering, Anna; Knafo-Noam, Ariel</p> <p>2015-10-01</p> <p>The research examined the relationship between multiple social identifications and self-esteem. Early adolescents (M = 11.4, SD = .95) and mid-adolescents (M = 15.9, SD = 1.18) from Germany and Israel (n = 2337) were studied. Respondents described their social identification as students, family members, and as members of the majority national group and reported self-esteem. A longitudinal, cross-sectional and cross-cultural design revealed, as predicted, multiple social identifications related positively to self-esteem concurrently; they also related positively to self-esteem longitudinally over the course of a year. Moreover, multiple social identifications were found to be antecedent to self-esteem, not vice versa. Finally, multiple social identifications were found to decrease over time. The article discusses the contribution of multiple social identifications to self-esteem at different ages and in various contexts. Copyright © 2015 The Foundation for Professionals in Services for Adolescents. Published by Elsevier Ltd. All rights reserved.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26073884','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26073884"><span>Multiple independent autonomous hydraulic oscillators driven by a common gravity head.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Kim, Sung-Jin; Yokokawa, Ryuji; Lesher-Perez, Sasha Cai; Takayama, Shuichi</p> <p>2015-06-15</p> <p>Self-switching microfluidic circuits that are able to perform biochemical experiments in a parallel and autonomous manner, similar to instruction-embedded electronics, are rarely implemented. Here, we present design principles and demonstrations for gravity-driven, integrated, microfluidic pulsatile flow circuits. With a common gravity head as the only driving force, these fluidic oscillator arrays realize a wide range of periods (0.4 s-2 h) and flow rates (0.10-63 μl min(-1)) with completely independent timing between the multiple oscillator sub-circuits connected in parallel. As a model application, we perform systematic, parallel analysis of endothelial cell elongation response to different fluidic shearing patterns generated by the autonomous microfluidic pulsed flow generation system.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_20");'>20</a></li> <li><a href="#" onclick='return showDiv("page_21");'>21</a></li> <li class="active"><span>22</span></li> <li><a href="#" onclick='return showDiv("page_23");'>23</a></li> <li><a href="#" onclick='return showDiv("page_24");'>24</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_22 --> <div id="page_23" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_21");'>21</a></li> <li><a href="#" onclick='return showDiv("page_22");'>22</a></li> <li class="active"><span>23</span></li> <li><a href="#" onclick='return showDiv("page_24");'>24</a></li> <li><a href="#" onclick='return showDiv("page_25");'>25</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="441"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1416323-simulations-measurements-hot-electron-generation-driven-multibeam-two-plasmon-decay-instability','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1416323-simulations-measurements-hot-electron-generation-driven-multibeam-two-plasmon-decay-instability"><span>Simulations and measurements of hot-electron generation driven by the multibeam two-plasmon-decay instability</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Follett, R. K.; Myatt, J. F.; Shaw, J. G.; ...</p> <p>2017-10-30</p> <p>We report that multiple-beam experiments relevant to direct-drive inertial confinement fusion show the importance of nonlinear saturation mechanisms in the common-wave two-plasmon-decay (TPD) instability. Planar target experiments on the OMEGA laser used hard-x-ray measurements to study the influence of the linear common-wave growth rate on TPD driven hot-electron production in two drive beam configurations and over a range of overlapped laser intensities from 3.6 to 15.2 x 10 14 W/cm 2. The beam configuration with the larger linear common-wave growth rate had a lower intensity threshold for the onset of hot-electron production, but the linear growth rate did not havemore » a significant impact on hot-electron production at high intensities. The experiments were modeled in 3-D using a hybrid code (LPSE) that combines a wave solver with a particle tracker to self-consistently calculate the electron velocity distribution and evolve electron Landau damping. Finally, good quantitative agreement was obtained between the simulated and measured hotel-electron distributions using a novel technique to account for macroscopic spatial and temporal variations that are present in the experiments.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/1416323-simulations-measurements-hot-electron-generation-driven-multibeam-two-plasmon-decay-instability','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/1416323-simulations-measurements-hot-electron-generation-driven-multibeam-two-plasmon-decay-instability"><span>Simulations and measurements of hot-electron generation driven by the multibeam two-plasmon-decay instability</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Follett, R. K.; Myatt, J. F.; Shaw, J. G.</p> <p></p> <p>We report that multiple-beam experiments relevant to direct-drive inertial confinement fusion show the importance of nonlinear saturation mechanisms in the common-wave two-plasmon-decay (TPD) instability. Planar target experiments on the OMEGA laser used hard-x-ray measurements to study the influence of the linear common-wave growth rate on TPD driven hot-electron production in two drive beam configurations and over a range of overlapped laser intensities from 3.6 to 15.2 x 10 14 W/cm 2. The beam configuration with the larger linear common-wave growth rate had a lower intensity threshold for the onset of hot-electron production, but the linear growth rate did not havemore » a significant impact on hot-electron production at high intensities. The experiments were modeled in 3-D using a hybrid code (LPSE) that combines a wave solver with a particle tracker to self-consistently calculate the electron velocity distribution and evolve electron Landau damping. Finally, good quantitative agreement was obtained between the simulated and measured hotel-electron distributions using a novel technique to account for macroscopic spatial and temporal variations that are present in the experiments.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1348153-spectrally-resolved-localized-states-gaas1xbix','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1348153-spectrally-resolved-localized-states-gaas1xbix"><span>Spectrally resolved localized states in GaAs 1– xBi x</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Christian, Theresa M.; Alberi, Kirstin; Beaton, Daniel A.; ...</p> <p>2017-02-01</p> <p>In this study, the role of localized states and their influence on the broader band structure remains a crucial question in understanding the band structure evolution in GaAs 1-xBi x. Here in this work, we present clear spectroscopic observations of recombination at several localized states in GaAs 1-xBi x. Sharp and recognizable photoluminescence features appear in multiple samples and redshift as a function of GaBi fraction between x = 0.16% and 0.4% at a linearized rate of 34 meV per % Bi, weaker than the redshift associated with band-to-band recombination. Interpreting these results in terms of radiative recombination between localizedmore » holes and free electrons sheds light on the relative movement of the conduction band minimum and the characteristics of localized bismuth-related trap states in GaAs 1-xBi x alloys.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27878018','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27878018"><span>Superconductivity in compensated and uncompensated semiconductors.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Yanase, Youichi; Yorozu, Naoyuki</p> <p>2008-12-01</p> <p>We investigate the localization and superconductivity in heavily doped semiconductors. The crossover from the superconductivity in the host band to that in the impurity band is described on the basis of the disordered three-dimensional attractive Hubbard model for binary alloys. The microscopic inhomogeneity and the thermal superconducting fluctuation are taken into account using the self-consistent 1-loop order theory. The superconductor-insulator transition accompanies the crossover from the host band to the impurity band. We point out an enhancement of the critical temperature T c around the crossover. Further localization of electron wave functions leads to the localization of Cooper pairs and induces the pseudogap. We find that both the doping compensation by additional donors and the carrier increase by additional acceptors suppress the superconductivity. A theoretical interpretation is proposed for the superconductivity in the boron-doped diamond, SiC, and Si.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5099632','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5099632"><span>Superconductivity in compensated and uncompensated semiconductors</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Yanase, Youichi; Yorozu, Naoyuki</p> <p>2008-01-01</p> <p>We investigate the localization and superconductivity in heavily doped semiconductors. The crossover from the superconductivity in the host band to that in the impurity band is described on the basis of the disordered three-dimensional attractive Hubbard model for binary alloys. The microscopic inhomogeneity and the thermal superconducting fluctuation are taken into account using the self-consistent 1-loop order theory. The superconductor-insulator transition accompanies the crossover from the host band to the impurity band. We point out an enhancement of the critical temperature Tc around the crossover. Further localization of electron wave functions leads to the localization of Cooper pairs and induces the pseudogap. We find that both the doping compensation by additional donors and the carrier increase by additional acceptors suppress the superconductivity. A theoretical interpretation is proposed for the superconductivity in the boron-doped diamond, SiC, and Si. PMID:27878018</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2011APS..MAR.W3005W','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2011APS..MAR.W3005W"><span>Nanogenerators and Piezotronics</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Wang, Zhong Lin</p> <p>2011-03-01</p> <p>Developing wireless nanodevices and nanosystems is of critical importance for sensing, medical science, environmental/infrastructure monitoring, defense technology and even personal electronics. It is highly desirable for wireless devices to be self-powered without using battery. This is a new initiative in today's energy research for mico/nano-systems in searching for sustainable self-sufficient power sources. We have invented an innovative approach for converting nano-scale mechanical energy into electric energy by piezoelectric zinc oxide nanowire arrays. As today, a gentle straining can output 1-3 V from an integrated nanogenerator, using which a self-powered nanosensor has been demonstrated. A commercial LED has been lid up [3-5]. Due to the polarization of ions in a crystal that has non-central symmetry, a piezoelectric potential (piezopotential) is created in the crystal by applying a stress. The effect of piezopotential to the transport behavior of charge carriers is significant due to their multiple functionalities of piezoelectricity, semiconductor and photon excitation. Electronics fabricated by using inner-crystal piezopotential as a ``gate'' voltage to tune/control the charge transport behavior is named piezotronics [6,7].Piezo-phototronic effect is a result of three-way coupling among piezoelectricity, photonic excitation and semiconductor transport, which allows tuning and controlling of electro-optical processes by strain induced piezopotential.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/1419959-derivation-multiple-covarying-material-process-parameters-using-physics-based-modeling-ray-data','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/1419959-derivation-multiple-covarying-material-process-parameters-using-physics-based-modeling-ray-data"><span>Derivation of Multiple Covarying Material and Process Parameters Using Physics-Based Modeling of X-ray Data</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Khaira, Gurdaman; Doxastakis, Manolis; Bowen, Alec</p> <p></p> <p>There is considerable interest in developing multimodal characterization frameworks capable of probing critical properties of complex materials by relying on distinct, complementary methods or tools. Any such framework should maximize the amount of information that is extracted from any given experiment and should be sufficiently powerful and efficient to enable on-the-fly analysis of multiple measurements in a self-consistent manner. Such a framework is demonstrated in this work in the context of self-assembling polymeric materials, where theory and simulations provide the language to seamlessly mesh experimental data from two different scattering measurements. Specifically, the samples considered here consist of diblock copolymersmore » (BCP) that are self-assembled on chemically nanopatterned surfaces. The copolymers microphase separate into ordered lamellae with characteristic dimensions on the scale of tens of nanometers that are perfectly aligned by the substrate over macroscopic areas. These aligned lamellar samples provide ideal standards with which to develop the formalism introduced in this work and, more generally, the concept of high-information-content, multimodal experimentation. The outcomes of the proposed analysis are then compared to images generated by 3D scanning electron microscopy tomography, serving to validate the merit of the framework and ideas proposed here.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27349259','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27349259"><span>Predictors of psychological resilience amongst medical students following major earthquakes.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Carter, Frances; Bell, Caroline; Ali, Anthony; McKenzie, Janice; Boden, Joseph M; Wilkinson, Timothy; Bell, Caroline</p> <p>2016-05-06</p> <p>To identify predictors of self-reported psychological resilience amongst medical students following major earthquakes in Canterbury in 2010 and 2011. Two hundred and fifty-three medical students from the Christchurch campus, University of Otago, were invited to participate in an electronic survey seven months following the most severe earthquake. Students completed the Connor-Davidson Resilience Scale, the Depression, Anxiety and Stress Scale, the Post-traumatic Disorder Checklist, the Work and Adjustment Scale, and the Eysenck Personality Questionnaire. Likert scales and other questions were also used to assess a range of variables including demographic and historical variables (eg, self-rated resilience prior to the earthquakes), plus the impacts of the earthquakes. The response rate was 78%. Univariate analyses identified multiple variables that were significantly associated with higher resilience. Multiple linear regression analyses produced a fitted model that was able to explain 35% of the variance in resilience scores. The best predictors of higher resilience were: retrospectively-rated personality prior to the earthquakes (higher extroversion and lower neuroticism); higher self-rated resilience prior to the earthquakes; not being exposed to the most severe earthquake; and less psychological distress following the earthquakes. Psychological resilience amongst medical students following major earthquakes was able to be predicted to a moderate extent.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29038693','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29038693"><span>Bio-psycho-social factors affecting sexual self-concept: A systematic review.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Potki, Robabeh; Ziaei, Tayebe; Faramarzi, Mahbobeh; Moosazadeh, Mahmood; Shahhosseini, Zohreh</p> <p>2017-09-01</p> <p>Nowadays, it is believed that mental and emotional aspects of sexual well-being are the important aspects of sexual health. Sexual self-concept is a major component of sexual health and the core of sexuality. It is defined as the cognitive perspective concerning the sexual aspects of 'self' and refers to the individual's self-perception as a sexual creature. The aim of this study was to assess the different factors affecting sexual self-concept. English electronic databases including PubMed, Scopus, Web of Science and Google Scholar as well as two Iranian databases including Scientific Information Database and Iranmedex were searched for English and Persian-language articles published between 1996 and 2016. Of 281 retrieved articles, 37 articles were finally included for writing this review article. Factors affecting sexual self-concept were categorized to biological, psychological and social factors. In the category of biological factors, age gender, marital status, race, disability and sexual transmitted infections are described. In the psychological category, the impact of body image, sexual abuse in childhood and mental health history are present. Lastly, in the social category, the roles of parents, peers and the media are discussed. As the development of sexual self-concept is influenced by multiple events in individuals' lives, to promotion of sexual self-concept, an integrated implementation of health policies is recommended.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4736107','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4736107"><span>Multilayer block copolymer meshes by orthogonal self-assembly</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Tavakkoli K. G., Amir; Nicaise, Samuel M.; Gadelrab, Karim R.; Alexander-Katz, Alfredo; Ross, Caroline A.; Berggren, Karl K.</p> <p>2016-01-01</p> <p>Continued scaling-down of lithographic-pattern feature sizes has brought templated self-assembly of block copolymers (BCPs) into the forefront of nanofabrication research. Technologies now exist that facilitate significant control over otherwise unorganized assembly of BCP microdomains to form both long-range and locally complex monolayer patterns. In contrast, the extension of this control into multilayers or 3D structures of BCP microdomains remains limited, despite the possible technological applications in next-generation devices. Here, we develop and analyse an orthogonal self-assembly method in which multiple layers of distinct-molecular-weight BCPs naturally produce nanomesh structures of cylindrical microdomains without requiring layer-by-layer alignment or high-resolution lithographic templating. The mechanisms for orthogonal self-assembly are investigated with both experiment and simulation, and we determine that the control over height and chemical preference of templates are critical process parameters. The method is employed to produce nanomeshes with the shapes of circles and Y-intersections, and is extended to produce three layers of orthogonally oriented cylinders. PMID:26796218</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5894302','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5894302"><span>Operationalizing Surveillance of Chronic Disease Self-Management and Self-Management Support</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Sacks, Jeffrey J.; Terrillion, Albert J.; Colligan, Erin M.</p> <p>2018-01-01</p> <p>Sixty percent of US adults have at least one chronic condition, and more than 40% have multiple conditions. Self-management (SM) by the individual, along with self-management support (SMS) by others, are nonpharmacological interventions with few side effects that are critical to optimal chronic disease control. Ruiz and colleagues laid the conceptual groundwork for surveillance of SM/SMS at 5 socio-ecological levels (individual, health system, community, policy, and media). We extend that work by proposing operationalized indicators at each socio-ecologic level and suggest that the indicators be embedded in existing surveillance systems at national, state, and local levels. Without a robust measurement system at the population level, we will not know how far we have to go or how far we have come in making SM and SMS a reality. The data can also be used to facilitate planning and service delivery strategies, monitor temporal changes, and stimulate SM/SMS–related research. PMID:29625631</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4230448','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4230448"><span>Quantum Electron Tunneling in Respiratory Complex I1</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Hayashi, Tomoyuki; Stuchebrukhov, Alexei A.</p> <p>2014-01-01</p> <p>We have simulated the atomistic details of electronic wiring of all Fe/S clusters in complex I, a key enzyme in the respiratory electron transport chain. The tunneling current theory of many-electron systems is applied to the broken-symmetry (BS) states of the protein at the ZINDO level. One-electron tunneling approximation is found to hold in electron tunneling between the anti-ferromagnetic binuclear and tetranuclear Fe/S clusters with moderate induced polarization of the core electrons. Calculated tunneling energy is about 3 eV higher than Fermi level in the band gap of the protein, which supports that the mechanism of electron transfer is quantum mechanical tunneling, as in the rest of electron transport chain. Resulting electron tunneling pathways consist of up to three key contributing protein residues between neighboring Fe/S clusters. A distinct signature of the wave properties of electrons is observed as quantum interferences when multiple tunneling pathways exist. In N6a-N6b, electron tunnels along different pathways depending on the involved BS states, suggesting possible fluctuations of the tunneling pathways driven by the local protein environment. The calculated distance dependence of the electron transfer rates with internal water molecules included are in good agreement with a reported phenomenological relation. PMID:21495666</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://eric.ed.gov/?q=self+AND+regulatory&id=EJ969360','ERIC'); return false;" href="https://eric.ed.gov/?q=self+AND+regulatory&id=EJ969360"><span>Effects of Goal Relations on Self-Regulated Learning in Multiple Goal Pursuits: Performance, the Self-Regulatory Process, and Task Enjoyment</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.eric.ed.gov/ERICWebPortal/search/extended.jsp?_pageLabel=advanced">ERIC Educational Resources Information Center</a></p> <p>Lee, Hyunjoo</p> <p>2012-01-01</p> <p>The purpose of this study was to investigate the effects of goal relations on self-regulation in the pursuit of multiple goals, focusing on self-regulated performance, the self-regulatory process, and task enjoyment. The effect of multiple goal relations on self-regulation was explored in a set of three studies. Goal relations were divided into…</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/25952587','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/25952587"><span>A New Zealand pilot randomized controlled trial of a web-based interactive self-management programme (MSInvigor8) with and without email support for the treatment of multiple sclerosis fatigue.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>van Kessel, Kirsten; Wouldes, Trecia; Moss-Morris, Rona</p> <p>2016-05-01</p> <p>To pilot and compare the efficacy of an internet-based cognitive behavioural therapy self-management programme with (MSInvigor8-Plus) and without (MSInvigor8-Only) the use of email support in reducing fatigue severity and impact (primary outcomes), and depressed and anxious mood (secondary outcomes). Randomized controlled trial using an independent randomization system built into the website and intention-to-treat analysis. Participants were recruited through the local Multiple Sclerosis Society and hospital neurological services in New Zealand. A total of 39 people (aged 31-63 years), experiencing multiple sclerosis fatigue, able to walk with and without walking aids, were randomized to MSInvigor8-Only (n = 20) or to MSInvigor8-Plus (n = 19). MSInvigor8 is an eight-session programme based on cognitive behaviour therapy principles including psycho-education, self-monitoring, and changing unhelpful activity and thought patterns. Outcome measures included fatigue severity (Chalder Fatigue Scale) and impact (Modified Fatigue Impact Scale), and anxiety and depression (Hospital Anxiety and Depression Scale). Assessments were performed at baseline and at 10 weeks. The MSInvigor8-Plus condition resulted in significantly greater reductions in fatigue severity (F [1,36] = 9.09, p < 0.01) and impact (F [1,36] = 6.03, p < 0.02) compared with the MSInvigor8-Only condition. Large between-group effect sizes for fatigue severity (d = 0.99) and fatigue impact (d = 0.81) were obtained. No significant differences were found between the groups on changes in anxiety and depression. MSInvigor8 delivered with email-based support is a potentially promising, acceptable, and cost-effective approach to treating fatigue in people with multiple sclerosis in New Zealand. © The Author(s) 2015.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018PlPhR..44..149B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018PlPhR..44..149B"><span>Formation of ECR Plasma in a Dielectric Plasma Guide under Self-Excitation of a Standing Ion-Acoustic Wave</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Balmashnov, A. A.; Kalashnikov, A. V.; Kalashnikov, V. V.; Stepina, S. P.; Umnov, A. M.</p> <p>2018-01-01</p> <p>The formation of a spatially localized plasma with a high brightness has been experimentally observed in a dielectric plasma guide under the electron cyclotron resonance discharge at the excitation of a standing ion-acoustic wave. The results obtained show the possibility of designing compact high-intensity radiation sources with a spectrum determined by the working gas or gas mixture type, high-intensity chemically active particle flow sources, and plasma thrusters for correcting orbits of light spacecraft.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/28338055','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/28338055"><span>Fully printable, strain-engineered electronic wrap for customizable soft electronics.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Byun, Junghwan; Lee, Byeongmoon; Oh, Eunho; Kim, Hyunjong; Kim, Sangwoo; Lee, Seunghwan; Hong, Yongtaek</p> <p>2017-03-24</p> <p>Rapid growth of stretchable electronics stimulates broad uses in multidisciplinary fields as well as industrial applications. However, existing technologies are unsuitable for implementing versatile applications involving adaptable system design and functions in a cost/time-effective way because of vacuum-conditioned, lithographically-predefined processes. Here, we present a methodology for a fully printable, strain-engineered electronic wrap as a universal strategy which makes it more feasible to implement various stretchable electronic systems with customizable layouts and functions. The key aspects involve inkjet-printed rigid island (PRI)-based stretchable platform technology and corresponding printing-based automated electronic functionalization methodology, the combination of which provides fully printed, customized layouts of stretchable electronic systems with simplified process. Specifically, well-controlled contact line pinning effect of printed polymer solution enables the formation of PRIs with tunable thickness; and surface strain analysis on those PRIs leads to the optimized stability and device-to-island fill factor of strain-engineered electronic wraps. Moreover, core techniques of image-based automated pinpointing, surface-mountable device based electronic functionalizing, and one-step interconnection networking of PRIs enable customized circuit design and adaptable functionalities. To exhibit the universality of our approach, multiple types of practical applications ranging from self-computable digital logics to display and sensor system are demonstrated on skin in a customized form.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017NatSR...745328B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017NatSR...745328B"><span>Fully printable, strain-engineered electronic wrap for customizable soft electronics</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Byun, Junghwan; Lee, Byeongmoon; Oh, Eunho; Kim, Hyunjong; Kim, Sangwoo; Lee, Seunghwan; Hong, Yongtaek</p> <p>2017-03-01</p> <p>Rapid growth of stretchable electronics stimulates broad uses in multidisciplinary fields as well as industrial applications. However, existing technologies are unsuitable for implementing versatile applications involving adaptable system design and functions in a cost/time-effective way because of vacuum-conditioned, lithographically-predefined processes. Here, we present a methodology for a fully printable, strain-engineered electronic wrap as a universal strategy which makes it more feasible to implement various stretchable electronic systems with customizable layouts and functions. The key aspects involve inkjet-printed rigid island (PRI)-based stretchable platform technology and corresponding printing-based automated electronic functionalization methodology, the combination of which provides fully printed, customized layouts of stretchable electronic systems with simplified process. Specifically, well-controlled contact line pinning effect of printed polymer solution enables the formation of PRIs with tunable thickness; and surface strain analysis on those PRIs leads to the optimized stability and device-to-island fill factor of strain-engineered electronic wraps. Moreover, core techniques of image-based automated pinpointing, surface-mountable device based electronic functionalizing, and one-step interconnection networking of PRIs enable customized circuit design and adaptable functionalities. To exhibit the universality of our approach, multiple types of practical applications ranging from self-computable digital logics to display and sensor system are demonstrated on skin in a customized form.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5364427','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5364427"><span>Fully printable, strain-engineered electronic wrap for customizable soft electronics</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Byun, Junghwan; Lee, Byeongmoon; Oh, Eunho; Kim, Hyunjong; Kim, Sangwoo; Lee, Seunghwan; Hong, Yongtaek</p> <p>2017-01-01</p> <p>Rapid growth of stretchable electronics stimulates broad uses in multidisciplinary fields as well as industrial applications. However, existing technologies are unsuitable for implementing versatile applications involving adaptable system design and functions in a cost/time-effective way because of vacuum-conditioned, lithographically-predefined processes. Here, we present a methodology for a fully printable, strain-engineered electronic wrap as a universal strategy which makes it more feasible to implement various stretchable electronic systems with customizable layouts and functions. The key aspects involve inkjet-printed rigid island (PRI)-based stretchable platform technology and corresponding printing-based automated electronic functionalization methodology, the combination of which provides fully printed, customized layouts of stretchable electronic systems with simplified process. Specifically, well-controlled contact line pinning effect of printed polymer solution enables the formation of PRIs with tunable thickness; and surface strain analysis on those PRIs leads to the optimized stability and device-to-island fill factor of strain-engineered electronic wraps. Moreover, core techniques of image-based automated pinpointing, surface-mountable device based electronic functionalizing, and one-step interconnection networking of PRIs enable customized circuit design and adaptable functionalities. To exhibit the universality of our approach, multiple types of practical applications ranging from self-computable digital logics to display and sensor system are demonstrated on skin in a customized form. PMID:28338055</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2010PhRvB..81h5213F','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2010PhRvB..81h5213F"><span>Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3 : A hybrid functional and self-consistent GW+vertex-corrections study</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Franchini, C.; Sanna, A.; Marsman, M.; Kresse, G.</p> <p>2010-02-01</p> <p>BaBiO3 is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+ . Because of self-interaction errors, local- and semilocal-density functionals fail to describe the charge disproportionation quantitatively, yielding a too small structural distortion and no band gap. Using hybrid functionals, we obtain a satisfactory description of the structural, electronic, optical, and vibrational properties of BaBiO3 . The results obtained using GW (Green’s function G and screened Coulomb potential W) based schemes on top of hybrid functionals, including fully self-consistent GW calculations with vertex corrections in the dielectric screening, qualitatively confirm the Heyd-Scuseria-Ernzerhof picture but a systematic overestimation of the band gap by about 0.4 eV is observed.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5729044','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5729044"><span>Designed Proteins Induce the Formation of Nanocage-containing Extracellular Vesicles</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Votteler, Jörg; Ogohara, Cassandra; Yi, Sue; Hsia, Yang; Nattermann, Una; Belnap, David M.; King, Neil P.; Sundquist, Wesley I.</p> <p>2017-01-01</p> <p>Complex biological processes are often performed by self-organizing nanostructures comprising multiple classes of macromolecules, such as ribosomes (proteins and RNA) or enveloped viruses (proteins, nucleic acids, and lipids). Approaches have been developed for designing self-assembling structures consisting of either nucleic acids1,2 or proteins3–5, but strategies for engineering hybrid biological materials are only beginning to emerge6,7. Here, we describe the design of self-assembling protein nanocages that direct their own release from human cells inside small vesicles in a manner that resembles some viruses. We refer to these hybrid biomaterials as Enveloped Protein Nanocages (EPNs). Robust EPN biogenesis required protein sequence elements that encode three distinct functions: membrane binding, self-assembly, and recruitment of the Endosomal Sorting Complexes Required for Transport (ESCRT) machinery8. A variety of synthetic proteins with these functional elements induced EPN biogenesis, highlighting the modularity and generality of the design strategy. Biochemical and electron cryomicroscopic (cryo-EM) analyses revealed that one design, EPN-01, comprised small (~100 nm) vesicles containing multiple protein nanocages that closely matched the structure of the designed 60-subunit self-assembling scaffold9. EPNs that incorporated the vesicular stomatitis viral glycoprotein (VSV-G) could fuse with target cells and deliver their contents, thereby transferring cargoes from one cell to another. These studies show how proteins can be programmed to direct the formation of hybrid biological materials that perform complex tasks, and establish EPNs as a novel class of designed, modular, genetically-encoded nanomaterials that can transfer molecules between cells. PMID:27919066</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_21");'>21</a></li> <li><a href="#" onclick='return showDiv("page_22");'>22</a></li> <li class="active"><span>23</span></li> <li><a href="#" onclick='return showDiv("page_24");'>24</a></li> <li><a href="#" onclick='return showDiv("page_25");'>25</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_23 --> <div id="page_24" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_21");'>21</a></li> <li><a href="#" onclick='return showDiv("page_22");'>22</a></li> <li><a href="#" onclick='return showDiv("page_23");'>23</a></li> <li class="active"><span>24</span></li> <li><a href="#" onclick='return showDiv("page_25");'>25</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="461"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2014PhR...535..139A','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2014PhR...535..139A"><span>DNA-based nanobiostructured devices: The role of quasiperiodicity and correlation effects</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Albuquerque, E. L.; Fulco, U. L.; Freire, V. N.; Caetano, E. W. S.; Lyra, M. L.; de Moura, F. A. B. F.</p> <p>2014-02-01</p> <p>The purpose of this review is to present a comprehensive and up-to-date account of the main physical properties of DNA-based nanobiostructured devices, stressing the role played by their quasi-periodicity arrangement and correlation effects. Although the DNA-like molecule is usually described as a short-ranged correlated random ladder, artificial segments can be grown following quasiperiodic sequences as, for instance, the Fibonacci and Rudin-Shapiro ones. They have interesting properties like a complex fractal spectra of energy, which can be considered as their indelible mark, and collective properties that are not shared by their constituents. These collective properties are due to the presence of long-range correlations, which are expected to be reflected somehow in their various spectra (electronic transmission, density of states, etc.) defining another description of disorder. Although long-range correlations are responsible for the effective electronic transport at specific resonant energies of finite DNA segments, much of the anomalous spread of an initially localized electron wave-packet can be accounted by short-range pair correlations, suggesting that an approach based on the inclusion of further short-range correlations on the nucleotide distribution leads to an adequate description of the electronic properties of DNA segments. The introduction of defects may generate states within the gap, and substantially improves the conductance, specially of finite branches. They usually become exponentially localized for any amount of disorder, and have the property to tailor the electronic transport properties of DNA-based nanoelectronic devices. In particular, symmetric and antisymmetric correlations have quite distinct influence on the nature of the electronic states, and a diluted distribution of defects lead to an anomalous diffusion of the electronic wave-packet. Nonlinear contributions, arising from the coupling between electrons and the molecular vibrations, promote an electronic self-trapping, thus opening up the possibility of controlling the spreading of the electronic density by an external field. The main features of DNA-based nanobiostructured devices presented in this review will include their electronic density of states, energy profiles, thermodynamic properties, localization, correlation effects, scale laws, fractal and multifractal analysis, and anhydrous crystals of their bases, among others. New features, like other nanobiostructured devices, as well as the future directions in this field are also presented and discussed.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1327076-ram-scb-simulations-electron-transport-plasma-wave-scattering-during-october-double-dip-storm','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1327076-ram-scb-simulations-electron-transport-plasma-wave-scattering-during-october-double-dip-storm"><span>RAM-SCB simulations of electron transport and plasma wave scattering during the October 2012 “double-dip” storm</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Jordanova, Vania Koleva; Tu, Weichao; Chen, Yue; ...</p> <p>2016-09-01</p> <p>Here, mechanisms for electron injection, trapping, and loss in the near-Earth space environment are investigated during the October 2012 “double-dip” storm using our magnetically self-consistent ring current model (RAM-SCB). Pitch angle and energy scattering are included for the first time in RAM-SCB using L and magnetic local time (MLT) dependent event-specific chorus wave models inferred from NOAA POES and Van Allen Probes EMFISIS observations. The dynamics of the source (~10s keV) and seed (~100s keV) populations of the radiation belts simulated with RAM-SCB is compared with Van Allen Probes MagEIS observations in the morning sector and with measurements from NOAA-15more » satellite in the predawn and afternoon MLT sectors. We find that although the low-energy (E < 100 keV) electron fluxes are in good agreement with observations, increasing significantly by magnetospheric convection during both SYM-H dips while decreasing during the intermediate recovery phase, the injection of high-energy electrons is underestimated by this mechanism throughout the storm. Local acceleration by chorus waves intensifies the electron fluxes at E ≥ 50 keV considerably and RAM-SCB simulations overestimate the observed trapped fluxes by more than an order of magnitude; the simulated with RAM-SCB precipitating fluxes are weaker and their temporal and spatial evolution agree well with POES/MEPED data.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/1327076-ram-scb-simulations-electron-transport-plasma-wave-scattering-during-october-double-dip-storm','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/1327076-ram-scb-simulations-electron-transport-plasma-wave-scattering-during-october-double-dip-storm"><span>RAM-SCB simulations of electron transport and plasma wave scattering during the October 2012 “double-dip” storm</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Jordanova, Vania Koleva; Tu, Weichao; Chen, Yue</p> <p></p> <p>Here, mechanisms for electron injection, trapping, and loss in the near-Earth space environment are investigated during the October 2012 “double-dip” storm using our magnetically self-consistent ring current model (RAM-SCB). Pitch angle and energy scattering are included for the first time in RAM-SCB using L and magnetic local time (MLT) dependent event-specific chorus wave models inferred from NOAA POES and Van Allen Probes EMFISIS observations. The dynamics of the source (~10s keV) and seed (~100s keV) populations of the radiation belts simulated with RAM-SCB is compared with Van Allen Probes MagEIS observations in the morning sector and with measurements from NOAA-15more » satellite in the predawn and afternoon MLT sectors. We find that although the low-energy (E < 100 keV) electron fluxes are in good agreement with observations, increasing significantly by magnetospheric convection during both SYM-H dips while decreasing during the intermediate recovery phase, the injection of high-energy electrons is underestimated by this mechanism throughout the storm. Local acceleration by chorus waves intensifies the electron fluxes at E ≥ 50 keV considerably and RAM-SCB simulations overestimate the observed trapped fluxes by more than an order of magnitude; the simulated with RAM-SCB precipitating fluxes are weaker and their temporal and spatial evolution agree well with POES/MEPED data.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/18845230','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/18845230"><span>ESR studies on the influence of physiological dissolution and digestion media on the lipid phase characteristics of SEDDS and SEDDS pellets.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Abdalla, Ahmed; Mäder, Karsten</p> <p>2009-02-09</p> <p>The aim of the current study is the evaluation of a recently optimized SEDDS, composed of Solutol HS15 and medium chain glycerides, and self-emulsifying pellets by means of ESR. Tempol-benzoate (TB)-loaded SEDDS were produced and electron spin resonance (ESR) spectroscopy was used to evaluate the diluted self-emulsifying mixtures. Moreover, ESR in vitro digestion experiments were carried out to have an insight on the characteristics of the different phases formed during the digestion process and to evaluate the distribution and the localization of TB in these phases. In addition, self-emulsifying pellets were produced using nitroxide-loaded SEDDS and the microenvironment within the pellets during release process was monitored in an online process using ESR spectroscopy. After dilution of nitroxide-loaded SEDDS, the percent of TB localized in the lipophilic compartment was decreasing with increasing the surfactant fraction in the mixture. Moreover, it was found that different phases with variable viscosity and polarity were produced as a result of the enzymatic digestion of SEDDS in physiologically relevant media. This change in lipid composition has largely affected the distribution and the localization of the spin probe during the digestion process. A rapid increase in the mobility of the spin probe inside the pellets was noticed after exposure to the release media. Additionally, TB was localized within the self-emulsifying mixture environment for the time of the experiment. ESR is considered a powerful non-invasive tool to assess the microenvironment of the diluted SEDDS and to monitor in vitro digestion process. Digestion induces a change in lipid composition which can affect the solubilization capacity of the administered drug. Therefore, monitoring in vitro digestion process using ESR spectroscopy will help in providing greater understanding of the interaction between the administered drug and the digested lipid vehicles.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29166084','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29166084"><span>On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Aray, Yosslen; Paredes, Ricardo; Álvarez, Luis Javier; Martiz, Alejandro</p> <p>2017-06-14</p> <p>The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such as α-Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au, was studied using a localized electrons detector defined in the local moment representation. Our results clearly show an opposite pattern of the electron density localization for the cubic ceramic and transition metal materials. It was found that, for the elemental ceramic materials, the zone of low electron localization is very small and is mainly localized on the atomic basin edges. On the contrary, for the transition metals, there are low-valued localized electrons detector isocontours defining a zone of highly delocalized electrons that extends throughout the material. We have found that the best conductors are those in which the electron density at this low-value zone is the lowest.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1168440-damage-threshold-platinum-coating-used-optics-self-seeding-soft-ray-free-electron-laser','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1168440-damage-threshold-platinum-coating-used-optics-self-seeding-soft-ray-free-electron-laser"><span>Damage threshold of platinum coating used for optics for self-seeding of soft x-ray free electron laser</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Krzywinski, Jacek; Cocco, Daniele; Moeller, Stefan; ...</p> <p>2015-02-23</p> <p>We investigated the experimental damage threshold of platinum coating on a silicon substrate illuminated by soft x-ray radiation at grazing incidence angle of 2.1 deg. The coating was the same as the blazed grating used for the soft X-ray self-seeding optics of the Linac Coherent Light Source free electron laser. The irradiation condition was chosen such that the absorbed dose was similar to the maximum dose expected for the grating. The expected dose was simulated by solving the Helmholtz equation in non-homogenous media. The experiment was performed at 900 eV photon energy for both single pulse and multi-shot conditions. Wemore » have not observed single shot damage. This corresponds to a single shot damage threshold being higher than 3 J/cm 2. The multiple shot damage threshold measured for 10 shots and about 600 shots was determined to be 0.95 J/cm 2 and 0.75 J/cm 2 respectively. The damage threshold occurred at an instantaneous dose which is higher that the melt dose of platinum.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/24407042','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/24407042"><span>Tuning of polarization sensitivity in closely stacked trilayer InAs/GaAs quantum dots induced by overgrowth dynamics.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Tasco, Vittorianna; Usman, Muhammad; De Giorgi, Milena; Passaseo, Adriana</p> <p>2014-02-07</p> <p>Tailoring of electronic and optical properties of self-assembled InAs quantum dots (QDs) is a critical limit for the design of several QD-based optoelectronic devices operating in the telecom frequency range. We describe how fine control of the strain-induced surface kinetics during the growth of vertically stacked multiple layers of QDs allows for the engineering of their self-organization process. Most noticeably, this study shows that the underlying strain field induced along a QD stack can be modulated and controlled by time-dependent intermixing and segregation effects occurring after capping with a GaAs spacer. This leads to a drastic increase of the TM/TE polarization ratio of emitted light, not accessible from conventional growth parameters. Our detailed experimental measurements, supported by comprehensive multi-million atom simulations of strain, electronic and optical properties, provide in-depth analysis of the grown QD samples allowing us to give a clear picture of the atomic scale phenomena affecting the proposed growth dynamics and consequent QD polarization response.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2010PhRvB..82d5108J','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2010PhRvB..82d5108J"><span>First-principles modeling of localized d states with the GW@LDA+U approach</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick; Scheffler, Matthias</p> <p>2010-07-01</p> <p>First-principles modeling of systems with localized d states is currently a great challenge in condensed-matter physics. Density-functional theory in the standard local-density approximation (LDA) proves to be problematic. This can be partly overcome by including local Hubbard U corrections (LDA+U) but itinerant states are still treated on the LDA level. Many-body perturbation theory in the GW approach offers both a quasiparticle perspective (appropriate for itinerant states) and an exact treatment of exchange (appropriate for localized states), and is therefore promising for these systems. LDA+U has previously been viewed as an approximate GW scheme. We present here a derivation that is simpler and more general, starting from the static Coulomb-hole and screened exchange approximation to the GW self-energy. Following our previous work for f -electron systems [H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 102, 126403 (2009)10.1103/PhysRevLett.102.126403] we conduct a systematic investigation of the GW method based on LDA+U(GW@LDA+U) , as implemented in our recently developed all-electron GW code FHI-gap (Green’s function with augmented plane waves) for a series of prototypical d -electron systems: (1) ScN with empty d states, (2) ZnS with semicore d states, and (3) late transition-metal oxides (MnO, FeO, CoO, and NiO) with partially occupied d states. We show that for ZnS and ScN, the GW band gaps only weakly depend on U but for the other transition-metal oxides the dependence on U is as strong as in LDA+U . These different trends can be understood in terms of changes in the hybridization and screening. Our work demonstrates that GW@LDA+U with “physical” values of U provides a balanced and accurate description of both localized and itinerant states.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/pages/biblio/1208603-simultaneous-orientation-thickness-mapping-transmission-electron-microscopy','SCIGOV-DOEP'); return false;" href="https://www.osti.gov/pages/biblio/1208603-simultaneous-orientation-thickness-mapping-transmission-electron-microscopy"><span>Simultaneous orientation and thickness mapping in transmission electron microscopy</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/pages">DOE PAGES</a></p> <p>Tyutyunnikov, Dmitry; Özdöl, V. Burak; Koch, Christoph T.</p> <p>2014-12-04</p> <p>In this paper we introduce an approach for simultaneous thickness and orientation mapping of crystalline samples by means of transmission electron microscopy. We show that local thickness and orientation values can be extracted from experimental dark-field (DF) image data acquired at different specimen tilts. The method has been implemented to automatically acquire the necessary data and then map thickness and crystal orientation for a given region of interest. We have applied this technique to a specimen prepared from a commercial semiconductor device, containing multiple 22 nm technology transistor structures. The performance and limitations of our method are discussed and comparedmore » to those of other techniques available.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/servlets/purl/986492','SCIGOV-STC'); return false;" href="https://www.osti.gov/servlets/purl/986492"><span>Iterative Self-Dual Reconstruction on Radar Image Recovery</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Martins, Charles; Medeiros, Fatima; Ushizima, Daniela</p> <p>2010-05-21</p> <p>Imaging systems as ultrasound, sonar, laser and synthetic aperture radar (SAR) are subjected to speckle noise during image acquisition. Before analyzing these images, it is often necessary to remove the speckle noise using filters. We combine properties of two mathematical morphology filters with speckle statistics to propose a signal-dependent noise filter to multiplicative noise. We describe a multiscale scheme that preserves sharp edges while it smooths homogeneous areas, by combining local statistics with two mathematical morphology filters: the alternating sequential and the self-dual reconstruction algorithms. The experimental results show that the proposed approach is less sensitive to varying window sizesmore » when applied to simulated and real SAR images in comparison with standard filters.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5447876','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=5447876"><span>Immunogold scanning electron microscopy can reveal the polysaccharide architecture of xylem cell walls</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Sun, Yuliang; Juzenas, Kevin</p> <p>2017-01-01</p> <p>Abstract Immunofluorescence microscopy (IFM) and immunogold transmission electron microscopy (TEM) are the two main techniques commonly used to detect polysaccharides in plant cell walls. Both are important in localizing cell wall polysaccharides, but both have major limitations, such as low resolution in IFM and restricted sample size for immunogold TEM. In this study, we have developed a robust technique that combines immunocytochemistry with scanning electron microscopy (SEM) to study cell wall polysaccharide architecture in xylem cells at high resolution over large areas of sample. Using multiple cell wall monoclonal antibodies (mAbs), this immunogold SEM technique reliably localized groups of hemicellulosic and pectic polysaccharides in the cell walls of five different xylem structures (vessel elements, fibers, axial and ray parenchyma cells, and tyloses). This demonstrates its important advantages over the other two methods for studying cell wall polysaccharide composition and distribution in these structures. In addition, it can show the three-dimensional distribution of a polysaccharide group in the vessel lateral wall and the polysaccharide components in the cell wall of developing tyloses. This technique, therefore, should be valuable for understanding the cell wall polysaccharide composition, architecture and functions of diverse cell types. PMID:28398585</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018PhPl...25e3103F','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018PhPl...25e3103F"><span>Electron self-injection in the donut bubble wakefield</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Firouzjaei, Ali Shekari; Shokri, Babak</p> <p>2018-05-01</p> <p>We investigate electron self-injection in a donut bubble wakefield driven by a Laguerre-Gauss laser pulse. The present work discusses the electron capture by modeling the analytical donut bubble field. We discuss the self-injection of the electrons from plasma for various initial conditions and then compare the results. We show that the donut bubble can trap plasma electrons forming a hollow beam. We present the phase spaces and longitudinal momentum evolution for the trapped electrons in the bubble and discuss their characteristic behaviors and stability. It will be shown that the electrons self-injected in the front are ideal for applications in which a good stability and low energy spread are essential.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017APS..DPPU11096N','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017APS..DPPU11096N"><span>Imaging of laboratory magnetospheric plasmas using coherence imaging technique</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Nishiura, Masaki; Takahashi, Noriki; Yoshida, Zensho; Nakamura, Kaori; Kawazura, Yohei; Kenmochi, Naoki; Nakatsuka, Masataka; Sugata, Tetsuya; Katsura, Shotaro; Howard, John</p> <p>2017-10-01</p> <p>The ring trap 1 (RT-1) device creates a laboratory magnetosphere for the studies on plasma physics and advanced nuclear fusion. A levitated superconducting coil produces magnetic dipole fields that realize a high beta plasma confinement that is motivated by self-organized plasmas in planetary magnetospheres. The electron cyclotron resonance heating (ECRH) with 8.2 GHz and 50 kW produces the plasmas with hot electrons in a few ten keV range. The electrons contribute to the local electron beta that exceeded 1 in RT-1. For the ion heating, ion cyclotron range of frequencies (ICRF) heating with 2-4 MHz and 10 kW has been performed in RT-1. The radial profile of ion temperature by a spectroscopic measurement indicates the signature of ion heating. In the holistic point of view, a coherence imaging system has been implemented for imaging the entire ion dynamics in the laboratory magnetosphere. The diagnostic system and obtained results will be presented.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015APS..DPPBO8005T','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015APS..DPPBO8005T"><span>Non-Maxwellian electron distributions by direct laser acceleration in near-critical plasmas</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Toncian, T.; Wang, C.; Arefiev, A.; McCary, E.; Meadows, A.; Blakeney, J.; Chester, C.; Roycroft, R.; Fu, H.; Yan, X. Q.; Schreiber, J.; Pomerantz, I.; Quevedo, H.; Dyer, G.; Gaul, E.; Ditmire, T.; Hegelich, B. M.</p> <p>2015-11-01</p> <p>The irradiation of few nm thick targets by a finite-contrast high-intensity short-pulse laser results in a strong pre-expansion of these targets at the arrival time of the main pulse. The targets will decompress to near and lower than critical electron densities plasmas extending over lengths of few micrometers. The laser-matter interaction of the main pulse with such a highly localized but inhomogeneous the target leads to the generation of a channel and further self focussing of the laser beam. As measured in a experiment conducted with the GHOST laser system at UT Austin, 2D PIC simulations predict Direct Laser Acceleration of non-Maxwellian electron distribution in the laser propagation direction for such targets. The hereby high density electron bunches have potential applications as injector beams for a further wakefield acceleration stage. This work was supported by NNSA cooperative agreement DE-NA0002008, the DARPA's PULSE program (12-63-PULSE-FP014) and the AFOSR (FA9550-14-1-0045).</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://hdl.handle.net/2060/19730012885','NASA-TRS'); return false;" href="http://hdl.handle.net/2060/19730012885"><span>Electron avalanche structure determined by random walk theory</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Englert, G. W.</p> <p>1973-01-01</p> <p>A self-consistent avalanche solution which accounts for collective long range Coulomb interactions as well as short range elastic and inelastic collisions between electrons and background atoms is made possible by a random walk technique. Results show that the electric field patterns in the early formation stages of avalanches in helium are close to those obtained from theory based on constant transport coefficients. Regions of maximum and minimum induced electrostatic potential phi are located on the axis of symmetry and within the volume covered by the electron swarm. As formation time continues, however, the region of minimum phi moves to slightly higher radii and the electric field between the extrema becomes somewhat erratic. In the intermediate formation periods the avalanche growth is slightly retarded by the high concentration of ions in the tail which oppose the external electric field. Eventually the formation of ions and electrons in the localized regions of high field strength more than offset this effect causing a very abrupt increase in avalanche growth.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2009PhDT........64J','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2009PhDT........64J"><span>Self-assembled phase-change nanowire for nonvolatile electronic memory</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Jung, Yeonwoong</p> <p></p> <p>One of the most important subjects in nanosciences is to identify and exploit the relationship between size and structural/physical properties of materials and to explore novel material properties at a small-length scale. Scale-down of materials is not only advantageous in realizing miniaturized devices but nanometer-sized materials often exhibit intriguing physical/chemical properties that greatly differ from their bulk counterparts. This dissertation studies self-assembled phase-change nanowires for future nonvolatile electronic memories, mainly focusing on their size-dependent memory switching properties. Owing to the one-dimensional, unique geometry coupled with the small and tunable sizes, bottom-designed nanowires offer great opportunities in terms for both fundamental science and practical engineering perspectives, which would be difficult to realize in conventional top-down based approaches. We synthesized chalcogenide phase-change nanowires of different compositions and sizes, and studied their electronic memory switching owing to the structural change between crystalline and amorphous phases. In particular, we investigated nanowire size-dependent memory switching parameters, including writing current, power consumption, and data retention times, as well as studying composition-dependent electronic properties. The observed size and composition-dependent switching and recrystallization kinetics are explained based on the heat transport model and heterogeneous nucleation theories, which help to design phase-change materials with better properties. Moreover, we configured unconventional heterostructured phase-change nanowire memories and studied their multiple memory states in single nanowire devices. Finally, by combining in-situ/ex-situ electron microscopy techniques and electrical measurements, we characterized the structural states involved in electrically-driven phase-change in order to understand the atomistic mechanism that governs the electronic memory switching through phase-change.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2017APS..DPPUM9005J','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2017APS..DPPUM9005J"><span>FLARE: A New User Facility for Laboratory Studies of Multiple-Scale Physics of Magnetic Reconnection and Related Phenomena in Heliophysics and Astrophysics</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Ji, H.; Bhattacharjee, A.; Goodman, A.; Prager, S.; Daughton, W.; Cutler, R.; Fox, W.; Hoffmann, F.; Kalish, M.; Kozub, T.; Jara-Almonte, J.; Myers, C.; Ren, Y.; Sloboda, P.; Yamada, M.; Yoo, J.; Bale, S. D.; Carter, T.; Dorfman, S.; Drake, J.; Egedal, J.; Sarff, J.; Wallace, J.</p> <p>2017-10-01</p> <p>The FLARE device (Facility for Laboratory Reconnection Experiments; flare.pppl.gov) is a new laboratory experiment under construction at Princeton with first plasmas expected in the fall of 2017, based on the design of Magnetic Reconnection Experiment (MRX; mrx.pppl.gov) with much extended parameter ranges. Its main objective is to provide an experimental platform for the studies of magnetic reconnection and related phenomena in the multiple X-line regimes directly relevant to space, solar, astrophysical and fusion plasmas. The main diagnostics is an extensive set of magnetic probe arrays, simultaneously covering multiple scales from local electron scales ( 2 mm), to intermediate ion scales ( 10 cm), and global MHD scales ( 1 m). Specific example space physics topics which can be studied on FLARE will be discussed.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2018ApSS..427..126F','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2018ApSS..427..126F"><span>Multicomponent patterned ultrathin carbon nanomembranes by laser ablation</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Frese, Natalie; Scherr, Julian; Beyer, André; Terfort, Andreas; Gölzhäuser, Armin; Hampp, Norbert; Rhinow, Daniel</p> <p>2018-01-01</p> <p>Carbon nanomembranes (CNMs) are a class of two-dimensional materials, which are obtained by electron beam-induced crosslinking of aromatic self-assembled monolayers (SAMs) on solid substrates. CNMs made from a single type of precursor molecule are uniform with homogeneous chemical and physical properties. We have developed a method for the fabrication of internally patterned CNMs resembling a key feature of biological membranes. Direct laser patterning is used to obtain multicomponent patterned SAMs on gold, which are subsequently crosslinked by electron irradiation. We demonstrate that the structure of internally patterned CNMs is preserved upon transfer to different substrates. The method enables rapid fabrication of patterned 2D materials with local variations in chemical and physical properties on the micrometer to centimeter scale.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://ntrs.nasa.gov/search.jsp?R=19870032770&hterms=Supercritical+fluid&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D80%26Ntt%3DSupercritical%2Bfluid','NASA-TRS'); return false;" href="https://ntrs.nasa.gov/search.jsp?R=19870032770&hterms=Supercritical+fluid&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D80%26Ntt%3DSupercritical%2Bfluid"><span>The resolved layer of a collisionless, high beta, supercritical, quasi-perpendicular shock wave. I - Rankine-Hugoniot geometry, currents, and stationarity</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Scudder, J. D.; Aggson, T. L.; Mangeney, A.; Lacombe, C.; Harvey, C. C.</p> <p>1986-01-01</p> <p>Data collected by the ISEE dual-spacecraft mission (on November 7, 1977) on a slowly moving, supercritical, high-beta, quasi-perpendicular bow shock are presented, and the local geometry, spatial scales, and stationarity of this shock wave are assessed in a self-consistent Rankine-Hugoniot-constrained frame of reference. Included are spatial profiles of the ac and dc magnetic and electric fields, electron and proton fluid velocities, current densities, electron and proton number densities, temperatures, pressures, and partial densities of the reflected protons. The observed layer profile is shown to be nearly phase standing and one-dimensional in a Rankine-Hugoniot frame, empirically determined by the magnetofluid parameters outside the layer proper.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22113409-response-comment-three-dimensional-numerical-investigation-electron-transport-rotating-spoke-cylindrical-anode-layer-hall-plasma-accelerator-phys-plasmas','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22113409-response-comment-three-dimensional-numerical-investigation-electron-transport-rotating-spoke-cylindrical-anode-layer-hall-plasma-accelerator-phys-plasmas"><span>Response to 'Comment on 'Three-dimensional numerical investigation of electron transport with rotating spoke in a cylindrical anode layer Hall plasma accelerator''[Phys. Plasmas 20, 014701 (2013)</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Tang, D. L.; Qiu, X. M.; Geng, S. F.</p> <p></p> <p>The numerical simulation described in our paper [D. L. Tang et al., Phys. Plasmas 19, 073519 (2012)] shows a rotating dense plasma structure, which is the critical characteristic of the rotating spoke. The simulated rotating spoke has a frequency of 12.5 MHz with a rotational speed of {approx}1.0 Multiplication-Sign 10{sup 6} m/s on the surface of the anode. Accompanied by the almost uniform azimuthal ion distribution, the non-axisymmetric electron distribution introduces two azimuthal electric fields with opposite directions. The azimuthal electric fields have the same rotational frequency and speed together with the rotating spoke. The azimuthal electric fields excite themore » axial electron drift upstream and downstream due to the additional E{sub {theta}} x B field and then the axial shear flow is generated. The axial local charge separation induced by the axial shear electron flow may be compensated by the azimuthal electron transport, finally resulting in the azimuthal electric field rotation and electron transport with the rotating spoke.« less</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_21");'>21</a></li> <li><a href="#" onclick='return showDiv("page_22");'>22</a></li> <li><a href="#" onclick='return showDiv("page_23");'>23</a></li> <li class="active"><span>24</span></li> <li><a href="#" onclick='return showDiv("page_25");'>25</a></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_24 --> <div id="page_25" class="hiddenDiv"> <div class="row"> <div class="col-sm-12"> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_21");'>21</a></li> <li><a href="#" onclick='return showDiv("page_22");'>22</a></li> <li><a href="#" onclick='return showDiv("page_23");'>23</a></li> <li><a href="#" onclick='return showDiv("page_24");'>24</a></li> <li class="active"><span>25</span></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div> </div> <div class="row"> <div class="col-sm-12"> <ol class="result-class" start="481"> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22365413-fourier-analysis-blazar-variability','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22365413-fourier-analysis-blazar-variability"><span>Fourier analysis of blazar variability</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Finke, Justin D.; Becker, Peter A., E-mail: justin.finke@nrl.navy.mil</p> <p></p> <p>Blazars display strong variability on multiple timescales and in multiple radiation bands. Their variability is often characterized by power spectral densities (PSDs) and time lags plotted as functions of the Fourier frequency. We develop a new theoretical model based on the analysis of the electron transport (continuity) equation, carried out in the Fourier domain. The continuity equation includes electron cooling and escape, and a derivation of the emission properties includes light travel time effects associated with a radiating blob in a relativistic jet. The model successfully reproduces the general shapes of the observed PSDs and predicts specific PSD and timemore » lag behaviors associated with variability in the synchrotron, synchrotron self-Compton, and external Compton emission components, from submillimeter to γ-rays. We discuss applications to BL Lacertae objects and to flat-spectrum radio quasars (FSRQs), where there are hints that some of the predicted features have already been observed. We also find that FSRQs should have steeper γ-ray PSD power-law indices than BL Lac objects at Fourier frequencies ≲ 10{sup –4} Hz, in qualitative agreement with previously reported observations by the Fermi Large Area Telescope.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/25383798','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/25383798"><span>Atomically thin heterostructures based on single-layer tungsten diselenide and graphene.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Lin, Yu-Chuan; Chang, Chih-Yuan S; Ghosh, Ram Krishna; Li, Jie; Zhu, Hui; Addou, Rafik; Diaconescu, Bogdan; Ohta, Taisuke; Peng, Xin; Lu, Ning; Kim, Moon J; Robinson, Jeremy T; Wallace, Robert M; Mayer, Theresa S; Datta, Suman; Li, Lain-Jong; Robinson, Joshua A</p> <p>2014-12-10</p> <p>Heterogeneous engineering of two-dimensional layered materials, including metallic graphene and semiconducting transition metal dichalcogenides, presents an exciting opportunity to produce highly tunable electronic and optoelectronic systems. In order to engineer pristine layers and their interfaces, epitaxial growth of such heterostructures is required. We report the direct growth of crystalline, monolayer tungsten diselenide (WSe2) on epitaxial graphene (EG) grown from silicon carbide. Raman spectroscopy, photoluminescence, and scanning tunneling microscopy confirm high-quality WSe2 monolayers, whereas transmission electron microscopy shows an atomically sharp interface, and low energy electron diffraction confirms near perfect orientation between WSe2 and EG. Vertical transport measurements across the WSe2/EG heterostructure provides evidence that an additional barrier to carrier transport beyond the expected WSe2/EG band offset exists due to the interlayer gap, which is supported by theoretical local density of states (LDOS) calculations using self-consistent density functional theory (DFT) and nonequilibrium Green's function (NEGF).</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/1992NucFu..32.1064B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/1992NucFu..32.1064B"><span>LETTER: Test of Te profile invariance by sensitivity studies</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Becker, G.</p> <p>1992-06-01</p> <p>The response of the electron temperature profile shape to variations of the electron heating and density profiles is investigated in different confinement regimes. It is shown that the changes in rTe = -Te/(dTe/dr) exceed the measurement error if the shape of the electron heat diffusivity χe(r) is kept fixed. The observed constancy of rTe(r) in the outer half of the plasma is incompatible with such a fixed χe(r) shape, i.e., a Te profile constraining mechanism must be present. Local transport laws of the form χe varies as rTe-α with α gtrsim 4 and χe propto (dTe/dr)α with α >= 2 yield the experimental stiffness of the Te(r) shape but conflict with empirical χe scalings. These results support the model of a self-organizing and adjusting χe(r) causing Te profile invariance</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22415664-orbital-relaxation-effects-kohnsham-frontier-orbital-energies-density-functional-theory','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22415664-orbital-relaxation-effects-kohnsham-frontier-orbital-energies-density-functional-theory"><span>Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Zhang, DaDi; Zheng, Xiao, E-mail: xz58@ustc.edu.cn; Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026</p> <p>2015-04-21</p> <p>We explore effects of orbital relaxation on Kohn–Sham frontier orbital energies in density functional theory by using a nonempirical scaling correction approach developed in Zheng et al. [J. Chem. Phys. 138, 174105 (2013)]. Relaxation of Kohn–Sham orbitals upon addition/removal of a fractional number of electrons to/from a finite system is determined by a systematic perturbative treatment. The information of orbital relaxation is then used to improve the accuracy of predicted Kohn–Sham frontier orbital energies by Hartree–Fock, local density approximation, and generalized gradient approximation methods. The results clearly highlight the significance of capturing the orbital relaxation effects. Moreover, the proposed scalingmore » correction approach provides a useful way of computing derivative gaps and Fukui quantities of N-electron finite systems (N is an integer), without the need to perform self-consistent-field calculations for (N ± 1)-electron systems.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22305954-ab-initio-calculations-electronic-transport-structural-properties-boron-phosphide','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22305954-ab-initio-calculations-electronic-transport-structural-properties-boron-phosphide"><span>Ab-initio calculations of electronic, transport, and structural properties of boron phosphide</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.</p> <p>2014-09-14</p> <p>We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus,more » 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2010JAP...108h3510M','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2010JAP...108h3510M"><span>Electronic and optical properties of GaN/AlN quantum dots on Si(111) subject to in-plane uniaxial stresses and variable excitation</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Moshe, O.; Rich, D. H.; Birner, S.; Povolotskyi, M.; Damilano, B.; Massies, J.</p> <p>2010-10-01</p> <p>We have studied the excitation- and polarization-dependent optical properties of GaN/AlN self-assembled quantum dots (QDs) grown on Si(111) substrates. Ensembles of QDs were subject to various external stress configurations that resulted from the thermal expansion coefficient mismatch between the GaN/AlN layers and the Si(111) substrate and ranged from in-plane uniaxial stress, primarily along the ⟨112¯0⟩ directions, to in-plane biaxial stress, having magnitudes ranging from 20-30 kbar. Limited regions of uniaxial stress were obtained by exploiting naturally occurring microcracks that form during the postgrowth cooling. These microcracks act as stressors in order to create the highly localized regions of uniaxial stress. The local strain tensors for such QDs, which are subject to an interfacial stress perturbation, have been determined by modeling the dependence of the QD excitonic transition energy on the interfacial stress. Cathodoluminescence (CL) measurements of the excitonic transitions exhibit an in-plane linear polarization anisotropy in close proximity to microcracks. The polarization anisotropy is strongly dependent on the sample temperature and the electron beam excitation conditions used to excite the QD ensemble. Localized CL spectroscopy of the QDs exhibits emissions from both the ground and excited states, whose relative contributions depend on the level of excitation and temperature. Experimental results indicate that the polarization anisotropy vanishes at high temperatures (˜300 K) with an increasing excitation of the QDs, while the anisotropy decreases more slowly with excitation at low temperatures (˜60 K). A theoretical modeling of the effect of carrier filling on the polarization anisotropy and the excitonic transition energy was performed, as based on three-dimensional self-consistent solutions of the Schrödinger and Poisson equations using the 6×6 kṡp and effective mass methods for calculations of the e-h wave functions and electron and hole quasi-Fermi levels for varying levels of state filling. We attribute carrier filling and a thermal excitation of holes into higher energy QD hole states during excitation to account for the observed gradual decrease in the polarization anisotropy with an increasing electron-hole pair excitation density at T =300 K.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29691208','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29691208"><span>The Use of Digital and Remote Communication Technologies as a Tool for Multiple Sclerosis Management: Narrative Review.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Marziniak, Martin; Brichetto, Giampaolo; Feys, Peter; Meyding-Lamadé, Uta; Vernon, Karen; Meuth, Sven G</p> <p>2018-04-24</p> <p>Despite recent advances in multiple sclerosis (MS) care, many patients only infrequently access health care services, or are unable to access them easily, for reasons such as mobility restrictions, travel costs, consultation and treatment time constraints, and a lack of locally available MS expert services. Advances in mobile communications have led to the introduction of electronic health (eHealth) technologies, which are helping to improve both access to and the quality of health care services. As the Internet is now readily accessible through smart mobile devices, most people can take advantage of eHealth apps. The development of digital applications and remote communication technologies for patients with MS has increased rapidly in recent years. These apps are intended to complement traditional in-clinic approaches and can bring significant benefits to both patients with MS and health care providers (HCPs). For patients, such eHealth apps have been shown to improve outcomes and increase access to care, disease information, and support. These apps also help patients to participate actively in self-management, for example, by tracking adherence to treatment, changes in bladder and bowel habits, and activity and mood. For HCPs, MS eHealth solutions can simplify the multidisciplinary approaches needed to tailor MS management strategies to individual patients; facilitate remote monitoring of patient symptoms, adverse events, and outcomes; enable the efficient use of limited resources and clinic time; and potentially allow more timely intervention than is possible with scheduled face-to-face visits. These benefits are important because MS is a long-term, multifaceted chronic condition that requires ongoing monitoring, assessment, and management. We identified in the literature 28 eHealth solutions for patients with MS that fall within the four categories of screening and assessment, disease monitoring and self-management, treatment and rehabilitation, and advice and education. We review each solution, focusing on any clinical evidence supporting their use from prospective trials (including ASSESS MS, Deprexis, MSdialog, and the Multiple Sclerosis Performance Test) and consider the opportunities, barriers to adoption, and potential pitfalls of eHealth technologies in routine health care. ©Martin Marziniak, Giampaolo Brichetto, Peter Feys, Uta Meyding-Lamadé, Karen Vernon, Sven G. Meuth. Originally published in JMIR Rehabilitation and Assistive Technology (http://rehab.jmir.org), 24.04.2018.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22617459-electron-acoustic-rogue-waves-plasma-tribechetsalliscairns-distributed-electrons','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22617459-electron-acoustic-rogue-waves-plasma-tribechetsalliscairns-distributed-electrons"><span>Electron-acoustic rogue waves in a plasma with Tribeche–Tsallis–Cairns distributed electrons</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Merriche, Abderrzak; Tribeche, Mouloud, E-mail: mouloudtribeche@yahoo.fr; Algerian Academy of Sciences and Technologies, Algiers</p> <p>2017-01-15</p> <p>The problem of electron-acoustic (EA) rogue waves in a plasma consisting of fluid cold electrons, nonthermal nonextensive electrons and stationary ions, is addressed. A standard multiple scale method has been carried out to derive a nonlinear Schrödinger-like equation. The coefficients of dispersion and nonlinearity depend on the nonextensive and nonthermal parameters. The EA wave stability is analyzed. Interestingly, it is found that the wave number threshold, above which the EA wave modulational instability (MI) sets in, increases as the nonextensive parameter increases. As the nonthermal character of the electrons increases, the MI occurs at large wavelength. Moreover, it is shownmore » that as the nonextensive parameter increases, the EA rogue wave pulse grows while its width is narrowed. The amplitude of the EA rogue wave decreases with an increase of the number of energetic electrons. In the absence of nonthermal electrons, the nonextensive effects are more perceptible and more noticeable. In view of the crucial importance of rogue waves, our results can contribute to the understanding of localized electrostatic envelope excitations and underlying physical processes, that may occur in space as well as in laboratory plasmas.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://ntrs.nasa.gov/search.jsp?R=19990019267&hterms=self-organization&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D30%26Ntt%3Dself-organization','NASA-TRS'); return false;" href="https://ntrs.nasa.gov/search.jsp?R=19990019267&hterms=self-organization&qs=Ntx%3Dmode%2Bmatchall%26Ntk%3DAll%26N%3D0%26No%3D30%26Ntt%3Dself-organization"><span>Ecosystems and the Biosphere as Complex Adaptive Systems</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://ntrs.nasa.gov/search.jsp">NASA Technical Reports Server (NTRS)</a></p> <p>Levin, Simon A.</p> <p>1998-01-01</p> <p>Ecosystems are prototypical examples of complex adaptive systems, in which patterns at higher levels emerge from localized interactions and selection processes acting at lower levels. An essential aspect of such systems is nonlinearity, leading to historical dependency and multiple possible outcomes of dynamics. Given this, it is essential to determine the degree to which system features are determined by environmental conditions, and the degree to which they are the result of self-organization. Furthermore, given the multiple levels at which dynamics become apparent and at which selection can act, central issues relate to how evolution shapes ecosystems properties, and whether ecosystems become buffered to changes (more resilient) over their ecological and evolutionary development or proceed to critical states and the edge of chaos.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2015SPIE.9654E..1RS','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2015SPIE.9654E..1RS"><span>Plasma based optical guiding of an amplitude-modulated electromagnetic beam</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Singh, Mamta; Gupta, D. N.</p> <p>2015-06-01</p> <p>We propose the stronger optical guiding of an electromagnetic beam in a plasma by considering the amplitude modulation of the fundamental beam. With the advent of high power source of electromagnetic radiation, the electron velocity in a plasma may become quite large (comparable to the light velocity in free space). Thus, the effect of relativistic mass variation must be taken into account. The relativistic effect of the laser propagation in a plasma leads to self-focusing because of the dielectric constant of a plasma being an increasing function of the intensity. The ponderomotive force of the laser beam pushes the electrons out of the region of high intensity, which reduces the local electron density and increases the plasma dielectric function further, leading to even more selffocusing of the laser. In this work, we consider a short pulse laser of finite spot size as an amplitude modulation in time. Our findings show an efficient optical guiding mechanism based on amplitude modulation signal propagation in plasmas. Medium nonlinearity becomes stronger if an amplitude modulated beam is introduced, which contributes significantly in laser guiding in plasmas. Furthermore, the rate of laser self-focusing is increased with modulation index due the fact of stronger Kerr effect. The study related to amplitude modulated optical signal may be useful for communication technology.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2016JAP...120n5701N','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2016JAP...120n5701N"><span>Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola</p> <p>2016-10-01</p> <p>We present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses, and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from Γ to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 ± 0.02 eV. We thoroughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accurately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.osti.gov/biblio/22679875-electromagnetic-structure-electron-acceleration-shockshock-interaction','SCIGOV-STC'); return false;" href="https://www.osti.gov/biblio/22679875-electromagnetic-structure-electron-acceleration-shockshock-interaction"><span></span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.osti.gov/search">DOE Office of Scientific and Technical Information (OSTI.GOV)</a></p> <p>Nakanotani, Masaru; Matsukiyo, Shuichi; Hada, Tohru</p> <p></p> <p>A shock–shock interaction is investigated by using a one-dimensional full particle-in-cell simulation. The simulation reproduces the collision of two symmetrical high Mach number quasi-perpendicular shocks. The basic structure of the shocks and ion dynamics is similar to that obtained by previous hybrid simulations. The new aspects obtained here are as follows. Electrons are already strongly accelerated before the two shocks collide through multiple reflection. The reflected electrons self-generate waves upstream between the two shocks before they collide. The waves far upstream are generated through the right-hand resonant instability with the anomalous Doppler effect. The waves generated near the shock aremore » due to firehose instability and have much larger amplitudes than those due to the resonant instability. The high-energy electrons are efficiently scattered by the waves so that some of them gain large pitch angles. Those electrons can be easily reflected at the shock of the other side. The accelerated electrons form a power-law energy spectrum. Due to the accelerated electrons, the pressure of upstream electrons increases with time. This appears to cause the deceleration of the approaching shock speed. The accelerated electrons having sufficiently large Larmor radii are further accelerated through the similar mechanism working for ions when the two shocks are colliding.« less</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/26262355','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/26262355"><span>Curating and Integrating Data from Multiple Sources to Support Healthcare Analytics.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Ng, Kenney; Kakkanatt, Chris; Benigno, Michael; Thompson, Clay; Jackson, Margaret; Cahan, Amos; Zhu, Xinxin; Zhang, Ping; Huang, Paul</p> <p>2015-01-01</p> <p>As the volume and variety of healthcare related data continues to grow, the analysis and use of this data will increasingly depend on the ability to appropriately collect, curate and integrate disparate data from many different sources. We describe our approach to and highlight our experiences with the development of a robust data collection, curation and integration infrastructure that supports healthcare analytics. This system has been successfully applied to the processing of a variety of data types including clinical data from electronic health records and observational studies, genomic data, microbiomic data, self-reported data from surveys and self-tracked data from wearable devices from over 600 subjects. The curated data is currently being used to support healthcare analytic applications such as data visualization, patient stratification and predictive modeling.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/27273818','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/27273818"><span>Integration of Artificial Photosynthesis System for Enhanced Electronic Energy-Transfer Efficacy: A Case Study for Solar-Energy Driven Bioconversion of Carbon Dioxide to Methanol.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Ji, Xiaoyuan; Su, Zhiguo; Wang, Ping; Ma, Guanghui; Zhang, Songping</p> <p>2016-09-01</p> <p>Biocatalyzed artificial photosynthesis systems provide a promising strategy to store solar energy in a great variety of chemicals. However, the lack of direct interface between the light-capturing components and the oxidoreductase generally hinders the trafficking of the chemicals and photo-excited electrons into the active center of the redox biocatalysts. To address this problem, a completely integrated artificial photosynthesis system for enhanced electronic energy-transfer efficacy is reported by combining co-axial electrospinning/electrospray and layer-by-layer (LbL) self-assembly. The biocatalysis part including multiple oxidoreductases and coenzymes NAD(H) was in situ encapsulated inside the lumen polyelectrolyte-doped hollow nanofibers or microcapsules fabricated via co-axial electrospinning/electrospray; while the precise and spatial arrangement of the photocatalysis part, including electron mediator and photosensitizer for photo-regeneration of the coenzyme, was achieved by ion-exchange interaction-driven LbL self-assembly. The feasibility and advantages of this integrated artificial photosynthesis system is fully demonstrated by the catalyzed cascade reduction of CO2 to methanol by three dehydrogenases (formate, formaldehyde, and alcohol dehydrogenases), incorporating the photo-regeneration of NADH under visible-light irradiation. Compared to solution-based systems, the methanol yield increases from 35.6% to 90.6% using the integrated artificial photosynthesis. This work provides a novel platform for the efficient and sustained production of a broad range of chemicals and fuels from sunlight. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/21495666','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/21495666"><span>Quantum electron tunneling in respiratory complex I.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Hayashi, Tomoyuki; Stuchebrukhov, Alexei A</p> <p>2011-05-12</p> <p>We have simulated the atomistic details of electronic wiring of all Fe/S clusters in complex I, a key enzyme in the respiratory electron transport chain. The tunneling current theory of many-electron systems is applied to the broken-symmetry (BS) states of the protein at the ZINDO level. While the one-electron tunneling approximation is found to hold in electron tunneling between the antiferromagnetic binuclear and tetranuclear Fe/S clusters without major orbital or spin rearrangement of the core electrons, induced polarization of the core electrons contributes significantly to decrease the electron transfer rates to 19-56 %. Calculated tunneling energy is about 3 eV higher than Fermi level in the band gap of the protein, which supports that the mechanism of electron transfer is quantum mechanical tunneling, as in the rest of the electron transport chain. Resulting electron tunneling pathways consist of up to three key contributing protein residues between neighboring Fe/S clusters. A signature of the wave properties of electrons is observed as distinct quantum interferences when multiple tunneling pathways exist. In N6a-N6b, electron tunnels along different pathways depending on the involved BS states, suggesting possible fluctuations of the tunneling pathways driven by the local protein environment. The calculated distance dependence of the electron transfer rates with internal water molecules included is in good agreement with a reported phenomenological relation.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/29076297','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/29076297"><span>Recent Progress of Self-Powered Sensing Systems for Wearable Electronics.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Lou, Zheng; Li, La; Wang, Lili; Shen, Guozhen</p> <p>2017-12-01</p> <p>Wearable/flexible electronic sensing systems are considered to be one of the key technologies in the next generation of smart personal electronics. To realize personal portable devices with mobile electronics application, i.e., wearable electronic sensors that can work sustainably and continuously without an external power supply are highly desired. The recent progress and advantages of wearable self-powered electronic sensing systems for mobile or personal attachable health monitoring applications are presented. An overview of various types of wearable electronic sensors, including flexible tactile sensors, wearable image sensor array, biological and chemical sensor, temperature sensors, and multifunctional integrated sensing systems is provided. Self-powered sensing systems with integrated energy units are then discussed, separated as energy harvesting self-powered sensing systems, energy storage integrated sensing systems, and all-in-on integrated sensing systems. Finally, the future perspectives of self-powered sensing systems for wearable electronics are discussed. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3024678','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=3024678"><span>Imprinting self-assembled patterns of lines at a semiconductor surface, using heat, light, or electrons</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Harikumar, K. R.; McNab, Iain R.; Polanyi, John C.; Zabet-Khosousi, Amir; Hofer, Werner A.</p> <p>2011-01-01</p> <p>The fabrication of nano devices at surfaces makes conflicting demands of mobility for self-assembly (SA) and immobility for permanence. The solution proposed in earlier work from this laboratory involved pattern formation in physisorbed molecules by SA, followed by localized reaction to chemically imprint the pattern substantially unchanged, a procedure we termed molecular-scale imprinting (MSI). Here, as proof of generality we extended this procedure, previously applied to imprinting circles on Si(111)-7 × 7, to SA lines of 1-chloropentane (CP) on Si(100)-2 × 1. The physisorbed lines consisted of pairs of CP that grew perpendicular to the Si dimer rows, as shown by scanning tunneling microscopy and ab initio theory. Chemical reaction of these lines with the surface was triggered in separate experiments by three different modes of energization: heat, electrons, or light. In all cases the CP molecules underwent MSI with a Si atom beneath so that the physisorbed lines of CP pairs were imprinted as chemisorbed lines of Cl pairs. PMID:20798058</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4653194','PMC'); return false;" href="https://www.pubmedcentral.nih.gov/articlerender.fcgi?tool=pmcentrez&artid=4653194"><span>A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pmc">PubMed Central</a></p> <p>Reimers, Jeffrey R.; Panduwinata, Dwi; Visser, Johan; Chin, Yiing; Tang, Chunguang; Goerigk, Lars; Ford, Michael J.; Sintic, Maxine; Sum, Tze-Jing; Coenen, Michiel J. J.; Hendriksen, Bas L. M.; Elemans, Johannes A. A. W.; Hush, Noel S.; Crossley, Maxwell J.</p> <p>2015-01-01</p> <p>Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate−molecule interactions (e.g., −100 kcal mol−1 to −150 kcal mol−1 for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70–110 kcal mol−1) and entropy effects (25–40 kcal mol−1 at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations. PMID:26512115</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('https://www.ncbi.nlm.nih.gov/pubmed/23895675','PUBMED'); return false;" href="https://www.ncbi.nlm.nih.gov/pubmed/23895675"><span>Theoretical calculation of reorganization energy for electron self-exchange reaction by constrained density functional theory and constrained equilibrium thermodynamics.</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="https://www.ncbi.nlm.nih.gov/entrez/query.fcgi?DB=pubmed">PubMed</a></p> <p>Ren, Hai-Sheng; Ming, Mei-Jun; Ma, Jian-Yi; Li, Xiang-Yuan</p> <p>2013-08-22</p> <p>Within the framework of constrained density functional theory (CDFT), the diabatic or charge localized states of electron transfer (ET) have been constructed. Based on the diabatic states, inner reorganization energy λin has been directly calculated. For solvent reorganization energy λs, a novel and reasonable nonequilibrium solvation model is established by introducing a constrained equilibrium manipulation, and a new expression of λs has been formulated. It is found that λs is actually the cost of maintaining the residual polarization, which equilibrates with the extra electric field. On the basis of diabatic states constructed by CDFT, a numerical algorithm using the new formulations with the dielectric polarizable continuum model (D-PCM) has been implemented. As typical test cases, self-exchange ET reactions between tetracyanoethylene (TCNE) and tetrathiafulvalene (TTF) and their corresponding ionic radicals in acetonitrile are investigated. The calculated reorganization energies λ are 7293 cm(-1) for TCNE/TCNE(-) and 5939 cm(-1) for TTF/TTF(+) reactions, agreeing well with available experimental results of 7250 cm(-1) and 5810 cm(-1), respectively.</p> </li> <li> <p><a target="_blank" rel="noopener noreferrer" onclick="trackOutboundLink('http://adsabs.harvard.edu/abs/2011SPIE.8059E..03B','NASAADS'); return false;" href="http://adsabs.harvard.edu/abs/2011SPIE.8059E..03B"><span>PADF RF localization experiments with multi-agent caged-MAV platforms</span></a></p> <p><a target="_blank" rel="noopener noreferrer" href="http://adsabs.harvard.edu/abstract_service.html">NASA Astrophysics Data System (ADS)</a></p> <p>Barber, Christopher; Gates, Miguel; Selmic, Rastko; Al-Issa, Huthaifa; Ordonez, Raul; Mitra, Atindra</p> <p>2011-06-01</p> <p>This paper provides a summary of preliminary RF direction finding results generated within an AFOSR funded testbed facility recently developed at Louisiana Tech University. This facility, denoted as the Louisiana Tech University Micro- Aerial Vehicle/Wireless Sensor Network (MAVSeN) Laboratory, has recently acquired a number of state-of-the-art MAV platforms that enable us to analyze, design, and test some of our recent results in the area of multiplatform position-adaptive direction finding (PADF) [1] [2] for localization of RF emitters in challenging embedded multipath environments. Discussions within the segmented sections of this paper include a description of the MAVSeN Laboratory and the preliminary results from the implementation of mobile platforms with the PADF algorithm. This novel approach to multi-platform RF direction finding is based on the investigation of iterative path-loss based (i.e. path loss exponent) metrics estimates that are measured across multiple platforms in order to develop a control law that robotically/intelligently positionally adapt (i.e. self-adjust) the location of each distributed/cooperative platform. The body of this paper provides a summary of our recent results on PADF and includes a discussion on state-of-the-art Sensor Mote Technologies as applied towards the development of sensor-integrated caged-MAV platform for PADF applications. Also, a discussion of recent experimental results that incorporate sample approaches to real-time singleplatform data pruning is included as part of a discussion on potential approaches to refining a basic PADF technique in order to integrate and perform distributed self-sensitivity and self-consistency analysis as part of a PADF technique with distributed robotic/intelligent features. These techniques are extracted in analytical form from a parallel study denoted as "PADF RF Localization Criteria for Multi-Model Scattering Environments". The focus here is on developing and reporting specific approaches to self-sensitivity and self-consistency within this experimental PADF framework via the exploitation of specific single-agent caged-MAV trajectories that are unique to this experiment set.</p> </li> </ol> <div class="pull-right"> <ul class="pagination"> <li><a href="#" onclick='return showDiv("page_1");'>«</a></li> <li><a href="#" onclick='return showDiv("page_21");'>21</a></li> <li><a href="#" onclick='return showDiv("page_22");'>22</a></li> <li><a href="#" onclick='return showDiv("page_23");'>23</a></li> <li><a href="#" onclick='return showDiv("page_24");'>24</a></li> <li class="active"><span>25</span></li> <li><a href="#" onclick='return showDiv("page_25");'>»</a></li> </ul> </div> </div><!-- col-sm-12 --> </div><!-- row --> </div><!-- page_25 --> <div class="footer-extlink text-muted" style="margin-bottom:1rem; text-align:center;">Some links on this page may take you to non-federal websites. Their policies may differ from this site.</div> </div><!-- container --> <a id="backToTop" href="#top"> Top </a> <footer> <nav> <ul class="links"> <li><a href="/sitemap.html">Site Map</a></li> <li><a href="/website-policies.html">Website Policies</a></li> <li><a href="https://www.energy.gov/vulnerability-disclosure-policy" target="_blank">Vulnerability Disclosure Program</a></li> <li><a href="/contact.html">Contact Us</a></li> </ul> </nav> </footer> <script type="text/javascript"><!-- // var lastDiv = ""; function showDiv(divName) { // hide last div if (lastDiv) { document.getElementById(lastDiv).className = "hiddenDiv"; } //if value of the box is not nothing and an object with that name exists, then change the class if (divName && document.getElementById(divName)) { document.getElementById(divName).className = "visibleDiv"; lastDiv = divName; } } //--> </script> <script> /** * Function that tracks a click on an outbound link in Google Analytics. * This function takes a valid URL string as an argument, and uses that URL string * as the event label. */ var trackOutboundLink = function(url,collectionCode) { try { h = window.open(url); setTimeout(function() { ga('send', 'event', 'topic-page-click-through', collectionCode, url); }, 1000); } catch(err){} }; </script> <!-- Google Analytics --> <script> (function(i,s,o,g,r,a,m){i['GoogleAnalyticsObject']=r;i[r]=i[r]||function(){ (i[r].q=i[r].q||[]).push(arguments)},i[r].l=1*new Date();a=s.createElement(o), m=s.getElementsByTagName(o)[0];a.async=1;a.src=g;m.parentNode.insertBefore(a,m) })(window,document,'script','//www.google-analytics.com/analytics.js','ga'); ga('create', 'UA-1122789-34', 'auto'); ga('send', 'pageview'); </script> <!-- End Google Analytics --> <script> showDiv('page_1') </script> </body> </html>