Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

PubMed

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense; Olsen, Jógvan Magnus Haugaard

2015-03-21

We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linearmore » response have been implemented in a development version of DALTON. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks.« less

Multiconfiguration Dirac-Hartree-Fock calculations of energy levels and radiative rates of Fe VII

NASA Astrophysics Data System (ADS)

Li, Yang; Xu, Xiaokai; Li, Bowen; Jönsson, Per; Chen, Ximeng

2018-06-01

Detailed calculations are performed for 134 fine-structure levels of the 3p63d2, 3p63d4s, 3p53d3 and 3p63d4p configurations in Fe VII using the multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods. Important electron correlation effects are systematically accounted for through active space (AS) expansions. Our results compare well with experimental measurements, emphasizing the importance of a careful treatment of electron correlation, and provide some missing data in the NIST atomic database. The data obtained are expected to be useful in astrophysical applications, particularly for the research of the solar coronal plasma.

The multi-layer multi-configuration time-dependent Hartree method for bosons: theory, implementation, and applications.

PubMed

Cao, Lushuai; Krönke, Sven; Vendrell, Oriol; Schmelcher, Peter

2013-10-07

We develop the multi-layer multi-configuration time-dependent Hartree method for bosons (ML-MCTDHB), a variational numerically exact ab initio method for studying the quantum dynamics and stationary properties of general bosonic systems. ML-MCTDHB takes advantage of the permutation symmetry of identical bosons, which allows for investigations of the quantum dynamics from few to many-body systems. Moreover, the multi-layer feature enables ML-MCTDHB to describe mixed bosonic systems consisting of arbitrary many species. Multi-dimensional as well as mixed-dimensional systems can be accurately and efficiently simulated via the multi-layer expansion scheme. We provide a detailed account of the underlying theory and the corresponding implementation. We also demonstrate the superior performance by applying the method to the tunneling dynamics of bosonic ensembles in a one-dimensional double well potential, where a single-species bosonic ensemble of various correlation strengths and a weakly interacting two-species bosonic ensemble are considered.

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions.

PubMed

Tishchenko, Oksana; Truhlar, Donald G

2010-02-28

This paper describes and illustrates a way to construct multidimensional representations of reactive potential energy surfaces (PESs) by a multiconfiguration Shepard interpolation (MCSI) method based only on gradient information, that is, without using any Hessian information from electronic structure calculations. MCSI, which is called multiconfiguration molecular mechanics (MCMM) in previous articles, is a semiautomated method designed for constructing full-dimensional PESs for subsequent dynamics calculations (classical trajectories, full quantum dynamics, or variational transition state theory with multidimensional tunneling). The MCSI method is based on Shepard interpolation of Taylor series expansions of the coupling term of a 2 x 2 electronically diabatic Hamiltonian matrix with the diagonal elements representing nonreactive analytical PESs for reactants and products. In contrast to the previously developed method, these expansions are truncated in the present version at the first order, and, therefore, no input of electronic structure Hessians is required. The accuracy of the interpolated energies is evaluated for two test reactions, namely, the reaction OH+H(2)-->H(2)O+H and the hydrogen atom abstraction from a model of alpha-tocopherol by methyl radical. The latter reaction involves 38 atoms and a 108-dimensional PES. The mean unsigned errors averaged over a wide range of representative nuclear configurations (corresponding to an energy range of 19.5 kcal/mol in the former case and 32 kcal/mol in the latter) are found to be within 1 kcal/mol for both reactions, based on 13 gradients in one case and 11 in the other. The gradient-based MCMM method can be applied for efficient representations of multidimensional PESs in cases where analytical electronic structure Hessians are too expensive or unavailable, and it provides new opportunities to employ high-level electronic structure calculations for dynamics at an affordable cost.

Multiconfiguration Pair-Density Functional Theory.

PubMed

Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura

2014-09-09

We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.

Photoionization of atomic barium subshells in the 4 d threshold region using the relativistic multiconfiguration Tamm-Dancoff approximation

NASA Astrophysics Data System (ADS)

Ganesan, Aarthi; Deshmukh, P. C.; Manson, S. T.

2017-03-01

Photoionization cross sections and photoelectron angular distribution asymmetry parameters are calculated for the 4 d10, 5 s2, 5 p6 , and 6 s2 subshells of atomic barium as a test of the relativistic multiconfiguration Tamm-Dancoff (RMCTD) method. The shape resonance present in the near-threshold region of the 4 d subshell is studied in detail in the 4 d photoionization along with the 5 s , 5 p , and 6 s subshells in the region of the 4 d thresholds, as the 4 d shape resonance strongly influences these subshells in its vicinity. The results are compared with available experiment and other many-body theoretical results in an effort to assess the capabilities of the RMCTD methodology. The electron correlations addressed in the RMCTD method give relatively good agreement with the experimental data, indicating that the important many-body correlations are included correctly.

Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method

NASA Astrophysics Data System (ADS)

Lim, Jaechang; Choi, Sunghwan; Kim, Jaewook; Kim, Woo Youn

2016-12-01

To assess the performance of multi-configuration methods using exact exchange Kohn-Sham (KS) orbitals, we implemented configuration interaction singles and doubles (CISD) in a real-space numerical grid code. We obtained KS orbitals with the exchange-only optimized effective potential under the Krieger-Li-Iafrate (KLI) approximation. Thanks to the distinctive features of KLI orbitals against Hartree-Fock (HF), such as bound virtual orbitals with compact shapes and orbital energy gaps similar to excitation energies; KLI-CISD for small molecules shows much faster convergence as a function of simulation box size and active space (i.e., the number of virtual orbitals) than HF-CISD. The former also gives more accurate excitation energies with a few dominant configurations than the latter, even with many more configurations. The systematic control of basis set errors is straightforward in grid bases. Therefore, grid-based multi-configuration methods using exact exchange KS orbitals provide a promising new way to make accurate electronic structure calculations.

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction.

PubMed

Granovsky, Alexander A

2015-12-21

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Granovsky, Alexander A., E-mail: alex.granovsky@gmail.com

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

PubMed

Hoyer, Chad E; Ghosh, Soumen; Truhlar, Donald G; Gagliardi, Laura

2016-02-04

A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.

Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost.

PubMed

Wilbraham, Liam; Verma, Pragya; Truhlar, Donald G; Gagliardi, Laura; Ciofini, Ilaria

2017-05-04

The spin-state orderings in nine Fe(II) and Fe(III) complexes with ligands of diverse ligand-field strength were investigated with multiconfiguration pair-density functional theory (MC-PDFT). The performance of this method was compared to that of complete active space second-order perturbation theory (CASPT2) and Kohn-Sham density functional theory. We also investigated the dependence of CASPT2 and MC-PDFT results on the size of the active-space. MC-PDFT reproduces the CASPT2 spin-state ordering, the dependence on the ligand field strength, and the dependence on active space at a computational cost that is significantly reduced as compared to CASPT2.

Extended multi-configuration quasi-degenerate perturbation theory: the new approach to multi-state multi-reference perturbation theory.

PubMed

Granovsky, Alexander A

2011-06-07

The distinctive desirable features, both mathematically and physically meaningful, for all partially contracted multi-state multi-reference perturbation theories (MS-MR-PT) are explicitly formulated. The original approach to MS-MR-PT theory, called extended multi-configuration quasi-degenerate perturbation theory (XMCQDPT), having most, if not all, of the desirable properties is introduced. The new method is applied at the second order of perturbation theory (XMCQDPT2) to the 1(1)A(')-2(1)A(') conical intersection in allene molecule, the avoided crossing in LiF molecule, and the 1(1)A(1) to 2(1)A(1) electronic transition in cis-1,3-butadiene. The new theory has several advantages compared to those of well-established approaches, such as second order multi-configuration quasi-degenerate perturbation theory and multi-state-second order complete active space perturbation theory. The analysis of the prevalent approaches to the MS-MR-PT theory performed within the framework of the XMCQDPT theory unveils the origin of their common inherent problems. We describe the efficient implementation strategy that makes XMCQDPT2 an especially useful general-purpose tool in the high-level modeling of small to large molecular systems. © 2011 American Institute of Physics

Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N 2 calculated by several inner-shell multiconfigurational approaches.

PubMed

Moura, Carlos E V de; Oliveira, Ricardo R; Rocha, Alexandre B

2013-05-01

Potential energy curves and inner-shell ionization energies of carbon monoxide, oxygen and nitrogen molecules were calculated using several forms of the inner-shell multiconfigurational self-consistent field (IS-MCSCF) method-a recently proposed protocol to obtain specifically converged inner-shell states at this level. The particular forms of the IS-MCSCF method designated IS-GVB-PP, IS-FVBL and IS-CASSCF stand for perfect pairing generalized valence bond, full valence bond-like MCSCF and complete active space self consistent field, respectively. A comparison of these different versions of the IS-MCSCF method was carried out for the first time. The results indicate that inner-shell states are described accurately even for the simplest version of the method (IS-GVB-PP). Dynamic correlation was recovered by multireference configuration interaction or multireference perturbation theory. For molecules not having equivalent atoms, all methods led to comparable and accurate transition energies. For molecules with equivalent atoms, the most accurate results were obtained by multireference perturbation theory. Scalar relativistic effects were accounted for using the Douglas-Kroll-Hess Hamiltonian.

Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru

We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understandmore » dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.« less

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

NASA Astrophysics Data System (ADS)

Khan, Shehryar; Kubica-Misztal, Aleksandra; Kruk, Danuta; Kowalewski, Jozef; Odelius, Michael

2015-01-01

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H2O)-, Gd(III)DTPA(H2O)2-, and Gd(III)(H2O)83+ in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.

PubMed

Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K; Chibotaru, Liviu F; Delcey, Mickaël G; De Vico, Luca; Fdez Galván, Ignacio; Ferré, Nicolas; Frutos, Luis Manuel; Gagliardi, Laura; Garavelli, Marco; Giussani, Angelo; Hoyer, Chad E; Li Manni, Giovanni; Lischka, Hans; Ma, Dongxia; Malmqvist, Per Åke; Müller, Thomas; Nenov, Artur; Olivucci, Massimo; Pedersen, Thomas Bondo; Peng, Daoling; Plasser, Felix; Pritchard, Ben; Reiher, Markus; Rivalta, Ivan; Schapiro, Igor; Segarra-Martí, Javier; Stenrup, Michael; Truhlar, Donald G; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Vysotskiy, Victor P; Weingart, Oliver; Zapata, Felipe; Lindh, Roland

2016-02-15

In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization. © 2015 Wiley Periodicals, Inc.

Theoretical Studies of Chemical Reactions following Electronic Excitation

NASA Technical Reports Server (NTRS)

Chaban, Galina M.

2003-01-01

The use of multi-configurational wave functions is demonstrated for several processes: tautomerization reactions in the ground and excited states of the DNA base adenine, dissociation of glycine molecule after electronic excitation, and decomposition/deformation of novel rare gas molecules HRgF. These processes involve bond brealung/formation and require multi-configurational approaches that include dynamic correlation.

Excitation spectra of retinal by multiconfiguration pair-density functional theory.

PubMed

Dong, Sijia S; Gagliardi, Laura; Truhlar, Donald G

2018-03-07

Retinal is the chromophore in proteins responsible for vision. The absorption maximum of retinal is sensitive to mutations of the protein. However, it is not easy to predict the absorption spectrum of retinal accurately, and questions remain even after intensive investigation. Retinal poses a challenge for Kohn-Sham density functional theory (KS-DFT) because of the charge transfer character in its excitations, and it poses a challenge for wave function theory because the large size of the molecule makes multiconfigurational perturbation theory methods expensive. In this study, we demonstrate that multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient way to predict the vertical excitation energies of 11-Z retinal, and it reproduces the experimentally determined absorption band widths and peak positions better than complete active space second-order perturbation theory (CASPT2). The consistency between complete active space self-consistent field (CASSCF) and KS-DFT dipole moments is demonstrated to be a useful criterion in selecting the active space. We also found that the nature of the terminal groups and the conformations of retinal play a significant role in the absorption spectrum. By considering a thermal distribution of conformations, we predict an absorption spectrum of retinal that is consistent with the experimental gas-phase spectrum. The location of the absorption peak and the spectral broadening based on MC-PDFT calculations agree better with experiments than those of CASPT2.

MCSCF wave functions for excited states of polar molecules - Application to BeO. [Multi-Configuration Self-Consistent Field

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Yarkony, D. R.

1980-01-01

A previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.

PubMed

Ghosh, Soumen; Cramer, Christopher J; Truhlar, Donald G; Gagliardi, Laura

2017-04-01

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e. , systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. We recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet-triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet-triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

Computational Investigation of the Geometrical and Electronic Structures of VGen-/0 (n = 1-4) Clusters by Density Functional Theory and Multiconfigurational CASSCF/CASPT2 Method.

PubMed

Tran, Van Tan; Nguyen, Minh Thao; Tran, Quoc Tri

2017-10-12

Density functional theory and the multiconfigurational CASSCF/CASPT2 method have been employed to study the low-lying states of VGe n -/0 (n = 1-4) clusters. For VGe -/0 and VGe 2 -/0 clusters, the relative energies and geometrical structures of the low-lying states are reported at the CASSCF/CASPT2 level. For the VGe 3 -/0 and VGe 4 -/0 clusters, the computational results show that due to the large contribution of the Hartree-Fock exact exchange, the hybrid B3LYP, B3PW91, and PBE0 functionals overestimate the energies of the high-spin states as compared to the pure GGA BP86 and PBE functionals and the CASPT2 method. On the basis of the pure GGA BP86 and PBE functionals and the CASSCF/CASPT2 results, the ground states of anionic and neutral clusters are defined, the relative energies of the excited states are computed, and the electron detachment energies of the anionic clusters are evaluated. The computational results are employed to give new assignments for all features in the photoelectron spectra of VGe 3 - and VGe 4 - clusters.

A project based on multi-configuration Dirac-Fock calculations for plasma spectroscopy

NASA Astrophysics Data System (ADS)

Comet, M.; Pain, J.-C.; Gilleron, F.; Piron, R.

2017-09-01

We present a project dedicated to hot plasma spectroscopy based on a Multi-Configuration Dirac-Fock (MCDF) code, initially developed by J. Bruneau. The code is briefly described and the use of the transition state method for plasma spectroscopy is detailed. Then an opacity code for local-thermodynamic-equilibrium plasmas using MCDF data, named OPAMCDF, is presented. Transition arrays for which the number of lines is too large to be handled in a Detailed Line Accounting (DLA) calculation can be modeled within the Partially Resolved Transition Array method or using the Unresolved Transition Arrays formalism in jj-coupling. An improvement of the original Partially Resolved Transition Array method is presented which gives a better agreement with DLA computations. Comparisons with some absorption and emission experimental spectra are shown. Finally, the capability of the MCDF code to compute atomic data required for collisional-radiative modeling of plasma at non local thermodynamic equilibrium is illustrated. In addition to photoexcitation, this code can be used to calculate photoionization, electron impact excitation and ionization cross-sections as well as autoionization rates in the Distorted-Wave or Close Coupling approximations. Comparisons with cross-sections and rates available in the literature are discussed.

Towards a multiconfigurational method of increments

NASA Astrophysics Data System (ADS)

Fertitta, E.; Koch, D.; Paulus, B.; Barcza, G.; Legeza, Ö.

2018-06-01

The method of increments (MoI) allows one to successfully calculate cohesive energies of bulk materials with high accuracy, but it encounters difficulties when calculating dissociation curves. The reason is that its standard formalism is based on a single Hartree-Fock (HF) configuration whose orbitals are localised and used for the many-body expansion. In situations where HF does not allow a size-consistent description of the dissociation, the MoI cannot be guaranteed to yield proper results either. Herein, we address the problem by employing a size-consistent multiconfigurational reference for the MoI formalism. This leads to a matrix equation where a coupling derived by the reference itself is employed. In principle, such an approach allows one to evaluate approximate values for the ground as well as excited states energies. While the latter are accurate close to the avoided crossing only, the ground state results are very promising for the whole dissociation curve, as shown by the comparison with density matrix renormalisation group benchmarks. We tested this two-state constant-coupling MoI on beryllium rings of different sizes and studied the error introduced by the constant coupling.

Wavepacket dynamics and the multi-configurational time-dependent Hartree approach

NASA Astrophysics Data System (ADS)

Manthe, Uwe

2017-06-01

Multi-configurational time-dependent Hartree (MCTDH) based approaches are efficient, accurate, and versatile methods for high-dimensional quantum dynamics simulations. Applications range from detailed investigations of polyatomic reaction processes in the gas phase to high-dimensional simulations studying the dynamics of condensed phase systems described by typical solid state physics model Hamiltonians. The present article presents an overview of the different areas of application and provides a comprehensive review of the underlying theory. The concepts and guiding ideas underlying the MCTDH approach and its multi-mode and multi-layer extensions are discussed in detail. The general structure of the equations of motion is highlighted. The representation of the Hamiltonian and the correlated discrete variable representation (CDVR), which provides an efficient multi-dimensional quadrature in MCTDH calculations, are discussed. Methods which facilitate the calculation of eigenstates, the evaluation of correlation functions, and the efficient representation of thermal ensembles in MCTDH calculations are described. Different schemes for the treatment of indistinguishable particles in MCTDH calculations and recent developments towards a unified multi-layer MCTDH theory for systems including bosons and fermions are discussed.

Non-null annular subaperture stitching interferometry for aspheric test

NASA Astrophysics Data System (ADS)

Zhang, Lei; Liu, Dong; Shi, Tu; Yang, Yongying; Chong, Shiyao; Miao, Liang; Huang, Wei; Shen, Yibing; Bai, Jian

2015-10-01

A non-null annular subaperture stitching interferometry (NASSI), combining the subaperture stitching idea and non-null test method, is proposed for steep aspheric testing. Compared with standard annular subaperture stitching interferometry (ASSI), a partial null lens (PNL) is employed as an alternative to the transmission sphere, to generate different aspherical wavefronts as the references. The coverage subaperture number would thus be reduced greatly for the better performance of aspherical wavefronts in matching the local slope of aspheric surfaces. Instead of various mathematical stitching algorithms, a simultaneous reverse optimizing reconstruction (SROR) method based on system modeling and ray tracing is proposed for full aperture figure error reconstruction. All the subaperture measurements are simulated simultaneously with a multi-configuration model in a ray-tracing program, including the interferometric system modeling and subaperture misalignments modeling. With the multi-configuration model, full aperture figure error would be extracted in form of Zernike polynomials from subapertures wavefront data by the SROR method. This method concurrently accomplishes subaperture retrace error and misalignment correction, requiring neither complex mathematical algorithms nor subaperture overlaps. A numerical simulation exhibits the comparison of the performance of the NASSI and standard ASSI, which demonstrates the high accuracy of the NASSI in testing steep aspheric. Experimental results of NASSI are shown to be in good agreement with that of Zygo® VerifireTM Asphere interferometer.

Radiative lifetimes and transition probabilities for electric-dipole delta n equals zero transitions in highly stripped sulfur ions

NASA Technical Reports Server (NTRS)

Pegg, D. J.; Elston, S. B.; Griffin, P. M.; Forester, J. P.; Thoe, R. S.; Peterson, R. S.; Sellin, I. A.; Hayden, H. C.

1976-01-01

The beam-foil time-of-flight method has been used to investigate radiative lifetimes and transition rates involving allowed intrashell transitions within the L shell of highly ionized sulfur. The results for these transitions, which can be particularly correlation-sensitive, are compared with current calculations based upon multiconfigurational models.

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

PubMed

Sharma, Prachi; Truhlar, Donald G; Gagliardi, Laura

2018-02-13

In multiconfiguration pair-density functional theory (MC-PDFT), multiconfiguration self-consistent-field calculations and on-top density functionals are combined to describe both static and dynamic correlation. Here, we investigate how the MC-PDFT total energy and its components depend on the active space choice in the case of the H 2 and N 2 molecules. The active space dependence of the on-top pair density, the total density, the ratio of on-top pair density to half the square of the electron density, and the satisfaction of the virial theorem are also explored. We find that the density and on-top pair density do not change significantly with changes in the active space. However, the on-top ratio does change significantly with respect to active space change, and this affects the on-top energy. This study provides a foundation for designing on-top density functionals and automatizing the active space choice in MC-PDFT.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE PAGES

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.; ...

2017-01-19

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Using a pruned, nondirect product basis in conjunction with the multi-configuration time-dependent Hartree (MCTDH) method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wodraszka, Robert, E-mail: Robert.Wodraszka@chem.queensu.ca; Carrington, Tucker, E-mail: Tucker.Carrington@queensu.ca

In this paper, we propose a pruned, nondirect product multi-configuration time dependent Hartree (MCTDH) method for solving the Schrödinger equation. MCTDH uses optimized 1D basis functions, called single particle functions, but the size of the standard direct product MCTDH basis scales exponentially with D, the number of coordinates. We compare the pruned approach to standard MCTDH calculations for basis sizes small enough that the latter are possible and demonstrate that pruning the basis reduces the CPU cost of computing vibrational energy levels of acetonitrile (D = 12) by more than two orders of magnitude. Using the pruned method, it ismore » possible to do calculations with larger bases, for which the cost of standard MCTDH calculations is prohibitive. Pruning the basis complicates the evaluation of matrix-vector products. In this paper, they are done term by term for a sum-of-products Hamiltonian. When no attempt is made to exploit the fact that matrices representing some of the factors of a term are identity matrices, one needs only to carefully constrain indices. In this paper, we develop new ideas that make it possible to further reduce the CPU time by exploiting identity matrices.« less

Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer Processes

DTIC Science & Technology

devices and photoelectrochemical cells. Theoretical methodology for simulating the nonadiabatic dynamics of photoinduced PCET reactions in solution has...tuning and control of the ultrafast dynamics is crucial for designing renewable and sustainable energy sources, such as artificial photosynthesis...describes the solute with a multiconfigurational method in a bath of explicit solvent molecules. The transferring hydrogen nucleus is represented as a

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe.

PubMed

Sharkas, Kamal; Gagliardi, Laura; Truhlar, Donald G

2017-12-07

We investigate the performance of multiconfiguration pair-density functional theory (MC-PDFT) and complete active space second-order perturbation theory for computing the bond dissociation energies of the diatomic molecules FeC, NiC, FeS, NiS, FeSe, and NiSe, for which accurate experimental data have become recently available [Matthew, D. J.; Tieu, E.; Morse, M. D. J. Chem. Phys. 2017, 146, 144310-144320]. We use three correlated participating orbital (CPO) schemes (nominal, moderate, and extended) to define the active spaces, and we consider both the complete active space (CAS) and the separated-pair (SP) schemes to specify the configurations included for a given active space. We found that the moderate SP-PDFT scheme with the tPBE on-top density functional has the smallest mean unsigned error (MUE) of the methods considered. This level of theory provides a balanced treatment of the static and dynamic correlation energies for the studied systems. This is encouraging because the method is low in cost even for much more complicated systems.

AUV Positioning Method Based on Tightly Coupled SINS/LBL for Underwater Acoustic Multipath Propagation.

PubMed

Zhang, Tao; Shi, Hongfei; Chen, Liping; Li, Yao; Tong, Jinwu

2016-03-11

This paper researches an AUV (Autonomous Underwater Vehicle) positioning method based on SINS (Strapdown Inertial Navigation System)/LBL (Long Base Line) tightly coupled algorithm. This algorithm mainly includes SINS-assisted searching method of optimum slant-range of underwater acoustic propagation multipath, SINS/LBL tightly coupled model and multi-sensor information fusion algorithm. Fuzzy correlation peak problem of underwater LBL acoustic propagation multipath could be solved based on SINS positional information, thus improving LBL positional accuracy. Moreover, introduction of SINS-centered LBL locating information could compensate accumulative AUV position error effectively and regularly. Compared to loosely coupled algorithm, this tightly coupled algorithm can still provide accurate location information when there are fewer than four available hydrophones (or within the signal receiving range). Therefore, effective positional calibration area of tightly coupled system based on LBL array is wider and has higher reliability and fault tolerance than loosely coupled. It is more applicable to AUV positioning based on SINS/LBL.

AUV Positioning Method Based on Tightly Coupled SINS/LBL for Underwater Acoustic Multipath Propagation

PubMed Central

Zhang, Tao; Shi, Hongfei; Chen, Liping; Li, Yao; Tong, Jinwu

2016-01-01

This paper researches an AUV (Autonomous Underwater Vehicle) positioning method based on SINS (Strapdown Inertial Navigation System)/LBL (Long Base Line) tightly coupled algorithm. This algorithm mainly includes SINS-assisted searching method of optimum slant-range of underwater acoustic propagation multipath, SINS/LBL tightly coupled model and multi-sensor information fusion algorithm. Fuzzy correlation peak problem of underwater LBL acoustic propagation multipath could be solved based on SINS positional information, thus improving LBL positional accuracy. Moreover, introduction of SINS-centered LBL locating information could compensate accumulative AUV position error effectively and regularly. Compared to loosely coupled algorithm, this tightly coupled algorithm can still provide accurate location information when there are fewer than four available hydrophones (or within the signal receiving range). Therefore, effective positional calibration area of tightly coupled system based on LBL array is wider and has higher reliability and fault tolerance than loosely coupled. It is more applicable to AUV positioning based on SINS/LBL. PMID:26978361

A minimal multiconfigurational technique.

PubMed

Fernández Rico, J; Paniagua, M; GarcíA De La Vega, J M; Fernández-Alonso, J I; Fantucci, P

1986-04-01

A direct minimization method previously presented by the authors is applied here to biconfigurational wave functions. A very moderate increasing in the time by iteration with respect to the one-determinant calculation and good convergence properties have been found. So qualitatively correct studies on singlet systems with strong biradical character can be performed with a cost similar to that required by Hartree-Fock calculations. Copyright © 1986 John Wiley & Sons, Inc.

Electric dipole transitions for four-times ionized cerium (Ce V)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Usta, Betül Karaçoban, E-mail: bkaracoban@sakarya.edu.tr; Akgün, Elif, E-mail: elif.akgun@ogr.sakarya.edu.tr; Alparslan, Büşra, E-mail: busra.alparslan1@ogr.sakarya.edu.tr

2016-03-25

We have calculated the transition parameters, such as wavelengths, oscillator strengths, and transition probabilities (or rates), for the electric dipole (E1) transitions in four-times ionized cerium (Ce V, Z = 58) by using the multiconfiguration Hartree-Fock method within the framework of Breit-Pauli (MCHF+BP) relativistic corrections and the relativistic Hartree-Fock (HFR) method. The obtained results have been compared with other works available in literature. A discussion of these calculations for Ce V in this study has also been in view of the MCHF+BP and HFR methods.

Prediction of Rate Constant for Supramolecular Systems with Multiconfigurations.

PubMed

Guo, Tao; Li, Haiyan; Wu, Li; Guo, Zhen; Yin, Xianzhen; Wang, Caifen; Sun, Lixin; Shao, Qun; Gu, Jingkai; York, Peter; Zhang, Jiwen

2016-02-25

The control of supramolecular systems requires a thorough understanding of their dynamics, especially on a molecular level. It is extremely difficult to determine the thermokinetic parameters of supramolecular systems, such as drug-cyclodextrin complexes with fast association/dissociation processes by experimental techniques. In this paper, molecular modeling combined with novel mathematical relationships integrating the thermodynamic/thermokinetic parameters of a series of isomeric multiconfigurations to predict the overall parameters in a range of pH values have been employed to study supramolecular dynamics at the molecular level. A suitable form of Eyring's equation was derived and a two-stage model was introduced. The new approach enabled accurate prediction of the apparent dissociation/association (k(off)/k(on)) and unbinding/binding (k-r/kr) rate constants of the ubiquitous multiconfiguration complexes of the supramolecular system. The pyronine Y (PY) was used as a model system for the validation of the presented method. Interestingly, the predicted k(off) value ((40 ± 1) × 10(5) s(-1), 298 K) of PY is largely in agreement with that previously determined by fluorescence correlation spectroscopy ((5 ± 3) × 10(5) s(-1), 298 K). Moreover, the k(off)/k(on) and k-r/kr for flurbiprofen-β-cylcodextrin and ibuprofen-β-cyclodextrin systems were also predicted and suggested that the association processes are diffusion-controlled. The methodology is considered to be especially useful in the design and selection of excipients for a supramolecular system with preferred association and dissociation rate constants and understanding their mechanisms. It is believed that this new approach could be applicable to a wide range of ligand-receptor supramolecular systems and will surely help in understanding their complex mechanism.

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

PubMed

Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

2015-08-11

The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

Multiconfiguration calculations of electronic isotope shift factors in Al i

NASA Astrophysics Data System (ADS)

Filippin, Livio; Beerwerth, Randolf; Ekman, Jörgen; Fritzsche, Stephan; Godefroid, Michel; Jönsson, Per

2016-12-01

The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope shift factors for a set of transitions between low-lying levels of neutral aluminium. These electronic quantities together with observed isotope shifts between different pairs of isotopes provide the changes in mean-square charge radii of the atomic nuclei. Two computational approaches are adopted for the estimation of the mass- and field-shift factors. Within these approaches, different models for electron correlation are explored in a systematic way to determine a reliable computational strategy and to estimate theoretical error bars of the isotope shift factors.

Performance analysis of device-level SINS/ACFSS deeply integrated navigation method

NASA Astrophysics Data System (ADS)

Zhang, Hao; Qin, Shiqiao; Wang, Xingshu; Jiang, Guangwen; Tan, Wenfeng

2016-10-01

The Strap-Down Inertial Navigation System (SINS) is a widely used navigation system. The combination of SINS and the Celestial Navigation System (CNS) is one of the popular measures to constitute the integrated navigation system. A Star Sensor (SS) is used as a precise attitude determination device in CNS. To solve the problem that the star image obtained by SS under dynamic conditions is motion-blurred, the Attitude Correlated Frames (ACF) is presented and the star sensor which works based on ACF approach is named ACFSS. Depending on the ACF approach, a novel device-level SINS/ACFSS deeply integrated navigation method is proposed in this paper. Feedback to the ACF process from the error of the gyro is one of the typical characters of the SINS/CNS deeply integrated navigation method. Herein, simulation results have verified its validity and efficiency in improving the accuracy of gyro and it can be proved that this method is feasible in theory.

Multiconfigurational quantum propagation with trajectory-guided generalized coherent states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grigolo, Adriano, E-mail: agrigolo@ifi.unicamp.br; Aguiar, Marcus A. M. de, E-mail: aguiar@ifi.unicamp.br; Viscondi, Thiago F., E-mail: viscondi@if.usp.br

2016-03-07

A generalized version of the coupled coherent states method for coherent states of arbitrary Lie groups is developed. In contrast to the original formulation, which is restricted to frozen-Gaussian basis sets, the extended method is suitable for propagating quantum states of systems featuring diversified physical properties, such as spin degrees of freedom or particle indistinguishability. The approach is illustrated with simple models for interacting bosons trapped in double- and triple-well potentials, most adequately described in terms of SU(2) and SU(3) bosonic coherent states, respectively.

Effect of SiN x diffusion barrier thickness on the structural properties and photocatalytic activity of TiO2 films obtained by sol-gel dip coating and reactive magnetron sputtering.

PubMed

Ghazzal, Mohamed Nawfal; Aubry, Eric; Chaoui, Nouari; Robert, Didier

2015-01-01

We investigate the effect of the thickness of the silicon nitride (SiN x ) diffusion barrier on the structural and photocatalytic efficiency of TiO2 films obtained with different processes. We show that the structural and photocatalytic efficiency of TiO2 films produced using soft chemistry (sol-gel) and physical methods (reactive sputtering) are affected differentially by the intercalating SiN x diffusion barrier. Increasing the thickness of the SiN x diffusion barrier induced a gradual decrease of the crystallite size of TiO2 films obtained by the sol-gel process. However, TiO2 obtained using the reactive sputtering method showed no dependence on the thickness of the SiN x barrier diffusion. The SiN x barrier diffusion showed a beneficial effect on the photocatalytic efficiency of TiO2 films regardless of the synthesis method used. The proposed mechanism leading to the improvement in the photocatalytic efficiency of the TiO2 films obtained by each process was discussed.

A Method for Oscillation Errors Restriction of SINS Based on Forecasted Time Series.

PubMed

Zhao, Lin; Li, Jiushun; Cheng, Jianhua; Jia, Chun; Wang, Qiufan

2015-07-17

Continuity, real-time, and accuracy are the key technical indexes of evaluating comprehensive performance of a strapdown inertial navigation system (SINS). However, Schuler, Foucault, and Earth periodic oscillation errors significantly cut down the real-time accuracy of SINS. A method for oscillation error restriction of SINS based on forecasted time series is proposed by analyzing the characteristics of periodic oscillation errors. The innovative method gains multiple sets of navigation solutions with different phase delays in virtue of the forecasted time series acquired through the measurement data of the inertial measurement unit (IMU). With the help of curve-fitting based on least square method, the forecasted time series is obtained while distinguishing and removing small angular motion interference in the process of initial alignment. Finally, the periodic oscillation errors are restricted on account of the principle of eliminating the periodic oscillation signal with a half-wave delay by mean value. Simulation and test results show that the method has good performance in restricting the Schuler, Foucault, and Earth oscillation errors of SINS.

A Method for Oscillation Errors Restriction of SINS Based on Forecasted Time Series

PubMed Central

Zhao, Lin; Li, Jiushun; Cheng, Jianhua; Jia, Chun; Wang, Qiufan

2015-01-01

Continuity, real-time, and accuracy are the key technical indexes of evaluating comprehensive performance of a strapdown inertial navigation system (SINS). However, Schuler, Foucault, and Earth periodic oscillation errors significantly cut down the real-time accuracy of SINS. A method for oscillation error restriction of SINS based on forecasted time series is proposed by analyzing the characteristics of periodic oscillation errors. The innovative method gains multiple sets of navigation solutions with different phase delays in virtue of the forecasted time series acquired through the measurement data of the inertial measurement unit (IMU). With the help of curve-fitting based on least square method, the forecasted time series is obtained while distinguishing and removing small angular motion interference in the process of initial alignment. Finally, the periodic oscillation errors are restricted on account of the principle of eliminating the periodic oscillation signal with a half-wave delay by mean value. Simulation and test results show that the method has good performance in restricting the Schuler, Foucault, and Earth oscillation errors of SINS. PMID:26193283

Energy levels and life times calculations of Mo XXXI

NASA Astrophysics Data System (ADS)

Wajid, Abdul; Jabeen, S.; Husain, Abid

2018-05-01

Fine-structure energy levels belonging to 2p63s2, 2p63s3p, 2p63p2 and 2p63p3d for Mo XXXI have been calculated using the multi-configuration Dirac-Fock method including Quantum electrodynamics (QED) corrections. Most of our calculations of energy levels show good agreement with experimental data available on NIST. Lifetimes for excited levels have also been calculated.

Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics

NASA Astrophysics Data System (ADS)

Sato, Takeshi; Pathak, Himadri; Orimo, Yuki; Ishikawa, Kenichi L.

2018-02-01

Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled-cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived the equations of motion for CC amplitudes and orthonormal orbital functions based on the real action functional, and implemented the method including double excitations (TD-OCCD) and double and triple excitations (TD-OCCDT) within the optimized active orbitals. The present method is size extensive and gauge invariant, a polynomial cost-scaling alternative to the time-dependent multiconfiguration self-consistent-field method. The first application of the TD-OCC method of intense-laser driven correlated electron dynamics in Ar atom is reported.

Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics.

PubMed

Sato, Takeshi; Pathak, Himadri; Orimo, Yuki; Ishikawa, Kenichi L

2018-02-07

Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled-cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived the equations of motion for CC amplitudes and orthonormal orbital functions based on the real action functional, and implemented the method including double excitations (TD-OCCD) and double and triple excitations (TD-OCCDT) within the optimized active orbitals. The present method is size extensive and gauge invariant, a polynomial cost-scaling alternative to the time-dependent multiconfiguration self-consistent-field method. The first application of the TD-OCC method of intense-laser driven correlated electron dynamics in Ar atom is reported.

Identification of sinensetin metabolites in rat urine by an isotope-labeling method and ultrahigh-performance liquid chromatography-electrospray ionization mass spectrometry.

PubMed

Wei, Guor-Jien; Sheen, Jenn-Feng; Lu, Wen-Chien; Hwang, Lucy Sun; Ho, Chi-Tang; Lin, Ching-I

2013-05-29

Sinensetin (SIN), one of the major polymethoxyflavones (PMFs) contained mainly in the citrus peels, has been reported to possess various bioactivities, including antifungal, antimutagenic, anticancer, and anti-inflammatory activities. Although the biotransformation of SIN in fungi and insects has been reported, the information about the metabolism of SIN in mammals is still unclear. In this study, formation of SIN metabolites in rats was investigated. Four isotope-labeled SINs ([4'-D3]SIN, [3'-D3]SIN, [5-D3]SIN, and [6-D3]SIN) were synthesized and administered to rat. The urine samples were collected and main metabolites were monitored by ultrahigh-performance liquid chromatography-electrospray ionization mass spectrometry. The administered compound and four SIN metabolites were detected in rat urine. These metabolites were identified as 4'-hydroxy-5,6,7,3'-tetramethoxyflavone, 5-hydroxy-6,7,3',4'-tetramethoxyflavone, 6-hydroxy-5,7,3',4'-tetramethoxyflavone, and 7-hydroxy-5,6,3',4'-tetramethoxyflavone sulfate.

An SCF and MCSCF description of the low-lying states of MgO. [Configuration State Functions Multiconfiguration Self Consistent Field

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Silver, D. M.; Yarkony, D. R.

1980-01-01

The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.

Multiconfiguration resonating-group theory of the seven-nucleon system with realistic cluster wave functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fujiwara, Y.; Tang, Y.C.

1985-02-01

The properties of the seven-nucleon system are examined with a multiconfiguration and multi- channel resonating-group calculation. The cluster internal functions employed explain the charge-form-factor data over a wide range of q/sup 2/ and satisfy the variational stability condition quite well. The model space used is spanned by /sup 3/H+..cap alpha.., n+ /sup 6/Li, n+ /sup 6/Li(, and d+ /sup 5/He cluster configurations. The result shows that the specific distortion of the /sup 3/H+..cap alpha.. system is quite significant. With our multiconfiguration calculation, the ground-state energy is improved by more than 1 MeV. The calculated level spectrum agrees well with themore » level spectrum empirically determined. The energy positions of both natural-parity and unnatural-parity levels are reasonably explained. In addition, we find that, because of centrifugal-barrier effects, the aligned configuration generally makes the most sig- nificant contribution. The characteristics of nucleon-exchange terms are also briefly examined. Here it is found that, at sufficiently high energies where sharp resonance levels do not exist, the essential properties of these terms can already be learned by performing relatively simple single-configuration calculations.« less

An explanation of the very low fluorescence and phosphorescence in pyridine: a CASSCF/CASMP2 study

NASA Astrophysics Data System (ADS)

Varras, Panayiotis C.; Gritzapis, Panagiotis S.; Fylaktakidou, Konstantina C.

2018-01-01

In this work, we applied the multiconfigurational complete active space self-consistent field method and the multiconfigurational second-order perturbation theory CASMP2 to study the fundamental excited states of pyridine and its possible photophysical and photochemical transformations. Our calculations, which are in agreement with the experimental results corresponding to excitations around the 0-0 transition, showed that the very low experimentally observed fluorescence of pyridine is due to the presence of two almost isoenergetic crossings, one of triple character, S1/T1/S0 and the other of S1/S0 character. Both crossings are below the minimum of S1(nπ*) and have a common transition state (S1(TS)) with a very low energy barrier (1.85 kcal/mol or 0.08 eV at the CASMP2 level of theory) separating them. A third triple crossing of the type S1/T1/S0 lying lower with respect to the other two elucidates the observed T1→S0 radiationless transition. This explains not only pyridine's very low fluorescence and phosphorescence but also its almost negligible photochemistry, showing that photophysics is the prevalent process in this molecule.

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions.

PubMed

Hoyer, Chad E; Gagliardi, Laura; Truhlar, Donald G

2015-11-05

Time-dependent Kohn-Sham density functional theory (TD-KS-DFT) is useful for calculating electronic excitation spectra of large systems, but the low-energy spectra are often complicated by artificially lowered higher-energy states. This affects even the lowest energy excited states. Here, by calculating the lowest energy spin-conserving excited state for atoms from H to K and for formaldehyde, we show that this problem does not occur in multiconfiguration pair-density functional theory (MC-PDFT). We use the tPBE on-top density functional, which is a translation of the PBE exchange-correlation functional. We compare to a robust multireference method, namely, complete active space second-order perturbation theory (CASPT2), and to TD-KS-DFT with two popular exchange-correlation functionals, PBE and PBE0. We find for atoms that the mean unsigned error (MUE) of MC-PDFT with the tPBE functional improves from 0.42 to 0.40 eV with a double set of diffuse functions, whereas the MUEs for PBE and PBE0 drastically increase from 0.74 to 2.49 eV and from 0.45 to 1.47 eV, respectively.

New Methods for the Detection and Interception of Frequency-Hopped Waveforms

DTIC Science & Technology

1990-11-01

that £[p2 Q2 /O] = uF + 2 + o(cos 0 + 6 sin9)2 + 4n(acos0+/3sin)(7ycos0+6sinO)+o r(acos0+sinO)2 I + ( acosO +/3sinO) 2(Tcos9+ 6sin O)2 (3.134) i which...Jcins I lopk ins lI mvtrsi! t3 A pplied Physics Laborator Before1 NII After Figure 4.4: Deconvolut ion Applivod to Oi-fFci i r 100 The Johns 11opkins...Arlington, VA 20360 Library 2 Naval Postgraduate School Monterey, CA 92940 Library 2 Naval Research Laborator . Washington, DC 20375 Library 2 J. W

Analysis of a novel device-level SINS/ACFSS deeply integrated navigation method

NASA Astrophysics Data System (ADS)

Zhang, Hao; Qin, Shiqiao; Wang, Xingshu; Jiang, Guangwen; Tan, Wenfeng; Wu, Wei

2017-02-01

The combination of the strap-down inertial navigation system(SINS) and the celestial navigation system(CNS) is one of the popular measures to constitute the integrated navigation system. A star sensor(SS) is used as a precise attitude determination device in CNS. To solve the problem that the star image obtained by SS is motion-blurred under dynamic conditions, the attitude-correlated frames(ACF) approach is presented and the star sensor which works based on ACF approach is named ACFSS. Depending on the ACF approach, a novel device-level SINS/ACFSS deeply integrated navigation method is proposed in this paper. Feedback to the ACF process from the error of the gyro is one of the typical characters of the SINS/CNS deeply integrated navigation method. Herein, simulation results have verified its validity and efficiency in improving the accuracy of gyro and it can be proved that this method is feasible.

On the extension of the MCSCF/CI method

NASA Technical Reports Server (NTRS)

Bauschlicher, C., Jr.; Nelin, C. J.; Komornicki, A.

1984-01-01

Research conducted during this period was focused on two main areas: (1) bonding in transition metal oxides; and (2) adsorption of CO on Al and Ni. In both of these theoretical studies a major interest was to obtain a better understanding of the nature of the bonding in transition metal containing systems. The studies used self consistent field (SCF), multi-configuration self cosistent field (MCSCF) and configuration interaction (CI) methods in the treatment of the transition metal oxides and only the SCF method in the adsorption studies. The reports of three principle investigators who contributed to this work during the tenure of the project are presented along with associated published papers.

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.

PubMed

Bao, Junwei Lucas; Odoh, Samuel O; Gagliardi, Laura; Truhlar, Donald G

2017-02-14

We study the performance of multiconfiguration pair-density functional theory (MC-PDFT) and multireference perturbation theory for the computation of the bond dissociation energies in 12 transition-metal-containing diatomic molecules and three small transition-metal-containing polyatomic molecules and in two transition-metal dimers. The first step is a multiconfiguration self-consistent-field calculation, for which two choices must be made: (i) the active space and (ii) its partition into subspaces, if the generalized active space formulation is used. In the present work, the active space is chosen systematically by using three correlated-participating-orbitals (CPO) schemes, and the partition is chosen by using the separated-pair (SP) approximation. Our calculations show that MC-PDFT generally has similar accuracy to CASPT2, and the active-space dependence of MC-PDFT is not very great for transition-metal-ligand bond dissociation energies. We also find that the SP approximation works very well, and in particular SP with the fully translated BLYP functional SP-ftBLYP is more accurate than CASPT2. SP greatly reduces the number of configuration state functions relative to CASSCF. For the cases of FeO and NiO with extended-CPO active space, for which complete active space calculations are unaffordable, SP calculations are not only affordable but also of satisfactory accuracy. All of the MC-PDFT results are significantly better than the corresponding results with broken-symmetry spin-unrestricted Kohn-Sham density functional theory. Finally we test a perturbation theory method based on the SP reference and find that it performs slightly worse than CASPT2 calculations, and for most cases of the nominal-CPO active space, the approximate SP perturbation theory calculations are less accurate than the much less expensive SP-PDFT calculations.

Adaptive/learning control of large space structures - System identification techniques. [for multi-configuration flexible spacecraft

NASA Technical Reports Server (NTRS)

Thau, F. E.; Montgomery, R. C.

1980-01-01

Techniques developed for the control of aircraft under changing operating conditions are used to develop a learning control system structure for a multi-configuration, flexible space vehicle. A configuration identification subsystem that is to be used with a learning algorithm and a memory and control process subsystem is developed. Adaptive gain adjustments can be achieved by this learning approach without prestoring of large blocks of parameter data and without dither signal inputs which will be suppressed during operations for which they are not compatible. The Space Shuttle Solar Electric Propulsion (SEP) experiment is used as a sample problem for the testing of adaptive/learning control system algorithms.

Membrane Specifications for Multi-Configuration Membrane Distillation Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Villa, Daniel; Vanneste, Johan; Cath, Tzahi

The data includes the membrane properties and specifications used for multi-configuration membrane distillation desalination. In this study, membranes from CLARCOR, 3M, and Aquastill are tested in counter-current, co-current and air-gap configurations at Colorado School of Mines (CSM), Advanced Water technology Center ( Aqwatech) laboratories. In the data sheets: The "theoretical" worksheet, contains steady-state values of the experimental runs and also provides several calculated values. The "Specifications" worksheet contains the inputs to the experiment. The "Data" spreadsheet contains the entire set of data and the rest of the sheets "20-40", "20-45", ...etc., contain individual portions of the data with variation ofmore » feed temperatures.« less

Development and Validation of the Single Item Narcissism Scale (SINS)

PubMed Central

Konrath, Sara; Meier, Brian P.; Bushman, Brad J.

2014-01-01

Main Objectives The narcissistic personality is characterized by grandiosity, entitlement, and low empathy. This paper describes the development and validation of the Single Item Narcissism Scale (SINS). Although the use of longer instruments is superior in most circumstances, we recommend the SINS in some circumstances (e.g. under serious time constraints, online studies). Methods In 11 independent studies (total N = 2,250), we demonstrate the SINS' psychometric properties. Results The SINS is significantly correlated with longer narcissism scales, but uncorrelated with self-esteem. It also has high test-retest reliability. We validate the SINS in a variety of samples (e.g., undergraduates, nationally representative adults), intrapersonal correlates (e.g., positive affect, depression), and interpersonal correlates (e.g., aggression, relationship quality, prosocial behavior). The SINS taps into the more fragile and less desirable components of narcissism. Significance The SINS can be a useful tool for researchers, especially when it is important to measure narcissism with constraints preventing the use of longer measures. PMID:25093508

Investigation on navigation patterns of inertial/celestial integrated systems

NASA Astrophysics Data System (ADS)

Luo, Dacheng; Liu, Yan; Liu, Zhiguo; Jiao, Wei; Wang, Qiuyan

2014-11-01

It is known that Strapdown Inertial Navigation System (SINS), Global Navigation Satellite System (GNSS) and Celestial Navigation System (CNS) can complement each other's advantages. The SINS/CNS integrated system, which has the characteristics of strong autonomy, high accuracy and good anti-jamming, is widely used in military and civilian applications. Similar to SINS/GNSS integrated system, the SINS/CNS integrated system can also be divided into three kinds according to the difference of integrating depth, i.e., loosely coupled pattern, tightly coupled pattern and deeply coupled pattern. In this paper, the principle and characteristics of each pattern of SINS/CNS system are analyzed. Based on the comparison of these patterns, a novel deeply coupled SINS/CNS integrated navigation scheme is proposed. The innovation of this scheme is that a new star pattern matching method aided by SINS information is put forward. Thus the complementary features of these two subsystems are reflected.

Exploring biorthonormal transformations of pair-correlation functions in atomic structure variational calculations

NASA Astrophysics Data System (ADS)

Verdebout, S.; Jönsson, P.; Gaigalas, G.; Godefroid, M.; Froese Fischer, C.

2010-04-01

Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both the valence and core-valence correlation effects. This in turn leads to huge numbers of configuration state functions (CSFs), many of which are unimportant. To avoid the problems inherent to the use of a single common orthonormal orbital basis for all correlation effects in the multiconfiguration Hartree-Fock (MCHF) method, we propose to optimize independent MCHF pair-correlation functions (PCFs), bringing their own orthonormal one-electron basis. Each PCF is generated by allowing single- and double-excitations from a multireference (MR) function. This computational scheme has the advantage of using targeted and optimally localized orbital sets for each PCF. These pair-correlation functions are coupled together and with each component of the MR space through a low dimension generalized eigenvalue problem. Nonorthogonal orbital sets being involved, the interaction and overlap matrices are built using biorthonormal transformation of the coupled basis sets followed by a counter-transformation of the PCF expansions. Applied to the ground state of beryllium, the new method gives total energies that are lower than the ones from traditional complete active space (CAS)-MCHF calculations using large orbital active sets. It is fair to say that we now have the possibility to account for, in a balanced way, correlation deep down in the atomic core in variational calculations.

Adaptive multiconfigurational wave functions.

PubMed

Evangelista, Francesco A

2014-03-28

A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff Λ. These are constructed from a model space containing determinants with energy relative to that of the most stable determinant no greater than Λ. The resulting Λ-CI wave function is adaptive, being able to represent both single-reference and multireference electronic states. We also consider a more compact wave function parameterization (Λ+SD-CI), which is based on a small Λ-CI reference and adds a selection of all the singly and doubly excited determinants generated from it. We report two heuristic algorithms to build Λ-CI wave functions. The first is based on an approximate prescreening of the full configuration interaction space, while the second performs a breadth-first search coupled with pruning. The Λ-CI and Λ+SD-CI approaches are used to compute the dissociation curve of N2 and the potential energy curves for the first three singlet states of C2. Special attention is paid to the issue of energy discontinuities caused by changes in the size of the Λ-CI wave function along the potential energy curve. This problem is shown to be solvable by smoothing the matrix elements of the Hamiltonian. Our last example, involving the Cu2O2(2+) core, illustrates an alternative use of the Λ-CI method: as a tool to both estimate the multireference character of a wave function and to create a compact model space to be used in subsequent high-level multireference coupled cluster computations.

On-line estimation and compensation of measurement delay in GPS/SINS integration

NASA Astrophysics Data System (ADS)

Yang, Tao; Wang, Wei

2008-10-01

The chief aim of this paper is to propose a simple on-line estimation and compensation method of GPS/SINS measurement delay. The causes of time delay for GPS/SINS integration are analyzed in this paper. New Kalman filter state equations augmented by measurement delay and modified measurement equations are derived. Based on an open-loop Kalman filter, several simulations are run, results of which show that by the proposed method, the estimation and compensation error of measurement delay is below 0.1s.

Ultrafast Processes in Atoms and Molecules: Integrated treatment of electronic and nuclear motion in ultrashort XUV pulses

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCurdy, C. William

This project made use of Multiconfiguration Time-Dependent Hartree-Fock method developed earlier in the McCurdy group in a series of novel applications of the method to ultrafast spectroscopic processes. MCTDHF treats the dynamics of a molecule or atom under the influence of an external field in manner that has all electrons active. That property distinguishes this method from the more popular (and much less computationally demanding) approaches for treating the electron dynamics of atoms and molecules in fields, such as the time-dependent “Configuration Interaction Singles” approximation or approaches that limit the treatment to either one or two-electron models.

Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error.

PubMed

Bao, Junwei Lucas; Wang, Ying; He, Xiao; Gagliardi, Laura; Truhlar, Donald G

2017-11-16

Delocalization error has been singled out by Yang and co-workers as the dominant error in Kohn-Sham density functional theory (KS-DFT) with conventional approximate functionals. In this Letter, by computing the vertical first ionization energy for well separated He clusters, we show that multiconfiguration pair-density functional theory (MC-PDFT) is free from delocalization error. To put MC-PDFT in perspective, we also compare it with some Kohn-Sham density functionals, including both traditional and modern functionals. Whereas large delocalization errors are almost universal in KS-DFT (the only exception being the very recent corrected functionals of Yang and co-workers), delocalization error is removed by MC-PDFT, which bodes well for its future as a step forward from KS-DFT.

Novel quantitative calibration approach for multi-configuration electromagnetic induction (EMI) systems using data acquired at multiple elevations

NASA Astrophysics Data System (ADS)

Tan, Xihe; Mester, Achim; von Hebel, Christian; van der Kruk, Jan; Zimmermann, Egon; Vereecken, Harry; van Waasen, Stefan

2017-04-01

Electromagnetic induction (EMI) systems offer a great potential to obtain highly resolved layered electrical conductivity models of the shallow subsurface. State-of-the-art inversion procedures require quantitative calibration of EMI data, especially for short-offset EMI systems where significant data shifts are often observed. These shifts are caused by external influences such as the presence of the operator, zero-leveling procedures, the field setup used to move the EMI system and/or cables close by. Calibrations can be performed by using collocated electrical resistivity measurements or taking soil samples, however, these two methods take a lot of time in the field. To improve the calibration in a fast and concise way, we introduce a novel on-site calibration method using a series of apparent electrical conductivity (ECa) values acquired at multiple elevations for a multi-configuration EMI system. No additional instrument or pre-knowledge of the subsurface is needed to acquire quantitative ECa data. By using this calibration method, we correct each coil configuration, i.e., transmitter and receiver coil separation and the horizontal or vertical coplanar (HCP or VCP) coil orientation with a unique set of calibration parameters. A multi-layer soil structure at the corresponding measurement location is inverted together with the calibration parameters using full-solution Maxwell equations for the forward modelling within the shuffled complex evolution (SCE) algorithm to find the optimum solution under a user-defined parameter space. Synthetic data verified the feasibility for calibrating HCP and VCP measurements of a custom made six-coil EMI system with coil offsets between 0.35 m and 1.8 m for quantitative data inversions. As a next step, we applied the calibration approach on acquired experimental data from a bare soil test field (Selhausen, Germany) for the considered EMI system. The obtained calibration parameters were applied to measurements over a 30 m transect line that covers a range of conductivities between 5 and 40 mS/m. Inverted calibrated EMI data of the transect line showed very similar electrical conductivity distributions and layer interfaces of the subsurface compared to reference data obtained from vertical electrical sounding (VES) measurements. These results show that a combined calibration and inversion of multi-configuration EMI data is possible when including measurements at different elevations, which will speed up the measurement process to obtain quantitative EMI data since the labor intensive electrical resistivity measurement or soil coring is not necessary anymore.

Multi-configuration Dirac-Hartree-Fock (MCDHF) calculations for Ni XXV

NASA Astrophysics Data System (ADS)

Singh, Narendra; Aggarwal, Sunny

2018-03-01

We present accurate 165 fine-structure energy levels related to the configurations 1s22s2, 1s22p2, 1s2nƖn‧l‧ (n = 2, n‧ = 2, 3, 4, 5, Ɩ = s,p Ɩ‧ = s, p, d, f, g) of Ni XXV which may be useful ion for astrophysical and fusion plasma. For the calculations of energy levels and radiative rates, we have used the multiconfiguration Dirac-Hartree-Fock (MCDHF) method employed in GRASP2K code. The calculations are carried out in the active space approximation with the inclusion of the Breit interaction, the finite nuclear size effect, and quantum electrodynamic corrections. The transition wavelengths, transition probabilities, line strengths, and absorption oscillator strengths are reported for electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), magnetic quadrupole (M2) transitions from the ground state. We have compared our calculated results with available theoretical and experimental data and good agreement is achieved. We predict new energy levels, oscillator strengths, line strengths and transition probabilities, where no other experimental or theoretical results are available. The present complete set of results should be of great help in line identification and the interpretation of spectra, as well as in the modelling and diagnostics of astrophysical and fusion plasmas.

Energy Levels, Lifetimes, and Transition Rates for P-like Ions from Cr X to Zn XVI from Large-scale Relativistic Multiconfiguration Calculations

NASA Astrophysics Data System (ADS)

Wang, K.; Jönsson, P.; Gaigalas, G.; Radžiūtė, L.; Rynkun, P.; Del Zanna, G.; Chen, C. Y.

2018-04-01

The fully relativistic multiconfiguration Dirac–Hartree–Fock method is used to compute excitation energies and lifetimes for the 143 lowest states of the 3{s}23{p}3, 3s3p 4, 3{s}23{p}23d, 3s3p 33d, 3p 5, 3{s}23p3{d}2 configurations in P-like ions from Cr X to Zn XVI. Multipole (E1, M1, E2, M2) transition rates, line strengths, oscillator strengths, and branching fractions among these states are also given. Valence–valence and core–valence electron correlation effects are systematically accounted for using large basis function expansions. Computed excitation energies are compared with the NIST ASD and CHIANTI compiled values and previous calculations. The mean average absolute difference, removing obvious outliers, between computed and observed energies for the 41 lowest identified levels in Fe XII, is only 0.057%, implying that the computed energies are accurate enough to aid identification of new emission lines from the Sun and other astrophysical sources. The amount of energy and transition data of high accuracy are significantly increased for several P-like ions of astrophysics interest, where experimental data are still very scarce.

Using neural networks to represent potential surfaces as sums of products.

PubMed

Manzhos, Sergei; Carrington, Tucker

2006-11-21

By using exponential activation functions with a neural network (NN) method we show that it is possible to fit potentials to a sum-of-products form. The sum-of-products form is desirable because it reduces the cost of doing the quadratures required for quantum dynamics calculations. It also greatly facilitates the use of the multiconfiguration time dependent Hartree method. Unlike potfit product representation algorithm, the new NN approach does not require using a grid of points. It also produces sum-of-products potentials with fewer terms. As the number of dimensions is increased, we expect the advantages of the exponential NN idea to become more significant.

A robust and accurate center-frequency estimation (RACE) algorithm for improving motion estimation performance of SinMod on tagged cardiac MR images without known tagging parameters.

PubMed

Liu, Hong; Wang, Jie; Xu, Xiangyang; Song, Enmin; Wang, Qian; Jin, Renchao; Hung, Chih-Cheng; Fei, Baowei

2014-11-01

A robust and accurate center-frequency (CF) estimation (RACE) algorithm for improving the performance of the local sine-wave modeling (SinMod) method, which is a good motion estimation method for tagged cardiac magnetic resonance (MR) images, is proposed in this study. The RACE algorithm can automatically, effectively and efficiently produce a very appropriate CF estimate for the SinMod method, under the circumstance that the specified tagging parameters are unknown, on account of the following two key techniques: (1) the well-known mean-shift algorithm, which can provide accurate and rapid CF estimation; and (2) an original two-direction-combination strategy, which can further enhance the accuracy and robustness of CF estimation. Some other available CF estimation algorithms are brought out for comparison. Several validation approaches that can work on the real data without ground truths are specially designed. Experimental results on human body in vivo cardiac data demonstrate the significance of accurate CF estimation for SinMod, and validate the effectiveness of RACE in facilitating the motion estimation performance of SinMod. Copyright © 2014 Elsevier Inc. All rights reserved.

Application of the R-matrix method to photoionization of molecules.

PubMed

Tashiro, Motomichi

2010-04-07

The R-matrix method has been used for theoretical calculation of electron collision with atoms and molecules for long years. The method was also formulated to treat photoionization process, however, its application has been mostly limited to photoionization of atoms. In this work, we implement the R-matrix method to treat molecular photoionization problem based on the UK R-matrix codes. This method can be used for diatomic as well as polyatomic molecules, with multiconfigurational description for electronic states of both target neutral molecule and product molecular ion. Test calculations were performed for valence electron photoionization of nitrogen (N(2)) as well as nitric oxide (NO) molecules. Calculated photoionization cross sections and asymmetry parameters agree reasonably well with the available experimental results, suggesting usefulness of the method for molecular photoionization.

Transition properties of the Be-like Kα X-ray from Mg IX

NASA Astrophysics Data System (ADS)

Hu, Feng; Zhang, Shufang; Sun, Yan; Mei, Maofei; Sang, Cuicui; Yang, Jiamin

2017-12-01

Energy levels among the lowest 40 fine-structure levels in Be-like Mg IX are calculated using grasp2K code. The wavelengths, oscillator strengths, radiative rates and lifetimes for all possible Kα transitions have been calculated using the multiconfiguration Dirac-Fock method. The accuracy of the results is determined through extensive comparisons with the existing laboratory measurements and theoretical results. The present data can be used reliably for many purposes, such as the line identification of the observed spectra, and modelling and diagnostics of magnesium plasma.

Improving the distinguishable cluster results: spin-component scaling

NASA Astrophysics Data System (ADS)

Kats, Daniel

2018-06-01

The spin-component scaling is employed in the energy evaluation to improve the distinguishable cluster approach. SCS-DCSD reaction energies reproduce reference values with a root-mean-squared deviation well below 1 kcal/mol, the interaction energies are three to five times more accurate than DCSD, and molecular systems with a large amount of static electron correlation are still described reasonably well. SCS-DCSD represents a pragmatic approach to achieve chemical accuracy with a simple method without triples, which can also be applied to multi-configurational molecular systems.

Different Measures of Auditory and Visual Stroop Interference and Their Relationship to Speech Intelligibility in Noise

PubMed Central

Knight, Sarah; Heinrich, Antje

2017-01-01

Inhibition—the ability to suppress goal-irrelevant information—is thought to be an important cognitive skill in many situations, including speech-in-noise (SiN) perception. One way to measure inhibition is by means of Stroop tasks, in which one stimulus dimension must be named while a second, more prepotent dimension is ignored. The to-be-ignored dimension may be relevant or irrelevant to the target dimension, and the inhibition measure—Stroop interference (SI)—is calculated as the reaction time difference between the relevant and irrelevant conditions. Both SiN perception and inhibition are suggested to worsen with age, yet attempts to connect age-related declines in these two abilities have produced mixed results. We suggest that the inconsistencies between studies may be due to methodological issues surrounding the use of Stroop tasks. First, the relationship between SI and SiN perception may differ depending on the modality of the Stroop task; second, the traditional SI measure may not account for generalized slowing or sensory declines, and thus may not provide a pure interference measure. We investigated both claims in a group of 50 older adults, who performed two Stroop tasks (visual and auditory) and two SiN perception tasks. For each Stroop task, we calculated interference scores using both the traditional difference measure and methods designed to address its various problems, and compared the ability of these different scoring methods to predict SiN performance, alone and in combination with hearing sensitivity. Results from the two Stroop tasks were uncorrelated and had different relationships to SiN perception. Changing the scoring method altered the nature of the predictive relationship between Stroop scores and SiN perception, which was additionally influenced by hearing sensitivity. These findings raise questions about the extent to which different Stroop tasks and/or scoring methods measure the same aspect of cognition. They also highlight the importance of considering additional variables such as hearing ability when analyzing cognitive variables. PMID:28367129

Integrated Positioning for Coal Mining Machinery in Enclosed Underground Mine Based on SINS/WSN

PubMed Central

Hui, Jing; Wu, Lei; Yan, Wenxu; Zhou, Lijuan

2014-01-01

To realize dynamic positioning of the shearer, a new method based on SINS/WSN is studied in this paper. Firstly, the shearer movement model is built and running regularity of the shearer in coal mining face has been mastered. Secondly, as external calibration of SINS using GPS is infeasible in enclosed underground mine, WSN positioning strategy is proposed to eliminate accumulative error produced by SINS; then the corresponding coupling model is established. Finally, positioning performance is analyzed by simulation and experiment. Results show that attitude angle and position of the shearer can be real-timely tracked by integrated positioning strategy based on SINS/WSN, and positioning precision meet the demand of actual working condition. PMID:24574891

Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations.

PubMed

Lin, Hai; Zhao, Yan; Tishchenko, Oksana; Truhlar, Donald G

2006-09-01

The multiconfiguration molecular mechanics (MCMM) method is a general algorithm for generating potential energy surfaces for chemical reactions by fitting high-level electronic structure data with the help of molecular mechanical (MM) potentials. It was previously developed as an extension of standard MM to reactive systems by inclusion of multidimensional resonance interactions between MM configurations corresponding to specific valence bonding patterns, with the resonance matrix element obtained from quantum mechanical (QM) electronic structure calculations. In particular, the resonance matrix element is obtained by multidimensional interpolation employing a finite number of geometries at which electronic-structure calculations of the energy, gradient, and Hessian are carried out. In this paper, we present a strategy for combining MCMM with hybrid quantum mechanical molecular mechanical (QM/MM) methods. In the new scheme, electronic-structure information for obtaining the resonance integral is obtained by means of hybrid QM/MM calculations instead of fully QM calculations. As such, the new strategy can be applied to the studies of very large reactive systems. The new MCMM scheme is tested for two hydrogen-transfer reactions. Very encouraging convergence is obtained for rate constants including tunneling, suggesting that the new MCMM method, called QM/MM-MCMM, is a very general, stable, and efficient procedure for generating potential energy surfaces for large reactive systems. The results are found to converge well with respect to the number of Hessians. The results are also compared to calculations in which the resonance integral data are obtained by pure QM, and this illustrates the sensitivity of reaction rate calculations to the treatment of the QM-MM border. For the smaller of the two systems, comparison is also made to direct dynamics calculations in which the potential energies are computed quantum mechanically on the fly.

Photodissociation dynamics in the first absorption band of pyrrole. I. Molecular Hamiltonian and the Herzberg-Teller absorption spectrum for the A12(π σ* ) ←X˜ 1 A1(π π ) transition

NASA Astrophysics Data System (ADS)

Picconi, David; Grebenshchikov, Sergy Yu.

2018-03-01

This paper opens a series in which the photochemistry of the two lowest πσ* states of pyrrole and their interaction with each other and with the ground electronic state X ˜ are studied using ab initio quantum mechanics. New 24-dimensional potential energy surfaces for the photodissociation of the N-H bond and the formation of the pyrrolyl radical are calculated using the multiconfigurational perturbation theory (CASPT2) for the electronic states X ˜ (π π ) , 11A2(πσ*), and 11B1(πσ*) and locally diabatized. In this paper, the ab initio calculations are described and the photodissociation in the state 11A2(πσ*) is analyzed. The excitation 11 A2←X ˜ is mediated by the coordinate dependent transition dipole moment functions constructed using the Herzberg-Teller expansion. Nuclear dynamics, including 6, 11, and 15 active degrees of freedom, are studied using the multi-configurational time-dependent Hartree method. The focus is on the frequency resolved absorption spectrum as well as on the dissociation time scales and the resonance lifetimes. Calculations are compared with available experimental data. An approximate convolution method is developed and validated, with which absorption spectra can be calculated and assigned in terms of vibrational quantum numbers. The method represents the total absorption spectrum as a convolution of the diffuse spectrum of the detaching H-atom and the Franck-Condon spectrum of the heteroaromatic ring. Convolution calculation requires a minimal quantum chemical input and is a promising tool for studying the πσ* photodissociation in model biochromophores.

Anharmonic frequencies of CX2Y2 (X, Y = O, N, F, H, D) isomers and related systems obtained from vibrational multiconfiguration self-consistent field theory.

PubMed

Pfeiffer, Florian; Rauhut, Guntram

2011-10-13

Accurate anharmonic frequencies are provided for molecules of current research, i.e., diazirines, diazomethane, the corresponding fluorinated and deuterated compounds, their dioxygen analogs, and others. Vibrational-state energies were obtained from state-specific vibrational multiconfiguration self-consistent field theory (VMCSCF) based on multilevel potential energy surfaces (PES) generated from explicitly correlated coupled cluster, CCSD(T)-F12a, and double-hybrid density functional calculations, B2PLYP. To accelerate the vibrational structure calculations, a configuration selection scheme as well as a polynomial representation of the PES have been exploited. Because experimental data are scarce for these systems, many calculated frequencies of this study are predictions and may guide experiments to come.

Myocardial motion estimation of tagged cardiac magnetic resonance images using tag motion constraints and multi-level b-splines interpolation.

PubMed

Liu, Hong; Yan, Meng; Song, Enmin; Wang, Jie; Wang, Qian; Jin, Renchao; Jin, Lianghai; Hung, Chih-Cheng

2016-05-01

Myocardial motion estimation of tagged cardiac magnetic resonance (TCMR) images is of great significance in clinical diagnosis and the treatment of heart disease. Currently, the harmonic phase analysis method (HARP) and the local sine-wave modeling method (SinMod) have been proven as two state-of-the-art motion estimation methods for TCMR images, since they can directly obtain the inter-frame motion displacement vector field (MDVF) with high accuracy and fast speed. By comparison, SinMod has better performance over HARP in terms of displacement detection, noise and artifacts reduction. However, the SinMod method has some drawbacks: 1) it is unable to estimate local displacements larger than half of the tag spacing; 2) it has observable errors in tracking of tag motion; and 3) the estimated MDVF usually has large local errors. To overcome these problems, we present a novel motion estimation method in this study. The proposed method tracks the motion of tags and then estimates the dense MDVF by using the interpolation. In this new method, a parameter estimation procedure for global motion is applied to match tag intersections between different frames, ensuring specific kinds of large displacements being correctly estimated. In addition, a strategy of tag motion constraints is applied to eliminate most of errors produced by inter-frame tracking of tags and the multi-level b-splines approximation algorithm is utilized, so as to enhance the local continuity and accuracy of the final MDVF. In the estimation of the motion displacement, our proposed method can obtain a more accurate MDVF compared with the SinMod method and our method can overcome the drawbacks of the SinMod method. However, the motion estimation accuracy of our method depends on the accuracy of tag lines detection and our method has a higher time complexity. Copyright © 2015 Elsevier Inc. All rights reserved.

Sorted Index Numbers for Privacy Preserving Face Recognition

NASA Astrophysics Data System (ADS)

Wang, Yongjin; Hatzinakos, Dimitrios

2009-12-01

This paper presents a novel approach for changeable and privacy preserving face recognition. We first introduce a new method of biometric matching using the sorted index numbers (SINs) of feature vectors. Since it is impossible to recover any of the exact values of the original features, the transformation from original features to the SIN vectors is noninvertible. To address the irrevocable nature of biometric signals whilst obtaining stronger privacy protection, a random projection-based method is employed in conjunction with the SIN approach to generate changeable and privacy preserving biometric templates. The effectiveness of the proposed method is demonstrated on a large generic data set, which contains images from several well-known face databases. Extensive experimentation shows that the proposed solution may improve the recognition accuracy.

Selective layer disordering in intersubband Al 0.028Ga 0.972 N/AlN superlattices with silicon nitride capping layer

DOE PAGES

Wierer, Jonathan J.; Allerman, Andrew A.; Skogen, Erik J.; ...

2015-06-01

We demonstrate the selective layer disordering in intersubband Al 0.028Ga 0.972 N/AlN superlattices using a silicon nitride (SiN x) capping layer. The (SiN x) capped superlattice exhibits suppressed layer disordering under high-temperature annealing. In addition, the rate of layer disordering is reduced with increased SiN x thickness. The layer disordering is caused by Si diffusion, and the SiN x layer inhibits vacancy formation at the crystal surface and ultimately, the movement of Al and Ga atoms across the heterointerfaces. In conclusion, patterning of the SiN x layer results in selective layer disordering, an attractive method to integrate active and passivemore » III–nitride-based intersubband devices.« less

Adaptive multiconfigurational wave functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Evangelista, Francesco A., E-mail: francesco.evangelista@emory.edu

2014-03-28

A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff Λ. These are constructed from a model space containing determinants with energy relative to that of the most stable determinant no greater than Λ. The resulting Λ-CI wave function is adaptive, being able to represent both single-reference and multireference electronic states. We also consider a more compact wave function parameterization (Λ+SD-CI), which is based on a small Λ-CI reference and adds a selection of all the singly and doubly excited determinants generated from it. We report two heuristic algorithms to build Λ-CI wave functions.more » The first is based on an approximate prescreening of the full configuration interaction space, while the second performs a breadth-first search coupled with pruning. The Λ-CI and Λ+SD-CI approaches are used to compute the dissociation curve of N{sub 2} and the potential energy curves for the first three singlet states of C{sub 2}. Special attention is paid to the issue of energy discontinuities caused by changes in the size of the Λ-CI wave function along the potential energy curve. This problem is shown to be solvable by smoothing the matrix elements of the Hamiltonian. Our last example, involving the Cu{sub 2}O{sub 2}{sup 2+} core, illustrates an alternative use of the Λ-CI method: as a tool to both estimate the multireference character of a wave function and to create a compact model space to be used in subsequent high-level multireference coupled cluster computations.« less

Sin(x)**2 + cos(x)**2 = 1. [programming identities using comparative combinatorial substitutions

NASA Technical Reports Server (NTRS)

Stoutemyer, D. R.

1977-01-01

Attempts to achieve tasteful automatic employment of the identities sin sq x + cos sq x = 1 and cos sq h x -sin sq h x = 1 in a manner which truly minimizes the complexity of the resulting expression are described. The disappointments of trigonometric reduction, trigonometric expansion, pattern matching, Poisson series, and Demoivre's theorem are related. The advantages of using the method of comparative combinatorial substitutions are illustrated.

Double Photoionization of helium atom using Screening Potential Approach

NASA Astrophysics Data System (ADS)

Saha, Haripada

2014-05-01

The triple differential cross section for double Photoionization of helium atom will be investigated using our recently extended MCHF method. It is well known that electron correlation effects in both the initial and the final states are very important. To incorporate these effects we will use the multi-configuration Hartree-Fock method to account for electron correlation in the initial state. The electron correlation in the final state will be taken into account using the angle-dependent screening potential approximation. The triple differential cross section (TDCS) will be calculated for 20 eV photon energy, which has experimental results. Our results will be compared with available experimental and the theoretical observations.

New Spectroscopic Solution of the Eclipsing Binary HX Vel A

NASA Astrophysics Data System (ADS)

Sürgit, D.; Erdem, A.; Özkardeş, B.; Butland, R.; Budding, E.

2015-07-01

We present a preliminary analysis of new spectroscopic observations of the southern binary HX Vel A. High-resolution spectroscopic observations were made at the Mt. John University Observatory in 2014. Radial velocities for HX Vel A were determined from the Gaussian profile-fitting method. The Keplerian radial velocity model gives the close binary mass ratio as 0.57±0.06. The resulting orbital elements are a1sin i=0.0086 ±0.0003 au, a2sin i=0.0151 ±0.0003 au, M1 sin3i =0.887 ±0.046 M⊙, and M2 sin3i =0.504 ±0.032 M⊙.

High-performance Thin-layer Chromatography Method Development, Validation, and Simultaneous Quantification of Four Compounds Identified in Standardized Extracts of Orthosiphon stamineus.

PubMed

Hashim, Suzana; Beh, Hooi Kheng; Hamil, Mohamad Shahrul Ridzuan; Ismail, Zhari; Majid, Amin Malik Shah Abdul

2016-01-01

Orthosiphon stamineus is a medicinal herb widely grown in Southeast Asia and tropical countries. It has been used traditionally as a diuretic, abdominal pain, kidney and bladder inflammation, gout, and hypertension. This study aims to develop and validate the high-performance thin layer chromatography (HPTLC) method for quantification of rosmarinic acid (RA), 3'-hydroxy-5,6,7,4'-tetramethoxyflavone (TMF), sinensitin (SIN) and eupatorin (EUP) found in ethanol, 50% ethanol and water extract of O. stamineus leaves. HPTLC method was conducted using an HPTLC system with a developed mobile phase system of toluene: ethyl acetate: formic acid (3:7:0.1) performed on precoated silica gel 60 F254 TLC plates. The method was validated based on linearity, accuracy, precision, limit of detection, limit of quantification (LOQ), and specificity, respectively. The detection of spots was observed at ultraviolet 254 nm and 366 nm. The linearity of RA, TMF, SIN, and EUP were obtained between 10 and 100 ng/spot with high correlation coefficient value (R 2 ) of more than 0.986. The limit of detection was found to be 122.47 ± 3.95 (RA), 43.38 ± 0.79 (SIN), 17.26 ± 1.16 (TMF), and 46.80 ± 1.33 ng/spot (EUP), respectively. Whereas the LOQ was found to be 376.44 ± 6.70 (RA), 131.45 ± 2.39 (SIN), 52.30 ± 2.01 (TMF), and 141.82 ± 1.58 ng/spot (EUP), respectively. The proposed method showed good linearity, precision, accuracy, and high sensitivity. Hence, it may be applied in a routine quantification of RA, SIN, TMF, and EUP found in ethanol, 50% of ethanol and water extract of O. stamineus leaves. HPTLC method provides rapid estimation of the marker compound for routine quality control analysis.The established HPTLC method is rapid for qualitative and quantitative fingerprinting of Orthosiphon stamineus extract used for commercial product.Four identified markers (RA, SIN, EUP and TMF) found in three a different type of O. stamineus extracts specifically ethanol, 50% ethanol and water extract were successfully quantified using HPTLC method. Abbreviations Used : HPTLC: High-performance thin layer chromatography; RA: Rosmarinic acid; TMF: 3'-hydroxy-5,6,7,4'-tetramethoxyflavone; SIN: Sinensitin; EUP: Eupatorin; E: Ethanol; EW: 50% ethanol; W: Water; BK: Batu Kurau; KB: Kepala Batas; S: Sik; CJ: Changkat Jering; SB: Sungai Buloh.

Sinomenine inhibits lipopolysaccharide-induced inflammatory injury by regulation of miR-101/MKP-1/JNK pathway in keratinocyte cells.

PubMed

Liu, Shumei; Man, Yigang; Zhao, Li

2018-05-01

Recent studies have demonstrated that Sinomenine (SIN) exerted anti-inflammatory effect in various immune-related diseases. However, the effect of SIN on glucocorticoids dermatitis has not been investigated. In our study, we aimed to explore the effect of SIN on lipopolysaccharide (LPS)-induced inflammatory injury in HaCaT cells. We constructed an inflammatory injury model of LPS-induced HaCaT cells, then SIN was added to LPS-treated cells, cell viability, apoptosis, apoptosis-associated factors and inflammatory cytokines were detected by CCK-8, flow cytometry, western blot, qRT-PCR and ELISA. Subsequently, miR-101 mimic and mimic control were transfected into HaCaT cells to investigate the effect of SIN and miR-101 on LPS-induced cells injury. Furthermore, MKP-1 and JNK signal pathways were measured by qRT-PCR and western blot. Finally, the animal experiment was performed to further clarify the effect of SIN on inflammatoty injury. LPS suppressed cell viability, promoted apoptosis and increased IL-6, IL-8 and TNF-α expressions and secretions in HaCaT cells. SIN significantly alleviated LPS-induced HaCaT cells injury. Additionally, SIN down-regulated miR-101 expression, and the protective effect of SIN on LPS-induced inflammatory injury was abolished by miR-101 overexpression. Besides, SIN promoted MKP-1 expression by down-regulation of miR-101, and SIN inhibited JNK signal pathway by up-regulation of MKP-1 expression in LPS-treated HaCaT cells. Animal experiments revealed that SIN exhibited anti-inflammatory effects in vivo. The data indicated that SIN attenuated LPS-induced inflammatory injury by regulation of miR-101, MKP-1 and JNK pathway. These findings might provide a novel method for treatment of glucocorticoids dermatitis. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics

PubMed Central

Yamashita, Takefumi; Peng, Yuxing; Knight, Chris; Voth, Gregory A.

2012-01-01

It is a computationally demanding task to explicitly simulate the electronic degrees of freedom in a system to observe the chemical transformations of interest, while at the same time sampling the time and length scales required to converge statistical properties and thus reduce artifacts due to initial conditions, finite-size effects, and limited sampling. One solution that significantly reduces the computational expense consists of molecular models in which effective interactions between particles govern the dynamics of the system. If the interaction potentials in these models are developed to reproduce calculated properties from electronic structure calculations and/or ab initio molecular dynamics simulations, then one can calculate accurate properties at a fraction of the computational cost. Multiconfigurational algorithms model the system as a linear combination of several chemical bonding topologies to simulate chemical reactions, also sometimes referred to as “multistate”. These algorithms typically utilize energy and force calculations already found in popular molecular dynamics software packages, thus facilitating their implementation without significant changes to the structure of the code. However, the evaluation of energies and forces for several bonding topologies per simulation step can lead to poor computational efficiency if redundancy is not efficiently removed, particularly with respect to the calculation of long-ranged Coulombic interactions. This paper presents accurate approximations (effective long-range interaction and resulting hybrid methods) and multiple-program parallelization strategies for the efficient calculation of electrostatic interactions in reactive molecular simulations. PMID:25100924

Multiconfigurational nature of 5f orbitals in uranium and plutonium intermetallics

PubMed Central

Booth, C.H.; Jiang, Yu; Wang, D.L.; Mitchell, J.N.; Tobash, P.H.; Bauer, E.D.; Wall, M.A.; Allen, P.G.; Sokaras, D.; Nordlund, D.; Weng, T.-C.; Torrez, M.A.; Sarrao, J.L.

2012-01-01

Uranium and plutonium’s 5f electrons are tenuously poised between strongly bonding with ligand spd-states and residing close to the nucleus. The unusual properties of these elements and their compounds (e.g., the six different allotropes of elemental plutonium) are widely believed to depend on the related attributes of f-orbital occupancy and delocalization for which a quantitative measure is lacking. By employing resonant X-ray emission spectroscopy (RXES) and X-ray absorption near-edge structure (XANES) spectroscopy and making comparisons to specific heat measurements, we demonstrate the presence of multiconfigurational f-orbital states in the actinide elements U and Pu and in a wide range of uranium and plutonium intermetallic compounds. These results provide a robust experimental basis for a new framework toward understanding the strongly-correlated behavior of actinide materials. PMID:22706643

Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory.

PubMed

Stoyanova, Alexandrina; Teale, Andrew M; Toulouse, Julien; Helgaker, Trygve; Fromager, Emmanuel

2013-10-07

The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new decomposition of the short-range exchange-correlation energy relies on the auxiliary long-range interacting wavefunction rather than the Kohn-Sham (KS) determinant. The advantage, relative to the traditional KS decomposition, is that the wavefunction part of the energy is now computed with the regular (fully interacting) Hamiltonian. One potential drawback is that, because of double counting, the wavefunction used to compute the energy cannot be obtained by minimizing the energy expression with respect to the wavefunction parameters. The problem is overcome by using short-range optimized effective potentials (OEPs). The resulting combination of OEP techniques with wavefunction theory has been investigated in this work, at the Hartree-Fock (HF) and multi-configuration self-consistent-field (MCSCF) levels. In the HF case, an analytical expression for the energy gradient has been derived and implemented. Calculations have been performed within the short-range local density approximation on H2, N2, Li2, and H2O. Significant improvements in binding energies are obtained with the new decomposition of the short-range energy. The importance of optimizing the short-range OEP at the MCSCF level when static correlation becomes significant has also been demonstrated for H2, using a finite-difference gradient. The implementation of the analytical gradient for MCSCF wavefunctions is currently in progress.

Efficient construction of producer cell lines for a SIN lentiviral vector for SCID-X1 gene therapy by concatemeric array transfection

PubMed Central

Throm, Robert E.; Ouma, Annastasia A.; Zhou, Sheng; Chandrasekaran, Anantharaman; Lockey, Timothy; Greene, Michael; De Ravin, Suk See; Moayeri, Morvarid; Malech, Harry L.; Sorrentino, Brian P.

2009-01-01

Retroviral vectors containing internal promoters, chromatin insulators, and self-inactivating (SIN) long terminal repeats (LTRs) may have significantly reduced genotoxicity relative to the conventional retroviral vectors used in recent, otherwise successful clinical trials. Large-scale production of such vectors is problematic, however, as the introduction of SIN vectors into packaging cells cannot be accomplished with the traditional method of viral transduction. We have derived a set of packaging cell lines for HIV-based lentiviral vectors and developed a novel concatemeric array transfection technique for the introduction of SIN vector genomes devoid of enhancer and promoter sequences in the LTR. We used this method to derive a producer cell clone for a SIN lentiviral vector expressing green fluorescent protein, which when grown in a bioreactor generated more than 20 L of supernatant with titers above 107 transducing units (TU) per milliliter. Further refinement of our technique enabled the rapid generation of whole populations of stably transformed cells that produced similar titers. Finally, we describe the construction of an insulated, SIN lentiviral vector encoding the human interleukin 2 receptor common γ chain (IL2RG) gene and the efficient derivation of cloned producer cells that generate supernatants with titers greater than 5 × 107 TU/mL and that are suitable for use in a clinical trial for X-linked severe combined immunodeficiency (SCID-X1). PMID:19286997

Local Observability Analysis of Star Sensor Installation Errors in a SINS/CNS Integration System for Near-Earth Flight Vehicles.

PubMed

Yang, Yanqiang; Zhang, Chunxi; Lu, Jiazhen

2017-01-16

Strapdown inertial navigation system/celestial navigation system (SINS/CNS) integrated navigation is a fully autonomous and high precision method, which has been widely used to improve the hitting accuracy and quick reaction capability of near-Earth flight vehicles. The installation errors between SINS and star sensors have been one of the main factors that restrict the actual accuracy of SINS/CNS. In this paper, an integration algorithm based on the star vector observations is derived considering the star sensor installation error. Then, the star sensor installation error is accurately estimated based on Kalman Filtering (KF). Meanwhile, a local observability analysis is performed on the rank of observability matrix obtained via linearization observation equation, and the observable conditions are presented and validated. The number of star vectors should be greater than or equal to 2, and the times of posture adjustment also should be greater than or equal to 2. Simulations indicate that the star sensor installation error could be readily observable based on the maneuvering condition; moreover, the attitude errors of SINS are less than 7 arc-seconds. This analysis method and conclusion are useful in the ballistic trajectory design of near-Earth flight vehicles.

Diels–Alder Reactions of Allene with Benzene and Butadiene: Concerted, Stepwise, and Ambimodal Transition States

PubMed Central

2015-01-01

Multiconfigurational complete active space methods (CASSCF and CASPT2) have been used to investigate the (4 + 2) cycloadditions of allene with butadiene and with benzene. Both concerted and stepwise radical pathways were examined to determine the mechanism of the Diels–Alder reactions with an allene dienophile. Reaction with butadiene occurs via a single ambimodal transition state that can lead to either the concerted or stepwise trajectories along the potential energy surface, while reaction with benzene involves two separate transition states and favors the concerted mechanism relative to the stepwise mechanism via a diradical intermediate. PMID:25216056

MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

NASA Astrophysics Data System (ADS)

Richings, Gareth W.; Habershon, Scott

2018-04-01

We present significant algorithmic improvements to a recently proposed direct quantum dynamics method, based upon combining well established grid-based quantum dynamics approaches and expansions of the potential energy operator in terms of a weighted sum of Gaussian functions. Specifically, using a sum of low-dimensional Gaussian functions to represent the potential energy surface (PES), combined with a secondary fitting of the PES using singular value decomposition, we show how standard grid-based quantum dynamics methods can be dramatically accelerated without loss of accuracy. This is demonstrated by on-the-fly simulations (using both standard grid-based methods and multi-configuration time-dependent Hartree) of both proton transfer on the electronic ground state of salicylaldimine and the non-adiabatic dynamics of pyrazine.

Optical and electrical characterization methods of plasma-induced damage in silicon nitride films

NASA Astrophysics Data System (ADS)

Kuyama, Tomohiro; Eriguchi, Koji

2018-06-01

We proposed evaluation methods of plasma-induced damage (PID) in silicon nitride (SiN) films. The formation of an oxide layer by air exposure was identified for damaged SiN films by X-ray photoelectron spectroscopy (XPS). Bruggeman’s effective medium approximation was employed for an optical model consisting of damaged and undamaged layers, which is applicable to an in-line monitoring by spectroscopic ellipsometry (SE). The optical thickness of the damaged layer — an oxidized layer — extended after plasma exposure, which was consistent with the results obtained by a diluted hydrofluoric acid (DHF) wet etching. The change in the conduction band edge of the damaged SiN films was presumed from two electrical techniques, i.e., current–voltage (I–V) measurement and time-dependent dielectric breakdown (TDDB) test with a constant voltage stress. The proposed techniques can be used for assigning the plasma-induced structural change in an SiN film widely used as an etch-protecting layer.

Protective Effects of Sinomenine on CFA-Induced Inflammatory Pain in Rats.

PubMed

Yuan, Yan; Zhang, Yongjun; He, Xiaofeng; Fan, Shengdeng

2018-04-05

BACKGROUND The purpose of this study was to investigate the effects of sinomenine (SIN) on CFA-induced inflammatory pain in rats, and to explore the underlying molecular mechanisms. MATERIAL AND METHODS To determine the potential influences of SIN in the pathogenesis of inflammatory pain, an inflammatory pain (IP) mouse model was established and rats were treated with SIN (30 mg/kg). Behavioral tests were used to assess the MWT and TWL of the rats. ELISA assay was used to detect the level of inflammation cytokines. Western blotting and qRT-PCR were carried out to measure the related protein and mRNA expression level, respectively. RESULTS We found that the MWT and TWL of the CFA-treated rats were markedly lower than that of the control rats, and they were significantly increased by SIN administration. The results suggest that IP rats had higher levels of TNF-α, IL-1β and IL-6 compared with the control rats. SIN administration decreased the levels of TNF-α, IL-1β, and IL-6. In addition, we found that p-p65 and p-p38 expression notably decreased after SIN treatment in IP rats. Moreover, the results showed that SIN inhibited Cox-2 and PGE2 expression in IP rats. CONCLUSIONS The data indicate that SIN had a protective role in inflammatory pain through repressing inflammatory mediators via preventing the p38MAPK-NF-κB pathway.

Trapping penguins with entangled B mesons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dadisman, Ryan; Gardner, Susan; Yan, Xinshuai

2016-01-08

Our first direct observation of time-reversal (T) violation in the BBsystem was reported by the BaBar Collaboration, employing the method of Bañuls and Bernabéu. Given this, we generalize their analysis of the time-dependent T-violating asymmetry (AT) to consider different choices of CP tags for which the dominant amplitudes have the same weak phase. As one application, we find that it is possible to measure departures from the universality of sin(2β)directly. If sin(2β)is universal, as in the Standard Model, the method permits the direct determination of penguin effects in these channels. This method, although no longer a strict test of T,more » can yield tests of the sin(2β)universality, or, alternatively, of penguin effects, of much improved precision even with existing data sets.« less

Quantum Tunneling in Testosterone 6β-Hydroxylation by Cytochrome P450: Reaction Dynamics Calculations Employing Multiconfiguration Molecular-Mechanical Potential Energy Surfaces

NASA Astrophysics Data System (ADS)

Zhang, Yan; Lin, Hai

2009-05-01

Testosterone hydroxylation is a prototypical reaction of human cytochrome P450 3A4, which metabolizes about 50% of oral drugs on the market. Reaction dynamics calculations were carried out for the testosterone 6β-hydrogen abstraction and the 6β-d1-testosterone 6β-duterium abstraction employing a model that consists of the substrate and the active oxidant compound I. The calculations were performed at the level of canonical variational transition state theory with multidimensional tunneling and were based on a semiglobal full-dimensional potential energy surface generated by the multiconfiguration molecular mechanics technique. The tunneling coefficients were found to be around 3, indicating substantial contributions by quantum tunneling. However, the tunneling made only modest contributions to the kinetic isotope effects. The kinetic isotope effects were computed to be about 2 in the doublet spin state and about 5 in the quartet spin state.

ELECTRONIC STRUCTURE FOR THE GROUND STATE OF T1H FROM RELATIVISTIC MULTICONFIGURATION SCF CALCULATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christiansen, P.A.; Pitzer, K.S.

The dissociation curve for the ground state of TlH was computed using a relativistic {omega}-{omega} coupling formalism. The relativistic effects represented by the Dirac equation were introduced using effective potentials generated from atomic Dirac-Fock wave functions using a generalization of the improved effective potential formulation of Christiansen, Lee, and Pitzer. The multiconfiguration SCF treatment used is a generalization of the two-component molecular spinor formalism of Lee, Ermler, and Pitzer. Using a five configuration wave function we were able to obtain approximately 85% of the experimental dissociation energy. Our computations indicate that the bond is principally sigma in form, despite themore » large spin-orbit splitting in atomic thallium. Furthermore the bond appears to be slightly ionic (Tl{sup +}H{sup -}) with about 0.3 extra electron charge on the hydrogen.« less

Electronic structure for the ground state of TlH from relativistic multiconfiguration SCF calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christiansen, P.A.; Pitzer, K.S.

The dissociation curve for the ground state of TlH was computed using a relativistic ..omega..--..omega.. coupling formalism. The relativistic effects represented by the Dirac equation were introduced using effective potentials generated from atomic Dirac--Fock wave functions using a generalization of the improved effective potential formulation of Christiansen, Lee, and Pitzer. The multiconfiguration SCF treatment used is a generalization of the two-component molecular spinor formalism of Lee, Ermler, and Pitzer. Using a five configuration wave function we were able to obtain approximately 85% of the experimental dissociation energy. Our computations indicate that the bond is principally sigma in form, despite themore » large spin--orbit splitting in atomic thallium. Furthermore the bond appears to be slightly ionic (Tl/sup +/H/sup -/) with about 0.3 extra electron charge on the hydrogen.« less

Piecewise compensation for the nonlinear error of fiber-optic gyroscope scale factor

NASA Astrophysics Data System (ADS)

Zhang, Yonggang; Wu, Xunfeng; Yuan, Shun; Wu, Lei

2013-08-01

Fiber-Optic Gyroscope (FOG) scale factor nonlinear error will result in errors in Strapdown Inertial Navigation System (SINS). In order to reduce nonlinear error of FOG scale factor in SINS, a compensation method is proposed in this paper based on curve piecewise fitting of FOG output. Firstly, reasons which can result in FOG scale factor error are introduced and the definition of nonlinear degree is provided. Then we introduce the method to divide the output range of FOG into several small pieces, and curve fitting is performed in each output range of FOG to obtain scale factor parameter. Different scale factor parameters of FOG are used in different pieces to improve FOG output precision. These parameters are identified by using three-axis turntable, and nonlinear error of FOG scale factor can be reduced. Finally, three-axis swing experiment of SINS verifies that the proposed method can reduce attitude output errors of SINS by compensating the nonlinear error of FOG scale factor and improve the precision of navigation. The results of experiments also demonstrate that the compensation scheme is easy to implement. It can effectively compensate the nonlinear error of FOG scale factor with slightly increased computation complexity. This method can be used in inertial technology based on FOG to improve precision.

The ethics of sin taxes.

PubMed

Green, Rebecca

2011-01-01

ABSTRACT The current global economic crisis is forcing governments to consider a variety of methods to generate funds for infrastructure. In the United States, smoking-related illness and an obesity epidemic are forcing public health institutions to consider a variety of methods to influence health behaviors of entire target groups. In this paper, the author uses a public health nursing model, the Public Health Code of Ethics (Public Health Leadership Society, 2002), the American Nurses' Association (ANA) Code of Ethics (2001), and other relevant ethical theory to weigh and balance the arguments for and against the use of sin taxes. A position advocating the limited use of sin taxes is supported as a reasonable stance for the public health professional. © 2010 Wiley Periodicals, Inc.

Local Observability Analysis of Star Sensor Installation Errors in a SINS/CNS Integration System for Near-Earth Flight Vehicles

PubMed Central

Yang, Yanqiang; Zhang, Chunxi; Lu, Jiazhen

2017-01-01

Strapdown inertial navigation system/celestial navigation system (SINS/CNS) integrated navigation is a fully autonomous and high precision method, which has been widely used to improve the hitting accuracy and quick reaction capability of near-Earth flight vehicles. The installation errors between SINS and star sensors have been one of the main factors that restrict the actual accuracy of SINS/CNS. In this paper, an integration algorithm based on the star vector observations is derived considering the star sensor installation error. Then, the star sensor installation error is accurately estimated based on Kalman Filtering (KF). Meanwhile, a local observability analysis is performed on the rank of observability matrix obtained via linearization observation equation, and the observable conditions are presented and validated. The number of star vectors should be greater than or equal to 2, and the times of posture adjustment also should be greater than or equal to 2. Simulations indicate that the star sensor installation error could be readily observable based on the maneuvering condition; moreover, the attitude errors of SINS are less than 7 arc-seconds. This analysis method and conclusion are useful in the ballistic trajectory design of near-Earth flight vehicles. PMID:28275211

Multiconfiguration Self-Consistent Field Study on Formonitrile Imine and N-Substituted Nitrile Imines HCN2-R: Energy Component Analysis of the Pseudo-Jahn-Teller Effect.

PubMed

Toyota, Azumao; Muramatsu, Takashi; Koseki, Shiro

2017-03-23

Stable geometrical structures for formonitrile imine (1) and N-substituted nitrile imines HCN 2 -R (R = Li, BeH, BH 2 , CH 3 , CN, CCH, C 6 H 5 , NH 2 , OH, and F) (2-11) were examined by using the multiconfiguration self-consistent-field (MCSCF) method followed by second-order configuration interaction (SOCI) calculations and second-order multiconfiguration quasi-degenerate perturbation theory (MCQDPT2) calculations, together with the aug-cc-pVTZ basis sets. The results show that 1 suffers a pseudo-Jahn-Teller (JT) distortion from a linear C ∞v structure to a C 1 structure via a planar bent C s structure. Each of the others is found to undergo pseudo-JT distortion from a symmetrical structure to a planar bent C s structure for 2, 3, and 7 and to a C 1 structure for 4, 5, 6, 8, 9, 10, and 11. At the stationary structures of 1-11, the structural characteristics were briefly discussed in terms of allenic and propargylic. To elucidate the nature of pseudo-JT distortions, energy component analyses were carried out at the MCSCF+SOCI level of theory at all of the stationary structures for the relevant molecules. In most of the molecules examined, pseudo-JT stabilizations were classified into two groups, one in which the stability arises from a lowering of the energy of the attractive term V en and the other in which the stability results from a lowering of the energy of the repulsive terms V nn and V ee . In addition to the above two groups, it was also found that the following three groups are responsible for the pseudo-JT stabilizations in a certain stage of the structural changes. Namely, one is a lowering of the energy of the term V ee observed in 6, another is a lowering of the energy of the terms V ee and V en observed in 9-11, and the other is a lowering of the energy of the terms V en and V nn observed in 10. These energetic behaviors were accounted in terms of an elongation or a contraction of the molecular skeleton, a migration of electrons from one part of the molecule to other parts, and the combined effects arising from these two factors.

Quantum dynamical simulation of photoinduced electron transfer processes in dye-semiconductor systems: theory and application to coumarin 343 at TiO₂.

PubMed

Li, Jingrui; Kondov, Ivan; Wang, Haobin; Thoss, Michael

2015-04-10

A recently developed methodology to simulate photoinduced electron transfer processes at dye-semiconductor interfaces is outlined. The methodology employs a first-principles-based model Hamiltonian and accurate quantum dynamics simulations using the multilayer multiconfiguration time-dependent Hartree approach. This method is applied to study electron injection in the dye-semiconductor system coumarin 343-TiO2. Specifically, the influence of electronic-vibrational coupling is analyzed. Extending previous work, we consider the influence of Dushinsky rotation of the normal modes as well as anharmonicities of the potential energy surfaces on the electron transfer dynamics.

A single-electron picture based on the multiconfiguration time-dependent Hartree-Fock method: application to the anisotropic ionization and subsequent high-harmonic generation of the CO molecule

NASA Astrophysics Data System (ADS)

Ohmura, S.; Kato, T.; Oyamada, T.; Koseki, S.; Ohmura, H.; Kono, H.

2018-02-01

The mechanisms of anisotropic near-IR tunnel ionization and high-order harmonic generation (HHG) in a CO molecule are theoretically investigated by using the multiconfiguration time-dependent Hartree-Fock (MCTDHF) method developed for the simulation of multielectron dynamics of molecules. The multielectron dynamics obtained by numerically solving the equations of motion (EOMs) in the MCTDHF method is converted to a single orbital picture in the natural orbital representation where the first-order reduced density matrix is diagonalized. The ionization through each natural orbital is examined and the process of HHG is classified into different optical paths designated by a combinations of initial, intermediate and final natural orbitals. The EOMs for natural spin-orbitals are also derived within the framework of the MCTDHF, which maintains the first-order reduced density matrix to be a diagonal one throughout the time propagation of a many-electron wave function. The orbital dependent, time-dependent effective potentials that govern the dynamics of respective time-dependent natural orbitals are deduced from the derived EOMs, of which the temporal variation can be used to interpret the motion of the electron density associated with each natural spin-orbital. The roles of the orbital shape, multiorbital ionization, linear Stark effect and multielectron interaction in the ionization and HHG of a CO molecule are revealed by the effective potentials obtained. When the laser electric field points to the nucleus O from C, tunnel ionization from the C atom side is enhanced; a hump structure originating from multielectron interaction is then formed on the top of the field-induced distorted barrier of the HOMO effective potential. This hump formation, responsible for the directional anisotropy of tunnel ionization, restrains the influence of the linear Stark effect on the energy shifts of bound states.

Selection of active spaces for multiconfigurational wavefunctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keller, Sebastian; Boguslawski, Katharina; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch

2015-06-28

The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximatemore » the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F{sub 2}, ozone, and NO{sub 2}), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr{sub 2}). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions are discussed: finding the UHF solutions, discontinuities on potential energy surfaces, and inclusion of dynamical electron correlation and generalization to excited states.« less

Selection of active spaces for multiconfigurational wavefunctions

NASA Astrophysics Data System (ADS)

Keller, Sebastian; Boguslawski, Katharina; Janowski, Tomasz; Reiher, Markus; Pulay, Peter

2015-06-01

The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximate the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F2, ozone, and NO2), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr2). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions are discussed: finding the UHF solutions, discontinuities on potential energy surfaces, and inclusion of dynamical electron correlation and generalization to excited states.

A SINS/SRS/GNS Autonomous Integrated Navigation System Based on Spectral Redshift Velocity Measurements.

PubMed

Wei, Wenhui; Gao, Zhaohui; Gao, Shesheng; Jia, Ke

2018-04-09

In order to meet the requirements of autonomy and reliability for the navigation system, combined with the method of measuring speed by using the spectral redshift information of the natural celestial bodies, a new scheme, consisting of Strapdown Inertial Navigation System (SINS)/Spectral Redshift (SRS)/Geomagnetic Navigation System (GNS), is designed for autonomous integrated navigation systems. The principle of this SINS/SRS/GNS autonomous integrated navigation system is explored, and the corresponding mathematical model is established. Furthermore, a robust adaptive central difference particle filtering algorithm is proposed for this autonomous integrated navigation system. The simulation experiments are conducted and the results show that the designed SINS/SRS/GNS autonomous integrated navigation system possesses good autonomy, strong robustness and high reliability, thus providing a new solution for autonomous navigation technology.

Exact Solutions of Schrödinger Equation with Improved Ring-Shaped Non-Spherical Harmonic Oscillator and Coulomb Potential

NASA Astrophysics Data System (ADS)

Ndem Ikot, Akpan; Akpan, Ita O.; Abbey, T. M.; Hassanabadi, Hassan

2016-05-01

We propose improved ring shaped like potential of the form, V(r, θ) = V(r) + (ħ2/2Mr2)[(β sin2 θ + γ cos2 θ + λ) / sin θ cos θ]2 and its exact solutions are presented via the Nikiforov-Uvarov method. The angle dependent part V(θ) = (ħ2 / 2 Mr2)[(β sin2 θ + γ cos2 θ + λ) / sin θ cos θ]2, which is reported for the first time embodied the novel angle dependent (NAD) potential and harmonic novel angle dependent potential (HNAD) as special cases. We discuss in detail the effects of the improved ring shaped like potential on the radial parts of the spherical harmonic and Coulomb potentials.

Fixed interface charges between AlGaN barrier and gate stack composed of in situ grown SiN and Al{sub 2}O{sub 3} in AlGaN/GaN high electron mobility transistors with normally off capability

DOE Office of Scientific and Technical Information (OSTI.GOV)

Capriotti, M., E-mail: mattia.capriotti@tuwien.ac.at; Alexewicz, A.; Fleury, C.

2014-03-17

Using a generalized extraction method, the fixed charge density N{sub int} at the interface between in situ deposited SiN and 5 nm thick AlGaN barrier is evaluated by measurements of threshold voltage V{sub th} of an AlGaN/GaN metal insulator semiconductor high electron mobility transistor as a function of SiN thickness. The thickness of the originally deposited 50 nm thick SiN layer is reduced by dry etching. The extracted N{sub int} is in the order of the AlGaN polarization charge density. The total removal of the in situ SiN cap leads to a complete depletion of the channel region resulting in V{sub th} = +1 V.more » Fabrication of a gate stack with Al{sub 2}O{sub 3} as a second cap layer, deposited on top of the in situ SiN, is not introducing additional fixed charges at the SiN/Al{sub 2}O{sub 3} interface.« less

Method for quick thermal tolerancing of optical systems

NASA Astrophysics Data System (ADS)

Werschnik, J.; Uhlendorf, K.

2016-09-01

Optical systems for lithography (projection lens), inspection (micro-objectives) or laser material processing usually have tight specifications regarding focus and wave-front stability. The same is true regarding the field dependent properties. Especially projection lenses have tight specifications on field curvature, magnification and distortion. Unwanted heating either from internal or external sources lead to undesired changes of the above properties. In this work we show an elegant and fast method to analyze the thermal sensitivity using ZEMAX. The key point of this method is using the thermal changes of the lens data from the multi-configuration editor as starting point for a (standard) tolerance analysis. Knowing the sensitivity we can either define requirements on the environment or use it to systematically improve the thermal behavior of the lens. We demonstrate this method for a typical projection lens for which we optimized the thermal field curvature to a minimum.

A Novel Adaptive H∞ Filtering Method with Delay Compensation for the Transfer Alignment of Strapdown Inertial Navigation Systems.

PubMed

Lyu, Weiwei; Cheng, Xianghong

2017-11-28

Transfer alignment is always a key technology in a strapdown inertial navigation system (SINS) because of its rapidity and accuracy. In this paper a transfer alignment model is established, which contains the SINS error model and the measurement model. The time delay in the process of transfer alignment is analyzed, and an H∞ filtering method with delay compensation is presented. Then the H∞ filtering theory and the robust mechanism of H∞ filter are deduced and analyzed in detail. In order to improve the transfer alignment accuracy in SINS with time delay, an adaptive H∞ filtering method with delay compensation is proposed. Since the robustness factor plays an important role in the filtering process and has effect on the filtering accuracy, the adaptive H∞ filter with delay compensation can adjust the value of robustness factor adaptively according to the dynamic external environment. The vehicle transfer alignment experiment indicates that by using the adaptive H∞ filtering method with delay compensation, the transfer alignment accuracy and the pure inertial navigation accuracy can be dramatically improved, which demonstrates the superiority of the proposed filtering method.

Transactions of the Army Conference on Applied Mathematics and Computing (8th) Held in Ithaca, New York on 19-22 June 1990

DTIC Science & Technology

1991-02-01

Shamos, M I , "Computational Geometry", Ph.D Thesis , Department of Computer Science, Yale University, New Haven CT, 1978. [53] Steiglitz, K., An...431) whose real and imaginary parts are given by 222 mj cos OmJ + Az -mL cos 2 ML + MS Cos 2MS (432) mj sinO 0M cose OM = L sin aML cos ML + m S sin 9...Aequationes Math. 14, 1976, 271-291. 5. Greenwell, C.E., Finite element methods for partial integro-differential equations, Ph.D. Thesis , University of

Gaussian-based techniques for quantum propagation from the time-dependent variational principle: Formulation in terms of trajectories of coupled classical and quantum variables

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shalashilin, Dmitrii V.; Burghardt, Irene

2008-08-28

In this article, two coherent-state based methods of quantum propagation, namely, coupled coherent states (CCS) and Gaussian-based multiconfiguration time-dependent Hartree (G-MCTDH), are put on the same formal footing, using a derivation from a variational principle in Lagrangian form. By this approach, oscillations of the classical-like Gaussian parameters and oscillations of the quantum amplitudes are formally treated in an identical fashion. We also suggest a new approach denoted here as coupled coherent states trajectories (CCST), which completes the family of Gaussian-based methods. Using the same formalism for all related techniques allows their systematization and a straightforward comparison of their mathematical structuremore » and cost.« less

Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schröder, Markus, E-mail: Markus.Schroeder@pci.uni-heidelberg.de; Meyer, Hans-Dieter, E-mail: Hans-Dieter.Meyer@pci.uni-heidelberg.de

2014-07-21

We report energies and tunneling splittings of vibrational excited states of malonaldehyde which have been obtained using full dimensional quantum mechanical calculations. To this end we employed the multi configuration time-dependent Hartree method. The results have been obtained using a recently published potential energy surface [Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008)] which has been brought into a suitable form by a modified version of the n-mode representation which was used with two different arrangements of coordinates. The relevant terms of the expansion have been identified withmore » a Metropolis algorithm and a diffusion Monte-Carlo technique, respectively.« less

A SINS/SRS/GNS Autonomous Integrated Navigation System Based on Spectral Redshift Velocity Measurements

PubMed Central

Wei, Wenhui; Gao, Zhaohui; Gao, Shesheng; Jia, Ke

2018-01-01

In order to meet the requirements of autonomy and reliability for the navigation system, combined with the method of measuring speed by using the spectral redshift information of the natural celestial bodies, a new scheme, consisting of Strapdown Inertial Navigation System (SINS)/Spectral Redshift (SRS)/Geomagnetic Navigation System (GNS), is designed for autonomous integrated navigation systems. The principle of this SINS/SRS/GNS autonomous integrated navigation system is explored, and the corresponding mathematical model is established. Furthermore, a robust adaptive central difference particle filtering algorithm is proposed for this autonomous integrated navigation system. The simulation experiments are conducted and the results show that the designed SINS/SRS/GNS autonomous integrated navigation system possesses good autonomy, strong robustness and high reliability, thus providing a new solution for autonomous navigation technology. PMID:29642549

Mutational dynamics of the SARS coronavirus in cell culture and human populations isolated in 2003

PubMed Central

Vega, Vinsensius B; Ruan, Yijun; Liu, Jianjun; Lee, Wah Heng; Wei, Chia Lin; Se-Thoe, Su Yun; Tang, Kin Fai; Zhang, Tao; Kolatkar, Prasanna R; Ooi, Eng Eong; Ling, Ai Ee; Stanton, Lawrence W; Long, Philip M; Liu, Edison T

2004-01-01

Background The SARS coronavirus is the etiologic agent for the epidemic of the Severe Acute Respiratory Syndrome. The recent emergence of this new pathogen, the careful tracing of its transmission patterns, and the ability to propagate in culture allows the exploration of the mutational dynamics of the SARS-CoV in human populations. Methods We sequenced complete SARS-CoV genomes taken from primary human tissues (SIN3408, SIN3725V, SIN3765V), cultured isolates (SIN848, SIN846, SIN842, SIN845, SIN847, SIN849, SIN850, SIN852, SIN3408L), and five consecutive Vero cell passages (SIN2774_P1, SIN2774_P2, SIN2774_P3, SIN2774_P4, SIN2774_P5) arising from SIN2774 isolate. These represented individual patient samples, serial in vitro passages in cell culture, and paired human and cell culture isolates. Employing a refined mutation filtering scheme and constant mutation rate model, the mutation rates were estimated and the possible date of emergence was calculated. Phylogenetic analysis was used to uncover molecular relationships between the isolates. Results Close examination of whole genome sequence of 54 SARS-CoV isolates identified before 14th October 2003, including 22 from patients in Singapore, revealed the mutations engendered during human-to-Vero and Vero-to-human transmission as well as in multiple Vero cell passages in order to refine our analysis of human-to-human transmission. Though co-infection by different quasipecies in individual tissue samples is observed, the in vitro mutation rate of the SARS-CoV in Vero cell passage is negligible. The in vivo mutation rate, however, is consistent with estimates of other RNA viruses at approximately 5.7 × 10-6 nucleotide substitutions per site per day (0.17 mutations per genome per day), or two mutations per human passage (adjusted R-square = 0.4014). Using the immediate Hotel M contact isolates as roots, we observed that the SARS epidemic has generated four major genetic groups that are geographically associated: two Singapore isolates, one Taiwan isolate, and one North China isolate which appears most closely related to the putative SARS-CoV isolated from a palm civet. Non-synonymous mutations are centered in non-essential ORFs especially in structural and antigenic genes such as the S and M proteins, but these mutations did not distinguish the geographical groupings. However, no non-synonymous mutations were found in the 3CLpro and the polymerase genes. Conclusions Our results show that the SARS-CoV is well adapted to growth in culture and did not appear to undergo specific selection in human populations. We further assessed that the putative origin of the SARS epidemic was in late October 2002 which is consistent with a recent estimate using cases from China. The greater sequence divergence in the structural and antigenic proteins and consistent deletions in the 3' – most portion of the viral genome suggest that certain selection pressures are interacting with the functional nature of these validated and putative ORFs. PMID:15347429

Direct measurement of intrinsic critical strain and internal strain in barrier films

NASA Astrophysics Data System (ADS)

Vellinga, W. P.; De Hosson, J. Th. M.; Bouten, P. C. P.

2011-08-01

Resistance measurements during uniaxial tensile deformation of very thin (10 nm) conducting oxide films deposited on 150 nm SiN films on polyethylene naphthalate are discussed. It is first shown that certain characteristics of resistance versus strain curves are representative for the fracture behavior of the SiN film and not for that of the thin conducting oxide film. Subsequently, it is shown that the hysteresis in curves of resistance as a function of strain offers a way to directly measure the intrinsic critical strain of the SiN film without the need to determine internal strains from independent (curvature) measurements that rely on knowledge of moduli and geometry. The method should be applicable, in general, to measure intrinsic critical strain and residual strains of thin brittle films on polymers. Advantages and limitations of the method are discussed.

Low-stress silicon nitride layers for MEMS applications

NASA Astrophysics Data System (ADS)

Iliescu, Ciprian; Wei, Jiashen; Chen, Bangtao; Ong, Poh Lam; Tay, Francis E. H.

2006-12-01

The paper presents two deposition methods for generation of SiN x layers with "zero" residual stress in PECVD reactors: mixed frequency and high power in high frequency mode (13.56 MHz). Traditionally, mix frequency mode is commonly used to produce low stress SiN x layers, which alternatively applies the HF and LF mode. However, due to the low deposition rate of LF mode, the combined deposition rate of mix frequency is quite small in order to produce homogenous SiN x layers. In the second method, a high power which was up to 600 W has been used, may also produce low residual stress (0-20 MPa), with higher deposition rate (250 to 350 nm/min). The higher power not only leads to higher dissociation rates of gases which results in higher deposition rates, but also brings higher N bonding in the SiN x films and higher compressive stress from higher volume expansion of SiN x films, which compensates the tensile stress and produces low residual stress. In addition, the paper investigates the influence of other important parameters which have great impact to the residual stress and deposition rates, such as reactant gases flow rate and pressure. By using the final optimized recipe, masking layer for anisotropic wet etching in KOH and silicon nitride cantilever have been successfully fabricated based on the low stress SiN x layers. Moreover, nanoporous membrane with 400nm pores has also been fabricated and tested for cell culture. By cultivating the mouse D1 mesenchymal stem cells on top of the nanoporous membrane, the results showed that mouse D1 mesenchymal stem cells were able to grow well. This shows that the nanoporous membrane can be used as the platform for interfacing with living cells to become biocapsules for biomolecular separation.

Designing a capacitated multi-configuration logistics network under disturbances and parameter uncertainty: a real-world case of a drug supply chain

NASA Astrophysics Data System (ADS)

Shishebori, Davood; Babadi, Abolghasem Yousefi

2018-03-01

This study investigates the reliable multi-configuration capacitated logistics network design problem (RMCLNDP) under system disturbances, which relates to locating facilities, establishing transportation links, and also allocating their limited capacities to the customers conducive to provide their demand on the minimum expected total cost (including locating costs, link constructing costs, and also expected costs in normal and disturbance conditions). In addition, two types of risks are considered; (I) uncertain environment, (II) system disturbances. A two-level mathematical model is proposed for formulating of the mentioned problem. Also, because of the uncertain parameters of the model, an efficacious possibilistic robust optimization approach is utilized. To evaluate the model, a drug supply chain design (SCN) is studied. Finally, an extensive sensitivity analysis was done on the critical parameters. The obtained results show that the efficiency of the proposed approach is suitable and is worthwhile for analyzing the real practical problems.

Salpingitis Isthmica Nodosa: Technical Success and Outcome of Fluoroscopic Transcervical Fallopian Tube Recanalization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Houston, J. Graeme; Machan, Lindsay S.

1998-01-15

Purpose: To evaluate the technical success and outcome of fallopian tube recanalization (FTR) in salpingitis isthmica nodosa (SIN). Methods: SIN is a well-recognized pathological condition affecting the proximal fallopian tube and is associated with infertility and ectopic pregnancy. We reviewed the presentations, films, and case records of all patients attending for FTR for infertility from 1990 to 1994. Technical success and total, intrauterine, and ectopic pregnancy rates at follow-up were determined. Results: SIN was observed in 22 of 349 (6%) patients. FTR was attempted in 34 tubes in these 22 patients. Technical success was achieved in 23 of 34 (68%)more » tubes affected by SIN. In 5 of the 11 failed recanalizations, failure was due to distal obstruction. At least one tube was patent on selective postprocedural salpingography in 17 of 22 (77%) patients. There were no recorded perforations or complications. At follow-up (mean 14 months), total, intrauterine, and ectopic pregnancy rates were 23%, 18%, and 4.5%, respectively. Conclusion: FTR in SIN is technically successful and, compared with previously reported results in unselected infertility patients, is associated with only a slightly less favorable intrauterine pregnancy rate and a comparable ectopic pregnancy rate. The findings of SIN at FTR should not discourage attempted fluoroscopic transcervical recanalization.« less

Low-temperature SiON films deposited by plasma-enhanced atomic layer deposition method using activated silicon precursor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suh, Sungin; Kim, Jun-Rae; Kim, Seongkyung

2016-01-15

It has not been an easy task to deposit SiN at low temperature by conventional plasma-enhanced atomic layer deposition (PE-ALD) since Si organic precursors generally have high activation energy for adsorption of the Si atoms on the Si-N networks. In this work, in order to achieve successful deposition of SiN film at low temperature, the plasma processing steps in the PE-ALD have been modified for easier activation of Si precursors. In this modification, the efficiency of chemisorption of Si precursor has been improved by additional plasma steps after purging of the Si precursor. As the result, the SiN films preparedmore » by the modified PE-ALD processes demonstrated higher purity of Si and N atoms with unwanted impurities such as C and O having below 10 at. % and Si-rich films could be formed consequently. Also, a very high step coverage ratio of 97% was obtained. Furthermore, the process-optimized SiN film showed a permissible charge-trapping capability with a wide memory window of 3.1 V when a capacitor structure was fabricated and measured with an insertion of the SiN film as the charge-trap layer. The modified PE-ALD process using the activated Si precursor would be one of the most practical and promising solutions for SiN deposition with lower thermal budget and higher cost-effectiveness.« less

Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces

NASA Astrophysics Data System (ADS)

Kähler, Sven; Olsen, Jeppe

2017-11-01

A computational method is presented for systems that require high-level treatments of static and dynamic electron correlation but cannot be treated using conventional complete active space self-consistent field-based methods due to the required size of the active space. Our method introduces an efficient algorithm for perturbative dynamic correlation corrections for compact non-orthogonal MCSCF calculations. In the algorithm, biorthonormal expansions of orbitals and CI-wave functions are used to reduce the scaling of the performance determining step from quadratic to linear in the number of configurations. We describe a hierarchy of configuration spaces that can be chosen for the active space. Potential curves for the nitrogen molecule and the chromium dimer are compared for different configuration spaces. Already the most compact spaces yield qualitatively correct potentials that with increasing size of configuration spaces systematically approach complete active space results.

Ab initio MCHF structural calculations of Mg-like cerium

NASA Astrophysics Data System (ADS)

Wajid, Abdul; Jabeen, S.; Husain, Abid

2018-05-01

Energy levels and emission line wavelengths of high-Z materials are useful for impurity diagnostics in the next generation fusion devices. For this here we have calculated E1, M2 transitions, oscillator strengths, and transition probabilities for transitions among the terms belonging to the 2p63s2, 2p63s3p, 2p63p2 and 2p63s3d for the Magnesium like cerium (Ce XLVII) using the GRASP2K package based on the fully relativistic multi-configuration Dirac-Fock method. The electron correlation effects, Breit interaction and quantum electrodynamics effects to the atomic state wave functions and the corresponding energies have been taken into account.

Design Of Combined Stochastic Feedforward/Feedback Control

NASA Technical Reports Server (NTRS)

Halyo, Nesim

1989-01-01

Methodology accommodates variety of control structures and design techniques. In methodology for combined stochastic feedforward/feedback control, main objectives of feedforward and feedback control laws seen clearly. Inclusion of error-integral feedback, dynamic compensation, rate-command control structure, and like integral element of methodology. Another advantage of methodology flexibility to develop variety of techniques for design of feedback control with arbitrary structures to obtain feedback controller: includes stochastic output feedback, multiconfiguration control, decentralized control, or frequency and classical control methods. Control modes of system include capture and tracking of localizer and glideslope, crab, decrab, and flare. By use of recommended incremental implementation, control laws simulated on digital computer and connected with nonlinear digital simulation of aircraft and its systems.

A Novel Adaptive H∞ Filtering Method with Delay Compensation for the Transfer Alignment of Strapdown Inertial Navigation Systems

PubMed Central

Lyu, Weiwei

2017-01-01

Transfer alignment is always a key technology in a strapdown inertial navigation system (SINS) because of its rapidity and accuracy. In this paper a transfer alignment model is established, which contains the SINS error model and the measurement model. The time delay in the process of transfer alignment is analyzed, and an H∞ filtering method with delay compensation is presented. Then the H∞ filtering theory and the robust mechanism of H∞ filter are deduced and analyzed in detail. In order to improve the transfer alignment accuracy in SINS with time delay, an adaptive H∞ filtering method with delay compensation is proposed. Since the robustness factor plays an important role in the filtering process and has effect on the filtering accuracy, the adaptive H∞ filter with delay compensation can adjust the value of robustness factor adaptively according to the dynamic external environment. The vehicle transfer alignment experiment indicates that by using the adaptive H∞ filtering method with delay compensation, the transfer alignment accuracy and the pure inertial navigation accuracy can be dramatically improved, which demonstrates the superiority of the proposed filtering method. PMID:29182592

Correlated, precision measurements of θ 23 and δ using only the electron neutrino appearance experiments

DOE PAGES

Minakata, Hisakazu; Parke, Stephen J.

2013-06-04

Precision measurement of the leptonic CP violating phase δ will suffer from the, then surviving, large uncertainty of sin 2θ 23 of 10–20% in the experimentally interesting region near maximal mixing of θ 23. We advocate a new method for determination of both θ 23 and δ at the same time using only the ν e and ν̄ e appearance channels and show that sin 2θ 23 can be determined automatically with much higher accuracy, approximately a factor of six, than sinδ. In this method, we identify a new degeneracy for the simultaneous determination of θ 23 and δ, themore » θ 23 intrinsic degeneracy, which must be resolved in order to achieve precision measurement of these two parameters. Spectral information around the vacuum oscillation maxima is shown to be the best way to resolve this degeneracy.« less

Abstract Interface Specifications for the A-7E Device Interface Module.

DTIC Science & Technology

1980-11-20

Undesired events +GSINSAGE+ pl:time;O !+SINS attitude age +! %SINS not enabled% p2 :time:O !+SINS position age +! p3:time:O !+SINS velocity age +! +G SINS...attitude age +! The elapsed time since new valid attitude data was provided by the SINS hardware. !+SINS attitude valid+! True iff SINS attitude data is valid...horizontal plane. !+SINS position age +! The elapsed time since new valid position data was provided by the SINS hardware. !+SINS position valid+! True iff

Accurate study on the properties of spectral lines for Br-like W39+

NASA Astrophysics Data System (ADS)

Guo, X. L.; Li, M. C.; Si, R.; He, X. D.; Wang, K.; Dai, Z. T.; Liu, Y. M.; Zhang, H. J.; Chen, C. Y.

2018-01-01

As a primary candidate in tokamak plasmas, the spectroscopic parameters of tungsten ions have been studied extensively over the past decade. In this paper, we perform calculations of excitation energies, lifetimes, wavelengths and transition rates for all levels of the 4{s}24{p}5, 4{s}24{p}44d, and 4s4{p}6 configurations of {{{W}}}39+ by using the multiconfiguration Dirac-Hartree-Fock (MCDHF) method, and also the relativistic many-body perturbation theory (RMBPT) method. Detailed convergence studies on excitation energy from electron-correlation effects and relativistic effects are presented. It is necessary to include the core-valence correlation from deep lying subshells, e.g. 3d and 3p, to produce reliable atomic parameters. Results are compared with available theoretical and experimental work, and the accuracy of the results is confirmed.

Relativistic Atomic Data for Lines in Ge-Like Sm and Eu Ions

NASA Astrophysics Data System (ADS)

Nagy, O.; El Sayed, Fatma

2012-11-01

Energies, wavelengths, transition probabilities, and oscillator strengths have been calculated for the 4s24p2 - 4s4p3, 4s24p2 - 4s24p4d and 4s4p3 - 4p4 allowed transitions in heavy Ge-like Sm and Eu ions. The fully relativistic Multiconfiguration Dirac-Fock (MCDF) method taking into account both the correlations within the n = 4 complex and the quantum electrodynamic (QED) effects have been used in the calculations. MCDFGME code is used to calculate electron impact excitation cross sections for the 4s24p2 - 4s4p3, and 4s24p2 - 4s24p4d transitions with plane-wave Born approximation. The results of SmXXXI and Eu XXXII are compared with HFR method results.

An Evaluation of the BKB-SIN, HINT, QuickSIN, and WIN Materials on Listeners with Normal Hearing and Listeners with Hearing Loss

ERIC Educational Resources Information Center

Wilson, Richard H.; McArdle, Rachel A.; Smith, Sherri L.

2007-01-01

Purpose: The purpose of this study was to examine in listeners with normal hearing and listeners with sensorineural hearing loss the within- and between-group differences obtained with 4 commonly available speech-in-noise protocols. Method: Recognition performances by 24 listeners with normal hearing and 72 listeners with sensorineural hearing…

Ring Laser Gyro G-Sensitive Misalignment Calibration in Linear Vibration Environments.

PubMed

Wang, Lin; Wu, Wenqi; Li, Geng; Pan, Xianfei; Yu, Ruihang

2018-02-16

The ring laser gyro (RLG) dither axis will bend and exhibit errors due to the specific forces acting on the instrument, which are known as g-sensitive misalignments of the gyros. The g-sensitive misalignments of the RLG triad will cause severe attitude error in vibration or maneuver environments where large-amplitude specific forces and angular rates coexist. However, g-sensitive misalignments are usually ignored when calibrating the strapdown inertial navigation system (SINS). This paper proposes a novel method to calibrate the g-sensitive misalignments of an RLG triad in linear vibration environments. With the SINS is attached to a linear vibration bench through outer rubber dampers, rocking of the SINS can occur when the linear vibration is performed on the SINS. Therefore, linear vibration environments can be created to simulate the harsh environment during aircraft flight. By analyzing the mathematical model of g-sensitive misalignments, the relationship between attitude errors and specific forces as well as angular rates is established, whereby a calibration scheme with approximately optimal observations is designed. Vibration experiments are conducted to calibrate g-sensitive misalignments of the RLG triad. Vibration tests also show that SINS velocity error decreases significantly after g-sensitive misalignments compensation.

Use of the piggyBac transposon to create stable packaging cell lines for the production of clinical-grade self-inactivating γ-retroviral vectors.

PubMed

Feldman, Steven A; Xu, Hui; Black, Mary A; Park, Tristen S; Robbins, Paul F; Kochenderfer, James N; Morgan, Richard A; Rosenberg, Steven A

2014-08-01

Efforts to improve the biosafety of γ-retroviral-mediated gene therapy have resulted in a shift toward the use of self-inactivating (SIN) γ-retroviral vectors. However, scale-up and manufacturing of such vectors requires significant optimization of transient transfection-based processes or development of novel platforms for the generation of stable producer cell clones. To that end, we describe the use of the piggybac transposon to generate stable producer cell clones for the production of SIN γ-retroviral vectors. The piggybac transposon is a universal tool allowing for the stable integration of SIN γ-retroviral constructs into murine (PG13) and human 293-based Phoenix (GALV and RD114, respectively) packaging cell lines without reverse transcription. Following transposition, a high-titer clone is selected for manufacture of a master cell bank and subsequent γ-retroviral vector supernatant production. Packaging cell clones created using the piggybac transposon have comparable titers to non-SIN vectors generated via conventional methods. We describe herein the use of the piggybac transposon for the production of stable packaging cell clones for the manufacture of clinical-grade SIN γ-retroviral vectors for ex vivo gene therapy clinical trials.

Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods

NASA Astrophysics Data System (ADS)

Schröder, Markus; Meyer, Hans-Dieter

2017-08-01

We propose a Monte Carlo method, "Monte Carlo Potfit," for transforming high-dimensional potential energy surfaces evaluated on discrete grid points into a sum-of-products form, more precisely into a Tucker form. To this end we use a variational ansatz in which we replace numerically exact integrals with Monte Carlo integrals. This largely reduces the numerical cost by avoiding the evaluation of the potential on all grid points and allows a treatment of surfaces up to 15-18 degrees of freedom. We furthermore show that the error made with this ansatz can be controlled and vanishes in certain limits. We present calculations on the potential of HFCO to demonstrate the features of the algorithm. To demonstrate the power of the method, we transformed a 15D potential of the protonated water dimer (Zundel cation) in a sum-of-products form and calculated the ground and lowest 26 vibrationally excited states of the Zundel cation with the multi-configuration time-dependent Hartree method.

The hydrogen tunneling splitting in malonaldehyde: A full-dimensional time-independent quantum mechanical method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Feng; Ren, Yinghui; Bian, Wensheng, E-mail: bian@iccas.ac.cn

The accurate time-independent quantum dynamics calculations on the ground-state tunneling splitting of malonaldehyde in full dimensionality are reported for the first time. This is achieved with an efficient method developed by us. In our method, the basis functions are customized for the hydrogen transfer process which has the effect of greatly reducing the size of the final Hamiltonian matrix, and the Lanczos method and parallel strategy are used to further overcome the memory and central processing unit time bottlenecks. The obtained ground-state tunneling splitting of 24.5 cm{sup −1} is in excellent agreement with the benchmark value of 23.8 cm{sup −1}more » computed with the full-dimensional, multi-configurational time-dependent Hartree approach on the same potential energy surface, and we estimate that our reported value has an uncertainty of less than 0.5 cm{sup −1}. Moreover, the role of various vibrational modes strongly coupled to the hydrogen transfer process is revealed.« less

Randomized DNA libraries construction tool: a new 3-bp 'frequent cutter' TthHB27I/sinefungin endonuclease with chemically-induced specificity.

PubMed

Krefft, Daria; Papkov, Aliaksei; Prusinowski, Maciej; Zylicz-Stachula, Agnieszka; Skowron, Piotr M

2018-05-11

Acoustic or hydrodynamic shearing, sonication and enzymatic digestion are used to fragment DNA. However, these methods have several disadvantages, such as DNA damage, difficulties in fragmentation control, irreproducibility and under-representation of some DNA segments. The DNA fragmentation tool would be a gentle enzymatic method, offering cleavage frequency high enough to eliminate DNA fragments distribution bias and allow for easy control of partial digests. Only three such frequently cleaving natural restriction endonucleases (REases) were discovered: CviJI, SetI and FaiI. Therefore, we have previously developed two artificial enzymatic specificities, cleaving DNA approximately every ~ 3-bp: TspGWI/sinefungin (SIN) and TaqII/SIN. In this paper we present the third developed specificity: TthHB27I/SIN(SAM) - a new genomic tool, based on Type IIS/IIC/IIG Thermus-family REases-methyltransferases (MTases). In the presence of dimethyl sulfoxide (DMSO) and S-adenosyl-L-methionine (SAM) or its analogue SIN, the 6-bp cognate TthHB27I recognition sequence 5'-CAARCA-3' is converted into a combined 3.2-3.0-bp 'site' or its statistical equivalent, while a cleavage distance of 11/9 nt is retained. Protocols for various modes of limited DNA digestions were developed. In the presence of DMSO and SAM or SIN, TthHB27I is transformed from rare 6-bp cutter to a very frequent one, approximately 3-bp. Thus, TthHB27I/SIN(SAM) comprises a new tool in the very low-represented segment of such prototype REases specificities. Moreover, this modified TthHB27I enzyme is uniquely suited for controlled DNA fragmentation, due to partial DNA cleavage, which is an inherent feature of the Thermus-family enzymes. Such tool can be used for quasi-random libraries generation as well as for other DNA manipulations, requiring high frequency cleavage and uniform distribution of cuts along DNA.

Pleiotropic roles of Clostridium difficile sin locus

PubMed Central

Ou, Junjun; Dupuy, Bruno

2018-01-01

Clostridium difficile is the primary cause of nosocomial diarrhea and pseudomembranous colitis. It produces dormant spores, which serve as an infectious vehicle responsible for transmission of the disease and persistence of the organism in the environment. In Bacillus subtilis, the sin locus coding SinR (113 aa) and SinI (57 aa) is responsible for sporulation inhibition. In B. subtilis, SinR mainly acts as a repressor of its target genes to control sporulation, biofilm formation, and autolysis. SinI is an inhibitor of SinR, so their interaction determines whether SinR can inhibit its target gene expression. The C. difficile genome carries two sinR homologs in the operon that we named sinR and sinR’, coding for SinR (112 aa) and SinR’ (105 aa), respectively. In this study, we constructed and characterized sin locus mutants in two different C. difficile strains R20291 and JIR8094, to decipher the locus’s role in C. difficile physiology. Transcriptome analysis of the sinRR’ mutants revealed their pleiotropic roles in controlling several pathways including sporulation, toxin production, and motility in C. difficile. Through various genetic and biochemical experiments, we have shown that SinR can regulate transcription of key regulators in these pathways, which includes sigD, spo0A, and codY. We have found that SinR’ acts as an antagonist to SinR by blocking its repressor activity. Using a hamster model, we have also demonstrated that the sin locus is needed for successful C. difficile infection. This study reveals the sin locus as a central link that connects the gene regulatory networks of sporulation, toxin production, and motility; three key pathways that are important for C. difficile pathogenesis. PMID:29529083

Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol.

PubMed

Nenov, Artur; Mukamel, Shaul; Garavelli, Marco; Rivalta, Ivan

2015-08-11

First-principles simulations of two-dimensional electronic spectroscopy in the ultraviolet region (2DUV) require computationally demanding multiconfigurational approaches that can resolve doubly excited and charge transfer states, the spectroscopic fingerprints of coupled UV-active chromophores. Here, we propose an efficient approach to reduce the computational cost of accurate simulations of 2DUV spectra of benzene, phenol, and their dimer (i.e., the minimal models for studying electronic coupling of UV-chromophores in proteins). We first establish the multiconfigurational recipe with the highest accuracy by comparison with experimental data, providing reference gas-phase transition energies and dipole moments that can be used to construct exciton Hamiltonians involving high-lying excited states. We show that by reducing the active spaces and the number of configuration state functions within restricted active space schemes, the computational cost can be significantly decreased without loss of accuracy in predicting 2DUV spectra. The proposed recipe has been successfully tested on a realistic model proteic system in water. Accounting for line broadening due to thermal and solvent-induced fluctuations allows for direct comparison with experiments.

Back scattering involving embedded silicon nitride (SiN) nanoparticles for c-Si solar cells

NASA Astrophysics Data System (ADS)

Ghosh, Hemanta; Mitra, Suchismita; Siddiqui, M. S.; Saxena, A. K.; Chaudhuri, Partha; Saha, Hiranmay; Banerjee, Chandan

2018-04-01

A novel material, structure and method of synthesis for dielectric light trapping have been presented in this paper. First, the light scattering behaviour of silicon nitride nanoparticles have been theoretically studied in order to find the optimized size for dielectric back scattering by FDTD simulations from Lumerical Inc. The optical results have been used in electrical analysis and thereby, estimate the effect of nanoparticles on efficiency of the solar cells depending on substrate thickness. Experimentally, silicon nitride (SiN) nanoparticles have been formed using hydrogen plasma treatment on SiN layer deposited by Plasma Enhanced Chemical Vapour Deposition (PECVD). The size and area coverage of the nanoparticles were controlled by varying the working pressure, power density and treatment duration. The nanoparticles were integrated with partial rear contact c-Si solar cells as dielectric back reflector structures for the light trapping in thin silicon solar cells. Experimental results revealed the increases of current density by 2.7% in presence of SiN nanoparticles.

Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions

PubMed Central

2013-01-01

The electronic structure relevant to low spin (LS)↔high spin (HS) transitions in Fe(II) coordination compounds with a FeN6 core are studied. The selected [Fe(tz)6]2+ (1) (tz = 1H-tetrazole), [Fe(bipy)3]2+ (2) (bipy = 2,2′-bipyridine), and [Fe(terpy)2]2+ (3) (terpy = 2,2′:6′,2″-terpyridine) complexes have been actively studied experimentally, and with their respective mono-, bi-, and tridentate ligands, they constitute a comprehensive set for theoretical case studies. The methods in this work include density functional theory (DFT), time-dependent DFT (TD-DFT), and multiconfigurational second order perturbation theory (CASPT2). We determine the structural parameters as well as the energy splitting of the LS–HS states (ΔEHL) applying the above methods and comparing their performance. We also determine the potential energy curves representing the ground and low-energy excited singlet, triplet, and quintet d6 states along the mode(s) that connect the LS and HS states. The results indicate that while DFT is well suited for the prediction of structural parameters, an accurate multiconfigurational approach is essential for the quantitative determination of ΔEHL. In addition, a good qualitative agreement is found between the TD-DFT and CASPT2 potential energy curves. Although the TD-DFT results might differ in some respect (in our case, we found a discrepancy at the triplet states), our results suggest that this approach, with due care, is very promising as an alternative for the very expensive CASPT2 method. Finally, the two-dimensional (2D) potential energy surfaces above the plane spanned by the two relevant configuration coordinates in [Fe(terpy)2]2+ were computed at both the DFT and CASPT2 levels. These 2D surfaces indicate that the singlet–triplet and triplet–quintet states are separated along different coordinates, i.e., different vibration modes. Our results confirm that in contrast to the case of complexes with mono- and bidentate ligands, the singlet–quintet transitions in [Fe(terpy)2]2+ cannot be described using a single configuration coordinate. PMID:25821416

Study on UKF based federal integrated navigation for high dynamic aviation

NASA Astrophysics Data System (ADS)

Zhao, Gang; Shao, Wei; Chen, Kai; Yan, Jie

2011-08-01

High dynamic aircraft is a very attractive new generation vehicles, in which provides near space aviation with large flight envelope both speed and altitude, for example the hypersonic vehicles. The complex flight environments for high dynamic vehicles require high accuracy and stability navigation scheme. Since the conventional Strapdown Inertial Navigation System (SINS) and Global Position System (GPS) federal integrated scheme based on EKF (Extended Kalman Filter) is invalidation in GPS single blackout situation because of high speed flight, a new high precision and stability integrated navigation approach is presented in this paper, in which the SINS, GPS and Celestial Navigation System (CNS) is combined as a federal information fusion configuration based on nonlinear Unscented Kalman Filter (UKF) algorithm. Firstly, the new integrated system state error is modeled. According to this error model, the SINS system is used as the navigation solution mathematic platform. The SINS combine with GPS constitute one error estimation filter subsystem based on UKF to obtain local optimal estimation, and the SINS combine with CNS constitute another error estimation subsystem. A non-reset federated configuration filter based on partial information is proposed to fuse two local optimal estimations to get global optimal error estimation, and the global optimal estimation is used to correct the SINS navigation solution. The χ 2 fault detection method is used to detect the subsystem fault, and the fault subsystem is isolation through fault interval to protect system away from the divergence. The integrated system takes advantages of SINS, GPS and CNS to an immense improvement for high accuracy and reliably high dynamic navigation application. Simulation result shows that federated fusion of using GPS and CNS to revise SINS solution is reasonable and availably with good estimation performance, which are satisfied with the demands of high dynamic flight navigation. The UKF is superior than EKF based integrated scheme, in which has smaller estimation error and quickly convergence rate.

Arginase Inhibition Restores Peroxynitrite-Induced Endothelial Dysfunction via L-Arginine-Dependent Endothelial Nitric Oxide Synthase Phosphorylation

PubMed Central

Nguyen, Minh Cong; Park, Jong Taek; Jeon, Yeong Gwan; Jeon, Byeong Hwa; Hoe, Kwang Lae; Kim, Young Myeong

2016-01-01

Purpose Peroxynitrite plays a critical role in vascular pathophysiology by increasing arginase activity and decreasing endothelial nitric oxide synthase (eNOS) activity. Therefore, the aims of this study were to investigate whether arginase inhibition and L-arginine supplement could restore peroxynitrite-induced endothelial dysfunction and determine the involved mechanism. Materials and Methods Human umbilical vein endothelial cells (HUVECs) were treated with SIN-1, a peroxynitrite generator, and arginase activity, nitrite/nitrate production, and expression levels of proteins were measured. eNOS activation was evaluated via Western blot and dimer blot analysis. We also tested nitric oxide (NO) and reactive oxygen species (ROS) production and performed a vascular tension assay. Results SIN-1 treatment increased arginase activity in a time- and dose-dependent manner and reciprocally decreased nitrite/nitrate production that was prevented by peroxynitrite scavenger in HUVECs. Furthermore, SIN-1 induced an increase in the expression level of arginase I and II, though not in eNOS protein. The decreased eNOS phosphorylation at Ser1177 and the increased at Thr495 by SIN-1 were restored with arginase inhibitor and L-arginine. The changed eNOS phosphorylation was consistent in the stability of eNOS dimers. SIN-1 decreased NO production and increased ROS generation in the aortic endothelium, all of which was reversed by arginase inhibitor or L-arginine. NG-Nitro-L-arginine methyl ester (L-NAME) prevented SIN-1-induced ROS generation. In the vascular tension assay, SIN-1 enhanced vasoconstrictor responses to U46619 and attenuated vasorelaxant responses to acetylcholine that were reversed by arginase inhibition. Conclusion These findings may explain the beneficial effect of arginase inhibition and L-arginine supplement on endothelial dysfunction under redox imbalance-dependent pathophysiological conditions. PMID:27593859

The self-consistent multiparticle-multihole configuration mixing. Motivations, state of the art and perspectives

NASA Astrophysics Data System (ADS)

Pillet, N.; Robin, C.; Dupuis, M.; Hupin, G.; Berger, J.-F.

2017-03-01

The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ˜ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed.

A Novel Robust H∞ Filter Based on Krein Space Theory in the SINS/CNS Attitude Reference System.

PubMed

Yu, Fei; Lv, Chongyang; Dong, Qianhui

2016-03-18

Owing to their numerous merits, such as compact, autonomous and independence, the strapdown inertial navigation system (SINS) and celestial navigation system (CNS) can be used in marine applications. What is more, due to the complementary navigation information obtained from two different kinds of sensors, the accuracy of the SINS/CNS integrated navigation system can be enhanced availably. Thus, the SINS/CNS system is widely used in the marine navigation field. However, the CNS is easily interfered with by the surroundings, which will lead to the output being discontinuous. Thus, the uncertainty problem caused by the lost measurement will reduce the system accuracy. In this paper, a robust H∞ filter based on the Krein space theory is proposed. The Krein space theory is introduced firstly, and then, the linear state and observation models of the SINS/CNS integrated navigation system are established reasonably. By taking the uncertainty problem into account, in this paper, a new robust H∞ filter is proposed to improve the robustness of the integrated system. At last, this new robust filter based on the Krein space theory is estimated by numerical simulations and actual experiments. Additionally, the simulation and experiment results and analysis show that the attitude errors can be reduced by utilizing the proposed robust filter effectively when the measurements are missing discontinuous. Compared to the traditional Kalman filter (KF) method, the accuracy of the SINS/CNS integrated system is improved, verifying the robustness and the availability of the proposed robust H∞ filter.

A theoretical study of three gas-phase reactions involving the production or loss of methane cations.

PubMed

Baptista, Leonardo; da Silveira, Enio F

2014-10-21

Hydrocarbon ions are important species in flames, spectroscopy and the interstellar medium. Their importance is reflected in the extensive body of literature on the structure and reactivity of carbocations. However, the geometry, electronic structure and reactivity of carbocations are difficult to assess. This study aims to contribute to the current knowledge of this subject by presenting a quantum mechanics description of methane cation dissociation using multiconfigurational methods. The geometric and electronic parameters of the minimum structure were determined for three main reaction paths: the dissociation CH4(+)→ CH2(+) + H2 and the dissociation-recombination processes CH4(+)↔ CH3(+) + H. The electronic and energetic effects of these reactions were analyzed, and it was found that each reaction path has a strong dependence on the methodology used as well as a strong multiconfigurational character during dissociation. The first doublet excited states are inner-shell excited states and may correspond to the ions that are expected to be formed after electron detachment. The rate coefficient for each reaction path was determined using variational transition state theory and RRKM/master equation calculations. The major dissociation paths, with their rate coefficients at the high-pressure limit, are CH4(+)(X(~)(2)B1) → CH3(+)(A(2)A1') + H((2)S) (k∞(T) = 1.42 × 10(+14) s(-1) exp(-37.12/RT)) and CH4(+)(X(~)(2)B1) → CH2(+)(A(2)A1) + H2((2)Σg(+)) (k∞(T) = 9.18 × 10(+14) s(-1) exp(-55.77/RT)). Our findings help to explain the abundance of ions formed from CH4 in the interstellar medium and to build models of chemical evolution.

Design of a concise Féry-prism hyperspectral imaging system based on multi-configuration

NASA Astrophysics Data System (ADS)

Dong, Wei; Nie, Yun-feng; Zhou, Jin-song

2013-08-01

In order to meet the needs of space borne and airborne hyperspectral imaging system for light weight, simplification and high spatial resolution, a novel design of Féry-prism hyperspectral imaging system based on Zemax multi-configuration method is presented. The novel structure is well arranged by analyzing optical monochromatic aberrations theoretically, and the optical structure of this design is concise. The fundamental of this design is Offner relay configuration, whereas the secondary mirror is replaced by Féry-prism with curved surfaces and a reflective front face. By reflection, the light beam passes through the Féry-prism twice, which promotes spectral resolution and enhances image quality at the same time. The result shows that the system can achieve light weight and simplification, compared to other hyperspectral imaging systems. Composed of merely two spherical mirrors and one achromatized Féry-prism to perform both dispersion and imaging functions, this structure is concise and compact. The average spectral resolution is 6.2nm; The MTFs for 0.45~1.00um spectral range are greater than 0.75, RMSs are less than 2.4um; The maximal smile is less than 10% pixel, while the keystones is less than 2.8% pixel; image quality approximates the diffraction limit. The design result shows that hyperspectral imaging system with one modified Féry-prism substituting the secondary mirror of Offner relay configuration is feasible from the perspective of both theory and practice, and possesses the merits of simple structure, convenient optical alignment, and good image quality, high resolution in space and spectra, adjustable dispersive nonlinearity. The system satisfies the requirements of airborne or space borne hyperspectral imaging system.

Theoretical Study of Decomposition Pathways for HArF and HKrF

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Lundell, Jan; Gerber, R. Benny; Kwak, Donchan (Technical Monitor)

2002-01-01

To provide theoretical insights into the stability and dynamics of the new rare gas compounds HArF and HKrF, reaction paths for decomposition processes HRgF to Rg + HF and HRgF to H + Rg + F (Rg = Ar, Kr) are calculated using ab initio electronic structure methods. The bending channels, HRgF to Rg + HF, are described by single-configurational MP2 and CCSD(T) electronic structure methods, while the linear decomposition paths, HRgF to H + Rg + F, require the use of multi-configurational wave functions that include dynamic correlation and are size extensive. HArF and HKrF molecules are found to be energetically stable with respect to atomic dissociation products (H + Rg + F) and separated by substantial energy barriers from Rg + HF products, which ensure their kinetic stability. The results are compatible with experimental data on these systems.

Dirac R -matrix calculations for the electron-impact excitation of neutral tungsten providing noninvasive diagnostics for magnetic confinement fusion

NASA Astrophysics Data System (ADS)

Smyth, R. T.; Ballance, C. P.; Ramsbottom, C. A.; Johnson, C. A.; Ennis, D. A.; Loch, S. D.

2018-05-01

Neutral tungsten is the primary candidate as a wall material in the divertor region of the International Thermonuclear Experimental Reactor (ITER). The efficient operation of ITER depends heavily on precise atomic physics calculations for the determination of reliable erosion diagnostics, helping to characterize the influx of tungsten impurities into the core plasma. The following paper presents detailed calculations of the atomic structure of neutral tungsten using the multiconfigurational Dirac-Fock method, drawing comparisons with experimental measurements where available, and includes a critical assessment of existing atomic structure data. We investigate the electron-impact excitation of neutral tungsten using the Dirac R -matrix method, and by employing collisional-radiative models, we benchmark our results with recent Compact Toroidal Hybrid measurements. The resulting comparisons highlight alternative diagnostic lines to the widely used 400.88-nm line.

Dual Regulation of Bacillus subtilis kinB Gene Encoding a Sporulation Trigger by SinR through Transcription Repression and Positive Stringent Transcription Control.

PubMed

Fujita, Yasutaro; Ogura, Mitsuo; Nii, Satomi; Hirooka, Kazutake

2017-01-01

It is known that transcription of kinB encoding a trigger for Bacillus subtilis sporulation is under repression by SinR, a master repressor of biofilm formation, and under positive stringent transcription control depending on the adenine species at the transcription initiation nucleotide (nt). Deletion and base substitution analyses of the kinB promoter (P kinB ) region using lacZ fusions indicated that either a 5-nt deletion (Δ5, nt -61/-57, +1 is the transcription initiation nt) or the substitution of G at nt -45 with A (G-45A) relieved kinB repression. Thus, we found a pair of SinR-binding consensus sequences (GTTCTYT; Y is T or C) in an inverted orientation (SinR-1) between nt -57/-42, which is most likely a SinR-binding site for kinB repression. This relief from SinR repression likely requires SinI, an antagonist of SinR. Surprisingly, we found that SinR is essential for positive stringent transcription control of P kinB . Electrophoretic mobility shift assay (EMSA) analysis indicated that SinR bound not only to SinR-1 but also to SinR-2 (nt -29/-8) consisting of another pair of SinR consensus sequences in a tandem repeat arrangement; the two sequences partially overlap the '-35' and '-10' regions of P kinB . Introduction of base substitutions (T-27C C-26T) in the upstream consensus sequence of SinR-2 affected positive stringent transcription control of P kinB , suggesting that SinR binding to SinR-2 likely causes this positive control. EMSA also implied that RNA polymerase and SinR are possibly bound together to SinR-2 to form a transcription initiation complex for kinB transcription. Thus, it was suggested in this work that derepression of kinB from SinR repression by SinI induced by Spo0A∼P and occurrence of SinR-dependent positive stringent transcription control of kinB might induce effective sporulation cooperatively, implying an intimate interplay by stringent response, sporulation, and biofilm formation.

Quaternary re-arrangement analysed by spectral enhancement: the interaction of a sporulation repressor with its antagonist.

PubMed

Scott, D J; Leejeerajumnean, S; Brannigan, J A; Lewis, R J; Wilkinson, A J; Hoggett, J G

1999-11-12

The protein/protein interaction between SinI and SinR has been studied by analytical ultracentrifugation and gel electrophoresis in an attempt to understand how these proteins contribute to developmental control of sporulation in Bacillus subtilis. SinR was found to be tetrameric, while SinI was found to exist as monomers and dimers in a rapidly reversible equilibrium. Labelling of SinR by incorporating the tryptophan analogue 7-azatryptophan (7AW) into the protein in place of tryptophan shifts the UV absorbance spectrum, thus allowing selective monitoring of 7AWSinR at 315 nm using the UV absorption optics of the analytical ultracentrifuge. Selective monitoring of SinR in mixtures of SinR and SinI enables the binding and stoichiometry of the interaction to be investigated quantitatively and unambiguously. We demonstrate that the oligomeric forms of SinR and SinI re-arrange to form a tight 1:1 SinR:SinI complex, with no stable intermediate species. A fragment of SinR, SinR(1-69), which contains only the DNA-binding domain, was found to be monomeric, showing that the protein appears not to oligomerise in a similar manner to the Cro repressor, a protein with which it shares a marked structural similarity. Copyright 1999 Academic Press.

Large radius of curvature measurement based on the evaluation of interferogram-quality metric in non-null interferometry

NASA Astrophysics Data System (ADS)

Yang, Zhongming; Dou, Jiantai; Du, Jinyu; Gao, Zhishan

2018-03-01

Non-null interferometry could use to measure the radius of curvature (ROC), we have presented a virtual quadratic Newton rings phase-shifting moiré-fringes measurement method for large ROC measurement (Yang et al., 2016). In this paper, we propose a large ROC measurement method based on the evaluation of the interferogram-quality metric by the non-null interferometer. With the multi-configuration model of the non-null interferometric system in ZEMAX, the retrace errors and the phase introduced by the test surface are reconstructed. The interferogram-quality metric is obtained by the normalized phase-shifted testing Newton rings with the spherical surface model in the non-null interferometric system. The radius curvature of the test spherical surface can be obtained until the minimum of the interferogram-quality metric is found. Simulations and experimental results are verified the feasibility of our proposed method. For a spherical mirror with a ROC of 41,400 mm, the measurement accuracy is better than 0.13%.

AUV Underwater Positioning Algorithm Based on Interactive Assistance of SINS and LBL.

PubMed

Zhang, Tao; Chen, Liping; Li, Yao

2015-12-30

This paper studies an underwater positioning algorithm based on the interactive assistance of a strapdown inertial navigation system (SINS) and LBL, and this algorithm mainly includes an optimal correlation algorithm with aided tracking of an SINS/Doppler velocity log (DVL)/magnetic compass pilot (MCP), a three-dimensional TDOA positioning algorithm of Taylor series expansion and a multi-sensor information fusion algorithm. The final simulation results show that compared to traditional underwater positioning algorithms, this scheme can not only directly correct accumulative errors caused by a dead reckoning algorithm, but also solves the problem of ambiguous correlation peaks caused by multipath transmission of underwater acoustic signals. The proposed method can calibrate the accumulative error of the AUV position more directly and effectively, which prolongs the underwater operating duration of the AUV.

Sin3b interacts with Myc and decreases Myc levels.

PubMed

Garcia-Sanz, Pablo; Quintanilla, Andrea; Lafita, M Carmen; Moreno-Bueno, Gema; García-Gutierrez, Lucia; Tabor, Vedrana; Varela, Ignacio; Shiio, Yuzuru; Larsson, Lars-Gunnar; Portillo, Francisco; Leon, Javier

2014-08-08

Myc expression is deregulated in many human cancers. A yeast two-hybrid screen has revealed that the transcriptional repressor Sin3b interacts with Myc protein. Endogenous Myc and Sin3b co-localize and interact in the nuclei of human and rat cells, as assessed by co-immunoprecipitation, immunofluorescence, and proximity ligation assay. The interaction is Max-independent. A conserved Myc region (amino acids 186-203) is required for the interaction with Sin3 proteins. Histone deacetylase 1 is recruited to Myc-Sin3b complexes, and its deacetylase activity is required for the effects of Sin3b on Myc. Myc and Sin3a/b co-occupied many sites on the chromatin of human leukemia cells, although the presence of Sin3 was not associated with gene down-regulation. In leukemia cells and fibroblasts, Sin3b silencing led to Myc up-regulation, whereas Sin3b overexpression induced Myc deacetylation and degradation. An analysis of Sin3b expression in breast tumors revealed an association between low Sin3b expression and disease progression. The data suggest that Sin3b decreases Myc protein levels upon Myc deacetylation. As Sin3b is also required for transcriptional repression by Mxd-Max complexes, our results suggest that, at least in some cell types, Sin3b limits Myc activity through two complementary activities: Mxd-dependent gene repression and reduction of Myc levels. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

A Novel Robust H∞ Filter Based on Krein Space Theory in the SINS/CNS Attitude Reference System

PubMed Central

Yu, Fei; Lv, Chongyang; Dong, Qianhui

2016-01-01

Owing to their numerous merits, such as compact, autonomous and independence, the strapdown inertial navigation system (SINS) and celestial navigation system (CNS) can be used in marine applications. What is more, due to the complementary navigation information obtained from two different kinds of sensors, the accuracy of the SINS/CNS integrated navigation system can be enhanced availably. Thus, the SINS/CNS system is widely used in the marine navigation field. However, the CNS is easily interfered with by the surroundings, which will lead to the output being discontinuous. Thus, the uncertainty problem caused by the lost measurement will reduce the system accuracy. In this paper, a robust H∞ filter based on the Krein space theory is proposed. The Krein space theory is introduced firstly, and then, the linear state and observation models of the SINS/CNS integrated navigation system are established reasonably. By taking the uncertainty problem into account, in this paper, a new robust H∞ filter is proposed to improve the robustness of the integrated system. At last, this new robust filter based on the Krein space theory is estimated by numerical simulations and actual experiments. Additionally, the simulation and experiment results and analysis show that the attitude errors can be reduced by utilizing the proposed robust filter effectively when the measurements are missing discontinuous. Compared to the traditional Kalman filter (KF) method, the accuracy of the SINS/CNS integrated system is improved, verifying the robustness and the availability of the proposed robust H∞ filter. PMID:26999153

A surface hopping algorithm for nonadiabatic minimum energy path calculations.

PubMed

Schapiro, Igor; Roca-Sanjuán, Daniel; Lindh, Roland; Olivucci, Massimo

2015-02-15

The article introduces a robust algorithm for the computation of minimum energy paths transiting along regions of near-to or degeneracy of adiabatic states. The method facilitates studies of excited state reactivity involving weakly avoided crossings and conical intersections. Based on the analysis of the change in the multiconfigurational wave function the algorithm takes the decision whether the optimization should continue following the same electronic state or switch to a different state. This algorithm helps to overcome convergence difficulties near degeneracies. The implementation in the MOLCAS quantum chemistry package is discussed. To demonstrate the utility of the proposed procedure four examples of application are provided: thymine, asulam, 1,2-dioxetane, and a three-double-bond model of the 11-cis-retinal protonated Schiff base. © 2015 Wiley Periodicals, Inc.

MC-PDFT can calculate singlet-triplet splittings of organic diradicals

NASA Astrophysics Data System (ADS)

Stoneburner, Samuel J.; Truhlar, Donald G.; Gagliardi, Laura

2018-02-01

The singlet-triplet splittings of a set of diradical organic molecules are calculated using multiconfiguration pair-density functional theory (MC-PDFT), and the results are compared with those obtained by Kohn-Sham density functional theory (KS-DFT) and complete active space second-order perturbation theory (CASPT2) calculations. We found that MC-PDFT, even with small and systematically defined active spaces, is competitive in accuracy with CASPT2, and it yields results with greater accuracy and precision than Kohn-Sham DFT with the parent functional. MC-PDFT also avoids the challenges associated with spin contamination in KS-DFT. It is also shown that MC-PDFT is much less computationally expensive than CASPT2 when applied to larger active spaces, and this illustrates the promise of this method for larger diradical organic systems.

Ionic scattering factors of atoms that compose biological molecules

PubMed Central

Matsuoka, Rei; Yamashita, Yoshiki; Yamane, Tsutomu; Kidera, Akinori; Maki-Yonekura, Saori

2018-01-01

Ionic scattering factors of atoms that compose biological molecules have been computed by the multi-configuration Dirac–Fock method. These ions are chemically unstable and their scattering factors had not been reported except for O−. Yet these factors are required for the estimation of partial charges in protein molecules and nucleic acids. The electron scattering factors of these ions are particularly important as the electron scattering curves vary considerably between neutral and charged atoms in the spatial-resolution range explored in structural biology. The calculated X-ray and electron scattering factors have then been parameterized for the major scattering curve models used in X-ray and electron protein crystallography and single-particle cryo-EM. The X-ray and electron scattering factors and the fitting parameters are presented for future reference. PMID:29755750

Accurate wavelengths for X-ray spectroscopy and the NIST hydrogen-like ion database

NASA Astrophysics Data System (ADS)

Kotochigova, S. A.; Kirby, K. P.; Brickhouse, N. S.; Mohr, P. J.; Tupitsyn, I. I.

2005-06-01

We have developed an ab initio multi-configuration Dirac-Fock-Sturm method for the precise calculation of X-ray emission spectra, including energies, transition wavelengths and transition probabilities. The calculations are based on non-orthogonal basis sets, generated by solving the Dirac-Fock and Dirac-Fock-Sturm equations. Inclusion of Sturm functions into the basis set provides an efficient description of correlation effects in highly charged ions and fast convergence of the configuration interaction procedure. A second part of our study is devoted to developing a theoretical procedure and creating an interactive database to generate energies and transition frequencies for hydrogen-like ions. This procedure is highly accurate and based on current knowledge of the relevant theory, which includes relativistic, quantum electrodynamic, recoil, and nuclear size effects.

Energy, fine structure, hyperfine structure, and radiative transition rates of the high-lying multi-excited states for B-like neon

NASA Astrophysics Data System (ADS)

Zhang, Chun Mei; Chen, Chao; Sun, Yan; Gou, Bing Cong; Shao, Bin

2015-04-01

The Rayleigh-Ritz variational method with multiconfiguration interaction wave functions is used to obtain the energies of high-lying multi-excited quartet states 1 s 22 s2 pnl and 1 s 22 p 2 nl 4Pe,o ( n ≥ 2) in B-like neon, including the mass polarization and relativistic corrections. The fine structure and hyperfine structure of the excited quartet states for this system are investigated. Configuration structures of the high-lying multi-excited series are further identified by relativistic corrections and fine structure splittings. The transition rates and wavelengths are also calculated. Calculated wavelengths include the quantum electrodynamic effects. The results are compared with other theoretical and experimental data in the literature.

Energy–density functional plus quasiparticle–phonon model theory as a powerful tool for nuclear structure and astrophysics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsoneva, N., E-mail: Nadia.Tsoneva@theo.physik.uni-giessen.de; Lenske, H.

During the last decade, a theoretical method based on the energy–density functional theory and quasiparticle–phonon model, including up to three-phonon configurations was developed. The main advantages of themethod are that it incorporates a self-consistentmean-field and multi-configuration mixing which are found of crucial importance for systematic investigations of nuclear low-energy excitations, pygmy and giant resonances in an unified way. In particular, the theoretical approach has been proven to be very successful in predictions of new modes of excitations, namely pygmy quadrupole resonance which is also lately experimentally observed. Recently, our microscopically obtained dipole strength functions are implemented in predictions of nucleon-capturemore » reaction rates of astrophysical importance. A comparison to available experimental data is discussed.« less

Cotton-Mouton effect and shielding polarizabilities of ethylene: An MCSCF study

NASA Astrophysics Data System (ADS)

Coriani, Sonia; Rizzo, Antonio; Ruud, Kenneth; Helgaker, Trygve

1997-03-01

The static hypermagnetizabilities and nuclear shielding polarizabilities of the carbon and hydrogen atoms of ethylene have been computed using multiconfigurational linear-response theory and a finite-field method, in a mixed analytical-numerical approach. Extended sets of magnetic-field-dependent basis functions have been employed in large MCSCF calculations, involving active spaces giving rise to a few million configurations in the finite-field perturbed symmetry. The convergence of the observables with respect to the extension of the basis set as well as the effect of electron correlation have been investigated. Whereas for the shielding polarizabilities we can compare with other published SCF results, the ab initio estimates for the static hypermagnetizabilities and the observable to which they are related - the Cotton-Mouton constant, - are presented for the first time.

Integral processing in beyond-Hartree-Fock calculations

NASA Technical Reports Server (NTRS)

Taylor, P. R.

1986-01-01

The increasing rate at which improvements in processing capacity outstrip improvements in input/output performance of large computers has led to recent attempts to bypass generation of a disk-based integral file. The direct self-consistent field (SCF) method of Almlof and co-workers represents a very successful implementation of this approach. This paper is concerned with the extension of this general approach to configuration interaction (CI) and multiconfiguration-self-consistent field (MCSCF) calculations. After a discussion of the particular types of molecular orbital (MO) integrals for which -- at least for most current generation machines -- disk-based storage seems unavoidable, it is shown how all the necessary integrals can be obtained as matrix elements of Coulomb and exchange operators that can be calculated using a direct approach. Computational implementations of such a scheme are discussed.

Prediction of the electron redundant SinNn fullerenes

NASA Astrophysics Data System (ADS)

Yang, Huihui; Song, Yan; Zhang, Yan; Chen, Hongshan

2018-05-01

The stabilities and electronic structures of SimAln-mNn and SinNn (n = 16, 20, m = 12 and n = 24, m = 16) fullerene-like cages have been investigated using density functional method B3LYP and the second-order perturbation theory MP2. The results show that the SimAln-mNn and SinNn fullerenes are more stable than the AlN counterparts. Comparing with the corresponding AlnNn cages, one silicon atom in each Si2N2 square protrudes and the excess electrons reside as lone pair electrons at the outside of the protrudent Si atoms. Analyses on the electronic structures suggest that the Sisbnd N bonds are covalent bonding with strong polarity. The ELF (electron localization function) shows large electron pair probability between Si and N atoms. The orbital interactions between Si and N are stronger than that between Al and N atoms; the overlap integral is 0.40 per Sisbnd N bond in SinNn and 0.34 per Alsbnd N bond in AlnNn. The AIM (atoms in molecule) charges on the Al atoms in AlnNn and SimAln-mNn are 2.37 and 2.40. The charges on the in-plane and protrudent Si atoms are about 2.88 and 1.50 respectively. Considering the large local dipole moments around the protrudent Si atoms, the electrostatic interactions are also favorable to the SiN cages.

Measurement of the CP-Violation Parameter sin2Φ₁ with a New Tagging Method at the Υ(5S) Resonance

DOE PAGES

Sato, Y.; Yamamoto, H.; Aihara, H.; ...

2012-04-23

We report a measurement of the CP-violation parameter sin2Φ₁ at the Υ(5S) resonance using a new tagging method, called “B- π tagging.” In Υ(5S) decays containing a neutral B meson, a charged B, and a charged pion, the neutral B is reconstructed in the J/ψK 0 SCP-eigenstate decay channel. The initial flavor of the neutral B meson at the moment of the Υ(5S) decay is opposite to that of the charged B and may thus be inferred from the charge of the pion without reconstructing the charged B. From the asymmetry between B- π⁺ and B π⁻ tagged J/ψK 0more » S yields, we determine sin2Φ₁=0.57±0.58(stat)±0.06(syst). The results are based on 121 fb⁻¹ of data recorded by the Belle detector at the KEKB e⁺e⁻ collider.« less

VizieR Online Data Catalog: Energy levels & transition rates for F-like ions (Si+, 2016)

NASA Astrophysics Data System (ADS)

Si, R.; Li, S.; Guo, X. L.; Chen, Z. B.; Brage, T.; Jonsson, P.; Wang, K.; Yan, J.; Chen, C. Y.; Zou, Y. M.

2017-01-01

For the multiconfiguration Dirac-Hartree-Fock (MCDHF) calculation we use the latest version of the GRASP2K code (Jonsson+ 2013CoPhC.184.2197J), while the many-body perturbation theory (MBPT) calculation is performed using the Flexible Atomic Code (FAC; Gu 2008CaJPh..86..675G). (2 data files).

Epigenetic activation of SIN1 promotes NSCLC cell proliferation and metastasis by affecting the epithelial–mesenchymal transition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Zhongwu; Wang, Yaqin; Wang, Yuemei

Stress-activated protein kinase (SAPK) interacting protein 1 (SIN1) is an essential component of mTORC2. Previous studies have shown that SIN1 is a key regulator of Akt pathway which plays an important role in various pathological conditions including cancer. While its effects and mechanisms on the progression of NSCLC remain unknown. In this study, we report that SIN1 is able to promote the growth and migration of NSCLC cells both in vitro and in vivo. Overexpression of SIN1 promoted A549 and H1299 cells proliferation by both MTT and colony formation assays. Consistently, knockdown of SIN1 inhibited the proliferation of these cells. In transwell assay,more » overexpression of SIN1 increased the migration of A549 and H1299 cells, while SIN1 knockdown reduced their migration. In a tumor xenograft model, overexpression of SIN1 promoted tumor growth of A549 cells in vivo, while SIN1 knockdown suppresses the tumor growth. We also found a mechanistic link between SIN1 and H3K4me3, H3K4me3 is involved in SIN1 upregulation. Moreover, SIN1 can significantly promote the in vitro migration and invasion of NSCLC cells via induction epithelial mesenchymal transition (EMT) process, which subsequently leads to transcriptional downregulation of epithelial marker E-cadherin and upregulation of mesenchymal markers N-cadherin and Vimentin expression. Together, our results reveal that SIN1 plays an important role in NSCLC and SIN1 is a potential biomarker and a promising target in the treatment of NSCLC.« less

AUV Underwater Positioning Algorithm Based on Interactive Assistance of SINS and LBL

PubMed Central

Zhang, Tao; Chen, Liping; Li, Yao

2015-01-01

This paper studies an underwater positioning algorithm based on the interactive assistance of a strapdown inertial navigation system (SINS) and LBL, and this algorithm mainly includes an optimal correlation algorithm with aided tracking of an SINS/Doppler velocity log (DVL)/magnetic compass pilot (MCP), a three-dimensional TDOA positioning algorithm of Taylor series expansion and a multi-sensor information fusion algorithm. The final simulation results show that compared to traditional underwater positioning algorithms, this scheme can not only directly correct accumulative errors caused by a dead reckoning algorithm, but also solves the problem of ambiguous correlation peaks caused by multipath transmission of underwater acoustic signals. The proposed method can calibrate the accumulative error of the AUV position more directly and effectively, which prolongs the underwater operating duration of the AUV. PMID:26729120

Determination of silicon in biological and botanical reference materials by epithermal INAA and Compton suppression

NASA Astrophysics Data System (ADS)

Landsberger, S.; Peshev, S.; Becker, D. A.

1994-12-01

Silicon determination in sixteen botanical and biological standard reference materials is described using the 29Si(n, p) 29Al reaction through instrumental epithermal neutron activation analysis and Compton suppression gamma-ray spectroscopy. By simultaneous utilization of both cadmium and boron epithermal filters along with anticoincidence gamma-counting, detection limits as low as 12 ppm were obtained for certain matrices, much lower than previously reported values for this type of analysis. The method is applicable to many botanical and biological matrices and is attractive with its interference free, purely instrumental nature, compared with methods using the 28Si(n, p) 28Al reaction or chemical separation techniques.

Performance of quantum Monte Carlo for calculating molecular bond lengths

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cleland, Deidre M., E-mail: deidre.cleland@csiro.au; Per, Manolo C., E-mail: manolo.per@csiro.au

2016-03-28

This work investigates the accuracy of real-space quantum Monte Carlo (QMC) methods for calculating molecular geometries. We present the equilibrium bond lengths of a test set of 30 diatomic molecules calculated using variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) methods. The effect of different trial wavefunctions is investigated using single determinants constructed from Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals with LDA, PBE, and B3LYP functionals, as well as small multi-configurational self-consistent field (MCSCF) multi-determinant expansions. When compared to experimental geometries, all DMC methods exhibit smaller mean-absolute deviations (MADs) than those given by HF, DFT, and MCSCF.more » The most accurate MAD of 3 ± 2 × 10{sup −3} Å is achieved using DMC with a small multi-determinant expansion. However, the more computationally efficient multi-determinant VMC method has a similar MAD of only 4.0 ± 0.9 × 10{sup −3} Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.« less

Geometric and electronic structures of silicon-sodium binary clusters. I. Ionization energy of SinNam

NASA Astrophysics Data System (ADS)

Kishi, Reiko; Iwata, Suehiro; Nakajima, Atsushi; Kaya, Koji

1997-08-01

Sodium doped silicon clusters (SinNam; 1⩽n⩽14, 1⩽m⩽5) produced by two types of laser vaporization were studied. The adsorption of Na atoms on the Sin clusters leads the substantial lowering of the ionization energy, Ei, of SinNam clusters. Their reactivity toward NO molecules was measured with a fast flow reactor, and the anticorrelation between the Eis and the reactivity was clearly observed; species having low Ei exhibit high reactivity and vice versa. Moreover, the clear parallelism between the Eis of SinNa and the EAs of Sin is found. This is consistent with the fact that the structure of SinNa clusters keeps the frame of the corresponding Sin cluster unchanged and that the electronic structure of SinNa is similar to that of the corresponding negative ion Sin-. In addition to the experimental studies, the geometries, adsorption energies, and vertical ionization energies of SinNa (n=1-7) were investigated with ab initio MO calculations including electron correlation; The Møller-Plesset perturbation theory was used and the configuration interaction (CI) calculation was carried out, particularly for a diatomic molecule, SiNa.

Specific requirement of the chromatin modifier mSin3B in cell cycle exit and cellular differentiation

PubMed Central

David, Gregory; Grandinetti, Kathryn B.; Finnerty, Patricia M.; Simpson, Natalie; Chu, Gerald C.; DePinho, Ronald A.

2008-01-01

The Sin3-histone deacetylase (HDAC) corepressor complex is conserved from yeast to humans. Mammals possess two highly related Sin3 proteins, mSin3A and mSin3B, which serve as scaffolds tethering HDAC enzymatic activity, and numerous sequence-specific transcription factors to enable local chromatin regulation at specific gene targets. Despite broad overlapping expression of mSin3A and mSin3B, mSin3A is cell-essential and vital for early embryonic development. Here, genetic disruption of mSin3B reveals a very different phenotype characterized by the survival of cultured cells and lethality at late stages of embryonic development with defective differentiation of multiple lineages—phenotypes that are strikingly reminiscent of those associated with loss of retinoblastoma family members or E2F transcriptional repressors. Additionally, we observe that, whereas mSin3B−/− cells cycle normally under standard growth conditions, they show an impaired ability to exit the cell cycle with limiting growth factors. Correspondingly, mSin3B interacts physically with the promoters of known E2F target genes, and its deficiency is associated with derepression of these gene targets in vivo. Together, these results reveal a critical role for mSin3B in the control of cell cycle exit and terminal differentiation in mammals and establish contrasting roles for the mSin3 proteins in the growth and development of specific lineages. PMID:18332431

Observation and modelling of main-sequence star chromospheres - XIV. Rotation of dM1 stars

NASA Astrophysics Data System (ADS)

Houdebine, E. R.

2010-09-01

We have measured v sin i for a selected sample of dM1-type stars. We give 114 measurements of v sin i for 88 different stars, and six upper detection limits. These are the first measurements of v sin i for most of the stars studied here. This represents the largest sample of v sin i measurements for M dwarfs at a given spectral type. For these measurements, we used four different spectrographs: HARPS (ESO), SOPHIE (OHP), ÉLODIE (OHP) and UVES (ESO). Two of these spectrographs (HARPS and SOPHIE) are particularly stable in wavelength since they were designed for exoplanet searches. We measured v sin i down to an accuracy of 0.3kms-1 for the highest resolution spectrographs and a detection limit of about 1kms-1. We show that this unprecedented accuracy for M dwarfs in our data set is possible because all the targets have the same spectral type. This is an advantage and it facilitates the determination of the narrowest line profiles for v sin i ~ 0. Although it is possible to derive the zero-point profiles using several spectral types at a time. These values were combined with other measurements taken from the literature. The total sample represents detected rotation for 100 stars (10 dM1e and 90 dM1 stars). We confirm our finding of Paper VII that the distribution of the projected rotation period is bimodal for dM1 stars with a much larger sample, i.e. there are two groups of stars: the fast rotators with P/sin i ~ 4.5d and the slow rotators with P/sin i ~ 14.4d. There is a gap between these two groups. We find that the distribution of stars as a function of P/sin i has two very abrupt cuts, below 10d and above 18d. There are very few stars observed out of this range 10-18d. We also observe that the distribution increases slightly from 18 to 10d. We find that the M1 subdwarfs (very low metallicity dwarfs) rotate with an average period of P/sin i ~ 7.2d, which is about twice faster as the main group of normal M1 dwarfs. We also find a correlation for P/sin i to decrease with stellar radius among dM1e stars. Such a trend is also observed in dM1 stars. We also derive metallicity and radius for all our target stars using the same method as in Paper VII. We notably found that 11 of our target stars are subdwarfs with metallicities below -0.5dex. Based on observations available at Observatoire de Haute Provence and the European Southern Observatory data bases and on Hipparcos parallax measurements. E-mail: eric_houdebine@yahoo.fr

Electron Dynamics in Finite Quantum Systems

NASA Astrophysics Data System (ADS)

McDonald, Christopher R.

The multiconfiguration time-dependent Hartree-Fock (MCTDHF) and multiconfiguration time-dependent Hartree (MCTDH) methods are employed to investigate nonperturbative multielectron dynamics in finite quantum systems. MCTDHF is a powerful tool that allows for the investigation of multielectron dynamics in strongly perturbed quantum systems. We have developed an MCTDHF code that is capable of treating problems involving three dimensional (3D) atoms and molecules exposed to strong laser fields. This code will allow for the theoretical treatment of multielectron phenomena in attosecond science that were previously inaccessible. These problems include complex ionization processes in pump-probe experiments on noble gas atoms, the nonlinear effects that have been observed in Ne atoms in the presence of an x-ray free-electron laser (XFEL) and the molecular rearrangement of cations after ionization. An implementation of MCTDH that is optimized for two electrons, each moving in two dimensions (2D), is also presented. This implementation of MCTDH allows for the efficient treatment of 2D spin-free systems involving two electrons; however, it does not scale well to 3D or to systems containing more that two electrons. Both MCTDHF and MCTDH were used to treat 2D problems in nanophysics and attosecond science. MCTDHF is used to investigate plasmon dynamics and the quantum breathing mode for several electrons in finite lateral quantum dots. MCTDHF is also used to study the effects of manipulating the potential of a double lateral quantum dot containing two electrons; applications to quantum computing are discussed. MCTDH is used to examine a diatomic model molecular system exposed to a strong laser field; nonsequential double ionization and high harmonic generation are studied and new processes identified and explained. An implementation of MCTDHF is developed for nonuniform tensor product grids; this will allow for the full 3D implementation of MCTDHF and will provide a means to investigate a wide variety of problems that cannot be currently treated by any other method. Finally, the time it takes for an electron to tunnel from a bound state is investigated; a definition of the tunnel time is established and the Keldysh time is connected to the wavefunction dynamics.

The Spinal Instability Neoplastic Score: Impact on Oncologic Decision-Making.

PubMed

Versteeg, Anne L; Verlaan, Jorrit-Jan; Sahgal, Arjun; Mendel, Ehud; Quraishi, Nasir A; Fourney, Daryl R; Fisher, Charles G

2016-10-15

Systematic literature review. To address the following questions in a systematic literature review: 1. How is spinal neoplastic instability defined or classified in the literature before and after the introduction of the Spinal Instability Neoplastic Score (SINS)? 2. How has SINS affected daily clinical practice? 3. Can SINS be used as a prognostic tool? Spinal neoplastic-related instability was defined in 2010 and simultaneously SINS was introduced as a novel tool with criteria agreed upon by expert consensus to assess the degree of spinal stability. PubMed, Embase, and clinical trial databases were searched with the key words "spinal neoplasm," "spinal instability," "spinal instability neoplastic score," and synonyms. Studies describing spinal neoplastic-related instability were eligible for inclusion. Primary outcomes included studies describing and/or defining neoplastic-related instability, SINS, and studies using SINS as a prognostic factor. The search identified 1414 articles, of which 51 met the inclusion criteria. No precise definition or validated assessment tool was used specific to spinal neoplastic-related instability prior to the introduction of SINS. Since the publication of SINS in 2010, the vast majority of the literature regarding spinal instability has used SINS to assess or describe instability. Twelve studies specifically investigated the prognostic value of SINS in patients who underwent radiotherapy or surgery. No consensus could be determined regarding the definition, assessment, or reporting of neoplastic-related instability before introduction of SINS. Defining spinal neoplastic-related instability and the introduction of SINS have led to improved uniform reporting within the spinal neoplastic literature. Currently, the prognostic value of SINS is controversial. N/A.

Efficient replication, and evolution of Sindbis virus genomes with non-canonical 3'A/U-rich elements (NC3ARE) in neonatal mice.

PubMed

James, Frederick D; Hietala, Katie A; Eldar, Dganit; Guess, Tiffany E; Cone, Cecil; Mundell, Nathan A; Mundall, Nathan; Barnett, Joey V; Raju, Ramaswamy

2007-12-01

Sindbis virus (SIN) is a mosquito-transmitted animal RNA virus. We previously reported that SIN genomes lacking a canonical 19 nt 3'CSE undergo novel repair processes in BHK cells to generate a library of stable atypical SIN genomes with non-canonical 3'A/U-rich elements (NC3AREs) adjacent to the 3' poly(A) tail [1]. To determine the stability and evolutionary pressures on the SIN genomes with NC3AREs to regain a 3'CSE, five representative SIN isolates and a wild type SIN were tested in newborn mice. The key findings of this study are: (a) all six SIN isolates, including those that have extensive NC3AREs in the 3'NTRs, replicate well and produce high titer viremia in newborn mice; (b) 7-9 successive passages of these isolates in newborn mice produced comparable levels of viremia; (c) while all isolates produced only small-sized plaques during primary infection in animals, both small- and large-sized plaques were generated in all other passages; (d) polymerase stuttering occurs on select 3' oligo(U) motifs to add more U residues within the NC3AREs; (e) the S3-8 isolate with an internal UAUUU motif in the 3'poly(A) tail maintains this element even after 9 passages in animals; (f) despite differences in 3'NTRs and variable tissue distribution, all SIN isolates appear to produce similar tissue pathology in infected animals. Competition experiments with wt SIN and atypical SIN isolates in BHK cells show dominance of wt SIN. As shown for BHK cells in culture, the 3'CSE of the SIN genome is not required for virus replication and genome stability in live animals. Since the NC3AREs of atypical SIN genomes are not specific to SIN replicases, alternate RNA motifs of alphavirus genome must confer specificity in template selection. These studies fulfill the need to confirm the long-term viability of atypical SIN genomes in newborn mice and offer a basis for exploring the use of atypical SIN genomes in biotechnology.

Initial Alignment of Large Azimuth Misalignment Angles in SINS Based on Adaptive UPF

PubMed Central

Sun, Jin; Xu, Xiao-Su; Liu, Yi-Ting; Zhang, Tao; Li, Yao

2015-01-01

The case of large azimuth misalignment angles in a strapdown inertial navigation system (SINS) is analyzed, and a method of using the adaptive UPF for the initial alignment is proposed. The filter is based on the idea of a strong tracking filter; through the introduction of the attenuation memory factor to effectively enhance the corrections of the current information residual error on the system, it reduces the influence on the system due to the system simplification, and the uncertainty of noise statistical properties to a certain extent; meanwhile, the UPF particle degradation phenomenon is better overcome. Finally, two kinds of non-linear filters, UPF and adaptive UPF, are adopted in the initial alignment of large azimuth misalignment angles in SINS, and the filtering effects of the two kinds of nonlinear filter on the initial alignment were compared by simulation and turntable experiments. The simulation and turntable experiment results show that the speed and precision of the initial alignment using adaptive UPF for a large azimuth misalignment angle in SINS under the circumstance that the statistical properties of the system noise are certain or not have been improved to some extent. PMID:26334277

DOE Office of Scientific and Technical Information (OSTI.GOV)

Park, Jun -Sang; Ray, Atish K.; Dawson, Paul R.

A shrink-fit sample is manufactured with a Ti-8Al-1Mo-1V alloy to introduce a multiaxial residual stress field in the disk of the sample. A set of strain and orientation pole figures are measured at various locations across the disk using synchrotron high-energy X-ray diffraction. Two approaches—the traditional sin 2Ψ method and the bi-scale optimization method—are taken to determine the stresses in the disk based on the measured strain and orientation pole figures, to explore the range of solutions that are possible for the stress field within the disk. While the stress components computed using the sin 2Ψ method and the bi-scalemore » optimization method have similar trends, their magnitudes are significantly different. Lastly, it is suspected that the local texture variation in the material is the cause of this discrepancy.« less

Implementation of polyatomic MCTDHF capability

NASA Astrophysics Data System (ADS)

Haxton, Daniel; Jones, Jeremiah; Rescigno, Thomas; McCurdy, C. William; Ibrahim, Khaled; Williams, Sam; Vecharynski, Eugene; Rouet, Francois-Henry; Li, Xiaoye; Yang, Chao

2015-05-01

The implementation of the Multiconfiguration Time-Dependent Hartree-Fock method for poly- atomic molecules using a cartesian product grid of sinc basis functions will be discussed. The focus will be on two key components of the method: first, the use of a resolution-of-the-identity approximation; sec- ond, the use of established techniques for triple Toeplitz matrix algebra using fast Fourier transform over distributed memory architectures (MPI 3D FFT). The scaling of two-electron matrix element transformations is converted from O(N4) to O(N log N) by including these components. Here N = n3, with n the number of points on a side. We test the prelim- inary implementation by calculating absorption spectra of small hydro- carbons, using approximately 16-512 points on a side. This work is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under the Early Career program, and by the offices of BES and Advanced Scientific Computing Research, under the SciDAC program.

Angular Distribution and Linear Polarization of X-ray Radiation Resulting from Electron Impact Excitation of Highly Charged Ions in Debye Plasmas

NASA Astrophysics Data System (ADS)

Chen, Zhanbin

2018-05-01

Plasma-screening effects on the 1s _{1/2} → 2l (l = s , p ) and 1s _{1/2} → 3d _{3/2} electron-impact excitation of highly charged ions are investigated, together with their subsequent radiative decay. The analysis is performed based on the multi-configuration Dirac-Fock method and the fully relativistic distorted-wave method incorporating the Debye-Hückel potential. To explore the nature of the effects, calculations are carried out based on detailed analyses of the integrated total and magnetic sublevel cross sections, the alignment parameters, the linear polarizations, and the angular distribution of the X-ray photoemission, as well as on corresponding data calculated in various Debye lengths/environments, taking the 2p _{3/2}→ 1s _{1/2} and 3d _{3/2}→ 1s _{1/2} characteristic lines of H-like Fe^{25+} ion as an example. The present results are compared with experimental data and other theoretical predictions where available.

Large radius of curvature measurement based on virtual quadratic Newton rings phase-shifting moiré-fringes measurement method in a nonnull interferometer.

PubMed

Yang, Zhongming; Wang, Kailiang; Cheng, Jinlong; Gao, Zhishan; Yuan, Qun

2016-06-10

We have proposed a virtual quadratic Newton rings phase-shifting moiré-fringes measurement method in a nonnull interferometer to measure the large radius of curvature for a spherical surface. In a quadratic polar coordinate system, linear carrier testing Newton rings interferogram and virtual Newton rings interferogram form the moiré fringes. It is possible to retrieve the wavefront difference data between the testing and standard spherical surface from the moiré fringes after low-pass filtering. Based on the wavefront difference data, we deduced a precise formula to calculate the radius of curvature in the quadratic polar coordinate system. We calculated the retrace error in the nonnull interferometer using the multi-configuration model of the nonnull interferometric system in ZEMAX. Our experimental results indicate that the measurement accuracy is better than 0.18% for a spherical mirror with a radius of curvature of 41,400 mm.

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling.

PubMed

Grell, Gilbert; Bokarev, Sergey I; Winter, Bernd; Seidel, Robert; Aziz, Emad F; Aziz, Saadullah G; Kühn, Oliver

2015-08-21

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due to the multi-configurational and spin-mixed nature of the many-electron wave function. Here, the restricted active space self-consistent field method including spin-orbit coupling is used to cope with this challenge and to calculate valence- and core-level photoelectron spectra. The intensities are estimated within the frameworks of the Dyson orbital formalism and the sudden approximation. Thereby, we utilize an efficient computational algorithm that is based on a biorthonormal basis transformation. The approach is applied to the valence photoionization of the gas phase water molecule and to the core ionization spectrum of the [Fe(H2O)6](2+) complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments.

Archaea S-layer nanotube from a "black smoker" in complex with cyclo-octasulfur (S8 ) rings.

PubMed

McDougall, Matthew; Francisco, Olga; Harder-Viddal, Candice; Roshko, Roy; Meier, Markus; Stetefeld, Jörg

2017-12-01

Elemental sulfur exists primarily as an S80 ring and serves as terminal electron acceptor for a variety of sulfur-fermenting bacteria. Hyperthermophilic archaea from black smoker vents are an exciting research tool to advance our knowledge of sulfur respiration under extreme conditions. Here, we use a hybrid method approach to demonstrate that the proteinaceous cavities of the S-layer nanotube of the hyperthermophilic archaeon Staphylothermus marinus act as a storage reservoir for cyclo-octasulfur S8. Fully atomistic molecular dynamics (MD) simulations were performed and the method of multiconfigurational thermodynamic integration was employed to compute the absolute free energy for transferring a ring of elemental sulfur S8 from an aqueous bath into the largest hydrophobic cavity of a fragment of archaeal tetrabrachion. Comparisons with earlier MD studies of the free energy of hydration as a function of water occupancy in the same cavity of archaeal tetrabrachion show that the sulfur ring is energetically favored over water. © 2017 Wiley Periodicals, Inc.

Recent progress in density functional theory

NASA Astrophysics Data System (ADS)

Truhlar, Donald

2014-03-01

Ongoing work involves several areas of density functional theory: new methods for computing electronic excitation energies, including a new way to remove spin contamination in the spin-flip Tamm-Dancoff approximation and a configuration-interaction-corrected Tamm-Dancoff Approximation for treating conical intersections; new ways to treat open-shell states, including a reinterpreted broken-symmetry method and multi-configuration Kohn-Sham theory; a new exchange-correlation functional; new tests of density functional theory against databases for electronic transition energies and molecules and solids containing metal atoms; and applications. A selection of results will be presented. I am grateful to the following collaborators for contributions to the ongoing work: Boris Averkiev, Rebecca Carlson, Laura Fernandez, Laura Gagliardi, Chad Hoyer, Francesc Illas, Miho Isegawa, Shaohong Li, Giovanni Li Manni, Sijie Luo, Dongxia Ma, Remi Maurice, Rubén Means-Pañeda, Roberto Peverati, Nora Planas, Prasenjit Seal, Pragya Verma, Bo Wang, Xuefei Xu, Ke R. Yang, Haoyu Yu, Wenjing Zhang, and Jingjing Zheng. Supported in part by the AFOSR and U.S. DOE.

MCDF calculations of Auger cascade processes

NASA Astrophysics Data System (ADS)

Beerwerth, Randolf; Fritzsche, Stephan

2017-10-01

We model the multiple ionization of near-neutral core-excited atoms where a cascade of Auger processes leads to the emission of several electrons. We utilize the multiconfiguration Dirac-Fock (MCDF) method to generate approximate wave functions for all fine-structure levels and to account for all decays between them. This approach allows to compute electron spectra, the population of final-states and ion yields, that are accessible in many experiments. Furthermore, our approach is based on the configuration interaction method. A careful treatment of correlation between electronic configurations enables one to model three-electron processes such as an Auger decay that is accompanied by an additional shake-up transition. Here, this model is applied to the triple ionization of atomic cadmium, where we show that the decay of inner-shell 4p holes to triply-charged final states is purely due to the shake-up transition of valence 5s electrons. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

KLL dielectronic recombination resonant strengths of He-like up to O-like xenon ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yao, K.; Geng, Z.; Xiao, J.

2010-02-15

In this work, the KLL dielectronic recombination (DR) resonant strengths of He- through to O-like Xe ions were studied, both through experiment and calculation. The experiments were done using a fast electron beam-energy scanning technique at the Shanghai electron beam ion trap. The calculations were done by using the flexible atomic code (FAC), in which the relativistic configuration interaction (RCI) method was employed. For the total resonant strengths, the present experimental and theoretical results for He-, Be-, B-, C-, N-, and O-like Xe ions agree within experimental uncertainties (about 9%). But the experimental result for Li-like Xe is 14% highermore » than the calculation. The present FAC calculations of the total DR strengths were compared with the available previous calculations, using RCI or multiconfiguration Dirac-Fock (MCDF) methods, and the agreement was very good. In this work, some intermediate-state resolved KLL DR strengths were also obtained and compared with theoretical results, and more discrepancies were revealed.« less

Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.

PubMed

Gao, Jiali; Grofe, Adam; Ren, Haisheng; Bao, Peng

2016-12-15

A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensionality of the conical intersections between strongly coupled dissociative potential energy surfaces. A dynamic-then-static framework for treating electron correlation is developed to first incorporate dynamic correlation into contracted state functions through block-localized Kohn-Sham density functional theory (KSDFT), followed by diagonalization of the effective Hamiltonian to include static correlation. MSDFT can be regarded as a hybrid of wave function and density functional theory. The method is built on and makes use of the current approximate density functional developed in KSDFT, yet it retains its computational efficiency to treat strongly correlated systems that are problematic for KSDFT but too large for accurate WFT. The results presented in this work show that MSDFT can be applied to photochemical processes involving conical intersections.

Development and validation of the Single Item Narcissism Scale (SINS).

PubMed

Konrath, Sara; Meier, Brian P; Bushman, Brad J

2014-01-01

The narcissistic personality is characterized by grandiosity, entitlement, and low empathy. This paper describes the development and validation of the Single Item Narcissism Scale (SINS). Although the use of longer instruments is superior in most circumstances, we recommend the SINS in some circumstances (e.g. under serious time constraints, online studies). In 11 independent studies (total N = 2,250), we demonstrate the SINS' psychometric properties. The SINS is significantly correlated with longer narcissism scales, but uncorrelated with self-esteem. It also has high test-retest reliability. We validate the SINS in a variety of samples (e.g., undergraduates, nationally representative adults), intrapersonal correlates (e.g., positive affect, depression), and interpersonal correlates (e.g., aggression, relationship quality, prosocial behavior). The SINS taps into the more fragile and less desirable components of narcissism. The SINS can be a useful tool for researchers, especially when it is important to measure narcissism with constraints preventing the use of longer measures.

Multilayer-MCTDH approach to the energy transfer dynamics in the LH2 antenna complex

NASA Astrophysics Data System (ADS)

Shibl, Mohamed F.; Schulze, Jan; Al-Marri, Mohammed J.; Kühn, Oliver

2017-09-01

The multilayer multiconfiguration time-dependent Hartree method is used to study the coupled exciton-vibrational dynamics in a high-dimensional nonameric model of the LH2 antenna complex of purple bacteria. The exciton-vibrational coupling is parametrized within the Huang-Rhys model according to phonon and intramolecular vibrational modes derived from an experimental bacteriochlorophyll spectral density. In contrast to reduced density matrix approaches, the Schrödinger equation is solved explicitly, giving access to the full wave function. This facilitates an unbiased analysis in terms of the coupled dynamics of excitonic and vibrational degrees of freedom. For the present system, we identify spectator modes for the B800 to B800 transfer and we find a non-additive effect of phonon and intramolecular vibrational modes on the B800 to B850 exciton transfer.

[Mo2(CN)11]:5- A detailed description of ligand-field spectra and magnetic properties by first-principles calculations.

PubMed

Hendrickx, Marc F A; Clima, S; Chibotaru, L F; Ceulemans, A

2005-10-06

An ab initio multiconfigurational approach has been used to calculate the ligand-field spectrum and magnetic properties of the title cyano-bridged dinuclear molybdenum complex. The rather large magnetic coupling parameter J for a single cyano bridge, as derived experimentally for this complex by susceptibility measurements, is confirmed to a high degree of accuracy by our CASPT2 calculations. Its electronic structure is rationalized in terms of spin-spin coupling between the two constituent hexacyano-monomolybdate complexes. An in-depth analysis on the basis of Anderson's kinetic exchange theory provides a qualitative picture of the calculated CASSCF antiferromagnetic ground-state eigenvector in the Mo dimer. Dynamic electron correlations as incorporated into our first-principles calculations by means of the CASPT2 method are essential to obtain quantitative agreement between theory and experiment.

Energy levels and radiative rates for Ne-like ions from Cu to Ga

NASA Astrophysics Data System (ADS)

Singh, Narendra; Aggarwal, Sunny

2017-11-01

Energy levels, lifetimes and wave function compositions are computed for 127 fine structural levels in Ne-like ions (Z=29{-}31). Configuration interaction has been included among 51 configurations (generating 1016 levels) and multiconfigurational Dirac-Fock method is used to generate the wave functions. Similar calculations have also been performed using the fully relativistic flexible atomic code (FAC). Transition wavelength, oscillator strength, transition probabilities and line strength are reported for electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1) and magnetic quadrupole (M2) transitions from the ground level. We compared our calculated results with the available data in the literature. The calculated results are found to be in close agreement with the previous results. Further, we predict some new atomic data which may be important for plasma diagnostics.

Calculating Potential Energy Curves with Quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Powell, Andrew D.; Dawes, Richard

2014-06-01

Quantum Monte Carlo (QMC) is a computational technique that can be applied to the electronic Schrödinger equation for molecules. QMC methods such as Variational Monte Carlo (VMC) and Diffusion Monte Carlo (DMC) have demonstrated the capability of capturing large fractions of the correlation energy, thus suggesting their possible use for high-accuracy quantum chemistry calculations. QMC methods scale particularly well with respect to parallelization making them an attractive consideration in anticipation of next-generation computing architectures which will involve massive parallelization with millions of cores. Due to the statistical nature of the approach, in contrast to standard quantum chemistry methods, uncertainties (error-bars) are associated with each calculated energy. This study focuses on the cost, feasibility and practical application of calculating potential energy curves for small molecules with QMC methods. Trial wave functions were constructed with the multi-configurational self-consistent field (MCSCF) method from GAMESS-US.[1] The CASINO Monte Carlo quantum chemistry package [2] was used for all of the DMC calculations. An overview of our progress in this direction will be given. References: M. W. Schmidt et al. J. Comput. Chem. 14, 1347 (1993). R. J. Needs et al. J. Phys.: Condensed Matter 22, 023201 (2010).

Inhibition of polyomavirus ori-dependent DNA replication by mSin3B.

PubMed

Xie, An-Yong; Folk, William R

2002-12-01

When tethered in cis to DNA, the transcriptional corepressor mSin3B inhibits polyomavirus (Py) ori-dependent DNA replication in vivo. Histone deacetylases (HDACs) appear not to be involved, since tethering class I and class II HDACs in cis does not inhibit replication and treating the cells with trichostatin A does not specifically relieve inhibition by mSin3B. However, the mSin3B L59P mutation that impairs mSin3B interaction with N-CoR/SMRT abrogates inhibition of replication, suggesting the involvement of N-CoR/SMRT. Py large T antigen interacts with mSin3B, suggesting an HDAC-independent mechanism by which mSin3B inhibits DNA replication.

A method to deconvolve stellar rotational velocities II. The probability distribution function via Tikhonov regularization

NASA Astrophysics Data System (ADS)

Christen, Alejandra; Escarate, Pedro; Curé, Michel; Rial, Diego F.; Cassetti, Julia

2016-10-01

Aims: Knowing the distribution of stellar rotational velocities is essential for understanding stellar evolution. Because we measure the projected rotational speed v sin I, we need to solve an ill-posed problem given by a Fredholm integral of the first kind to recover the "true" rotational velocity distribution. Methods: After discretization of the Fredholm integral we apply the Tikhonov regularization method to obtain directly the probability distribution function for stellar rotational velocities. We propose a simple and straightforward procedure to determine the Tikhonov parameter. We applied Monte Carlo simulations to prove that the Tikhonov method is a consistent estimator and asymptotically unbiased. Results: This method is applied to a sample of cluster stars. We obtain confidence intervals using a bootstrap method. Our results are in close agreement with those obtained using the Lucy method for recovering the probability density distribution of rotational velocities. Furthermore, Lucy estimation lies inside our confidence interval. Conclusions: Tikhonov regularization is a highly robust method that deconvolves the rotational velocity probability density function from a sample of v sin I data directly without the need for any convergence criteria.

Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution

NASA Astrophysics Data System (ADS)

Olsen, Jógvan Magnus Haugaard; Hedegård, Erik Donovan

The absorption spectrum of the MnO$_{4}$$^{-}$ ion has been a test-bed for quantum-chemical methods over the last decades. Its correct description requires highly-correlated multiconfigurational methods, which are incompatible with the inclusion of finite-temperature and solvent effects due to their high computational demands. Therefore, implicit solvent models are usually employed. Here we show that implicit solvent models are not sufficiently accurate to model the solvent shift of MnO$_{4}$$^{-}$, and we analyze the origins of their failure. We obtain the correct solvent shift for MnO$_{4}$$^{-}$ in aqueous solution by employing the polarizable embedding (PE) model combined with a range-separated complete active space short-range density functional theory method (CAS-srDFT). Finite-temperature effects are taken into account by averaging over structures obtained from ab initio molecular dynamics simulations. The explicit treatment of finite-temperature and solvent effects facilitates the interpretation of the bands in the low-energy region of the MnO$_{4}$$^{-}$ absorption spectrum, whose assignment has been elusive.

Theoretical investigation of the He4Br2 conformers.

PubMed

Valdés, Álvaro; Prosmiti, Rita; Villarreal, Pablo; Delgado-Barrio, Gerardo

2012-07-05

Full dimensional quantum dynamics calculations of the three lowest isomers of the He(4)Br(2) van der Waals molecule in its ground electronic state are reported. The calculations are performed using the multiconfiguration time-dependent Hartree (MCTDH) method and a realistic potential form that includes the sum of three body ab initio coupled-cluster single double triple [CCSD(T)] He-Br(2) interactions plus the He-He and Br-Br interactions. This potential exhibits several multiple minima, with the three lowest ones lying very close in energy, just within 2 cm(-1). Such small differences are also found in the calculated binding energies of the three most stable conformers, indicating the floppiness of the system and, thus, the need of accurate potential forms and quantum full dynamics methods to treat this kind of complexes. The 12 dimensional results reported in this work present benchmark data and, thus, can serve to evaluate approximate methods aiming to describe higher order rare gas-dihalogen (N > 4) complexes. A comparison with previous studies using different potential forms and approaches to the energetics for the He(4)Br(2) cluster is also presented.

Molecular Quantum Mechanics: Analytic Gradients and Beyond - Program and Abstracts

DTIC Science & Technology

2007-06-03

Kutzelnigg (Bochum, Germany) Chair: Pekka Pyykko (Helsinki, Finland) Which Masses are Vibrating or Rotating in a Molecule? 15:40-16:15 O30...Krylov (Los Angeles, CA, U.S.A.) Multiconfigurational Quantum Chemistry for Actinide Containing Systems: From Isolated Molecules to Condensed...the genetic algorithm will be critically assessed. For B4n, the double rings are notably stable. The DFT calculations provide strong indications of

A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meng, Qingyong, E-mail: mengqingyong@dicp.ac.cn; Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de

2014-09-28

Employing the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method in conjunction with the multistate multimode vibronic coupling Hamiltonian (MMVCH) model, we perform a full dimensional (9D) quantum dynamical study on the simplest Criegee intermediate, formaldehyde oxide, in five lower-lying singlet electronic states. The ultraviolet (UV) spectrum is then simulated by a Fourier transform of the auto-correlation function. The MMVCH model is built based on extensive MRCI(8e,8o)/aug-cc-pVTZ calculations. To ensure a fast convergence of the final calculations, a large number of ML-MCTDH test calculations is performed to find an appropriate multilayer separations (ML-trees) of the ML-MCTDH nuclear wave functions, and the dynamicalmore » calculations are carefully checked to ensure that the calculations are well converged. To compare the computational efficiency, standard MCTDH simulations using the same Hamiltonian are also performed. A comparison of the MCTDH and ML-MCTDH calculations shows that even for the present not-too-large system (9D here) the ML-MCTDH calculations can save a considerable amount of computational resources while producing identical spectra as the MCTDH calculations. Furthermore, the present theoretical B{sup ~} {sup 1}A{sup ′}←X{sup ~} {sup 1}A{sup ′} UV spectral band and the corresponding experimental measurements [J. M. Beames, F. Liu, L. Lu, and M. I. Lester, J. Am. Chem. Soc. 134, 20045–20048 (2012); L. Sheps, J. Phys. Chem. Lett. 4, 4201–4205 (2013); W.-L. Ting, Y.-H. Chen, W. Chao, M. C. Smith, and J. J.-M. Lin, Phys. Chem. Chem. Phys. 16, 10438–10443 (2014)] are discussed. To the best of our knowledge, this is the first theoretical UV spectrum simulated for this molecule including nuclear motion beyond an adiabatic harmonic approximation.« less

Determination of residual stress in a microtextured α titanium component using high-energy synchrotron X-rays

DOE PAGES

Park, Jun -Sang; Ray, Atish K.; Dawson, Paul R.; ...

2016-05-02

A shrink-fit sample is manufactured with a Ti-8Al-1Mo-1V alloy to introduce a multiaxial residual stress field in the disk of the sample. A set of strain and orientation pole figures are measured at various locations across the disk using synchrotron high-energy X-ray diffraction. Two approaches—the traditional sin 2Ψ method and the bi-scale optimization method—are taken to determine the stresses in the disk based on the measured strain and orientation pole figures, to explore the range of solutions that are possible for the stress field within the disk. While the stress components computed using the sin 2Ψ method and the bi-scalemore » optimization method have similar trends, their magnitudes are significantly different. Lastly, it is suspected that the local texture variation in the material is the cause of this discrepancy.« less

A Self-Alignment Algorithm for SINS Based on Gravitational Apparent Motion and Sensor Data Denoising

PubMed Central

Liu, Yiting; Xu, Xiaosu; Liu, Xixiang; Yao, Yiqing; Wu, Liang; Sun, Jin

2015-01-01

Initial alignment is always a key topic and difficult to achieve in an inertial navigation system (INS). In this paper a novel self-initial alignment algorithm is proposed using gravitational apparent motion vectors at three different moments and vector-operation. Simulation and analysis showed that this method easily suffers from the random noise contained in accelerometer measurements which are used to construct apparent motion directly. Aiming to resolve this problem, an online sensor data denoising method based on a Kalman filter is proposed and a novel reconstruction method for apparent motion is designed to avoid the collinearity among vectors participating in the alignment solution. Simulation, turntable tests and vehicle tests indicate that the proposed alignment algorithm can fulfill initial alignment of strapdown INS (SINS) under both static and swinging conditions. The accuracy can either reach or approach the theoretical values determined by sensor precision under static or swinging conditions. PMID:25923932

Amplitude of the Lidov-Kozai I and e oscillations in asteroid families

NASA Astrophysics Data System (ADS)

Vinogradova, T. A.

2017-07-01

Asteroid families were used to study secular perturbations induced by the Lidov-Kozai mechanism (LKM). The LKM represents coupled long-period oscillations of the inclination I and the eccentricity e. These oscillations depend on the argument of the perihelion ω and become substantial for high inclinations and large eccentricities. After excluding classical secular perturbations, the LKM oscillations of the elements became visible very clearly in the distributions of orbital elements (sin I, ω) and (e, ω). These oscillations can be approximated by the functions Asin Isin (2ω + 90°) and Aesin (2ω - 90°), respectively, and the amplitudes of the oscillations Asin I and Ae can be easily obtained by the least-squares method. By excluding the LKM oscillations, we can calculate the proper elements Ip and ep. Asteroid families that have different proper inclinations and eccentricities were used to study the amplitudes of the LKM I and e oscillations. As a result, it was found that the net amplitude A = √{A_{sin I}^2+A_e^2} increases with increasing Ip and ep and can be approximated by a power law of the product epsin Ip. If the amplitude A is known, the amplitudes of the e and I oscillations can be calculated as Ae = Acos α and Asin I = Asin α, where tan α = -e_p(1-sin ^2 i_p)/sin i_p(1-e_p^2). It follows that the relationship between the amplitudes is approximately described as Asin I/Ae ≈ ep/sin Ip.

Pinpoint Delivery of Molecules by Using Electron Beam Addressing Virtual Cathode Display.

PubMed

Hoshino, Takayuki; Yoshioka, Moto; Wagatsuma, Akira; Miyazako, Hiroki; Mabuchi, Kunihiko

2018-03-01

Electroporation, a physical transfection method to introduce genomic molecules in selective living cells, could be implemented by microelectrode devices. A local electric field generated by a finer electrode can induces cytomembrane poration in the electrode vicinity. To employ fine, high-speed scanning electrodes, we developed a fine virtual cathode pattern, which was generated on a cell adhesive surface of 100-nm-thick SiN membrane by inverted-electron beam lithography. The SiN membrane works as both a vacuum barrier and the display screen of the virtual cathode. The kinetic energy of the incident primary electrons to the SiN membrane was completely blocked, whereas negative charges and leaking electric current appeared on the surface of the dielectric SiN membrane within a region of 100 nm. Locally controlled transmembrane molecular delivery was demonstrated on adhered C2C12 myoblast cells in a culturing medium with fluorescent dye propidium iodide (PI). Increasing fluorescence of pre-diluted PI indicated local poration and transmembrane inflow at the virtual cathode position, as well as intracellular diffusion. The transmembrane inflows depended on beam duration time and acceleration voltage. At the post-molecular delivery, a slight decrease in intracellular PI fluorescence intensity indicates membrane recovery from the poration. Cell viability was confirmed by time-lapse cell imaging of post-exposure cell migration.

Maximum Correntropy Unscented Kalman Filter for Ballistic Missile Navigation System based on SINS/CNS Deeply Integrated Mode.

PubMed

Hou, Bowen; He, Zhangming; Li, Dong; Zhou, Haiyin; Wang, Jiongqi

2018-05-27

Strap-down inertial navigation system/celestial navigation system ( SINS/CNS) integrated navigation is a high precision navigation technique for ballistic missiles. The traditional navigation method has a divergence in the position error. A deeply integrated mode for SINS/CNS navigation system is proposed to improve the navigation accuracy of ballistic missile. The deeply integrated navigation principle is described and the observability of the navigation system is analyzed. The nonlinearity, as well as the large outliers and the Gaussian mixture noises, often exists during the actual navigation process, leading to the divergence phenomenon of the navigation filter. The new nonlinear Kalman filter on the basis of the maximum correntropy theory and unscented transformation, named the maximum correntropy unscented Kalman filter, is deduced, and the computational complexity is analyzed. The unscented transformation is used for restricting the nonlinearity of the system equation, and the maximum correntropy theory is used to deal with the non-Gaussian noises. Finally, numerical simulation illustrates the superiority of the proposed filter compared with the traditional unscented Kalman filter. The comparison results show that the large outliers and the influence of non-Gaussian noises for SINS/CNS deeply integrated navigation is significantly reduced through the proposed filter.

IN GRAMMAR'S FALL, WE SINNED ALL.

ERIC Educational Resources Information Center

TIBBETTS, A.M.

THROUGH THEIR LOSS OF FAITH IN TRADITIONAL GRAMMAR, MEN HAVE "SINNED" AND CONTRIBUTED SLIGHTLY BUT IMPORTANTLY TO THE CREATION OF AN AMORAL AND RELATIVISTIC SOCIETY. PROMPTED BY THE SIN OF INTELLECTUAL PRIDE, SOME LINGUISTS SEEM TO ASSUME THAT GRAMMATICAL PROBLEMS CAN BE SOLVED BY RATIOCINATION ALONE. IGNORANCE OF THE PAST--ANOTHER SIN--AND…

The time-resolved photoelectron spectrum of toluene using a perturbation theory approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Richings, Gareth W.; Worth, Graham A., E-mail: g.a.worth@bham.ac.uk

A theoretical study of the intra-molecular vibrational-energy redistribution of toluene using time-resolved photo-electron spectra calculated using nuclear quantum dynamics and a simple, two-mode model is presented. Calculations have been carried out using the multi-configuration time-dependent Hartree method, using three levels of approximation for the calculation of the spectra. The first is a full quantum dynamics simulation with a discretisation of the continuum wavefunction of the ejected electron, whilst the second uses first-order perturbation theory to calculate the wavefunction of the ion. Both methods rely on the explicit inclusion of both the pump and probe laser pulses. The third method includesmore » only the pump pulse and generates the photo-electron spectrum by projection of the pumped wavepacket onto the ion potential energy surface, followed by evaluation of the Fourier transform of the autocorrelation function of the subsequently propagated wavepacket. The calculations performed have been used to study the periodic population flow between the 6a and 10b16b modes in the S{sub 1} excited state, and compared to recent experimental data. We obtain results in excellent agreement with the experiment and note the efficiency of the perturbation method.« less

A calculation for radial expectation values of helium like actinide ions (Z=89-93)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ürer, G., E-mail: gurer@sakarya.edu.tr; Arslan, M., E-mail: murat.arslan4@ogr.sakarya.edu.tr; Balkaya, E., E-mail: eda.balkaya@ogr.sakarya.edu.tr

2016-03-25

Radial expectation values, , for helium like actinides (Z{sub Ac}=89, Z{sub Th}=90, Z{sub Pa}=91, Z{sub U}=92, and Z{sub Np}=93) are reported using the Multiconfiguration Hartree-Fock (MCHF) within the framework Breit-Pauli corrections. Atomic data as energy levels, wavelengths, weighted oscillator strengths, and transition probabilities for allowed and forbidden transitions need these calculations. The obtained results are compared available works.

SAP30L interacts with members of the Sin3A corepressor complex and targets Sin3A to the nucleolus

PubMed Central

Viiri, K. M.; Korkeamäki, H.; Kukkonen, M. K.; Nieminen, L. K.; Lindfors, K.; Peterson, P.; Mäki, M.; Kainulainen, H.; Lohi, O.

2006-01-01

Histone acetylation plays a key role in the regulation of gene expression. The chromatin structure and accessibility of genes to transcription factors is regulated by enzymes that acetylate and deacetylate histones. The Sin3A corepressor complex recruits histone deacetylases and in many cases represses transcription. Here, we report that SAP30L, a close homolog of Sin3-associated protein 30 (SAP30), interacts with several components of the Sin3A corepressor complex. We show that it binds to the PAH3/HID (Paired Amphipathic Helix 3/Histone deacetylase Interacting Domain) region of mouse Sin3A with residues 120–140 in the C-terminal part of the protein. We provide evidence that SAP30L induces transcriptional repression, possibly via recruitment of Sin3A and histone deacetylases. Finally, we characterize a functional nucleolar localization signal in SAP30L and show that SAP30L and SAP30 are able to target Sin3A to the nucleolus. PMID:16820529

Chromatin associated Sin3A is essential for male germ cell lineage in the mouse

PubMed Central

Pellegrino, Jessica; Castrillon, Diego H.; David, Gregory

2012-01-01

Spermatogenesis is a complex process that requires coordinated proliferation and differentiation of male germ cells. The molecular events that dictate this process are largely unknown, but are likely to involve highly regulated transcriptional control. In this study, we investigate the contribution of chromatin associated Sin3A in mouse germ cell lineage development. Genetic inactivation of Sin3A in the male germline leads to sterility that results from the early and penetrant apoptotic death observed in Sin3A-deleted germ cells, coincident with the reentry in mitosis. Sin3A-deleted testes exhibit a Sertoli-cell only phenotype, consistent with the absolute requirement for Sin3A in germ cells’ development and/or viability. Interestingly, transcripts analysis revealed that the expression program of Sertoli cells is altered upon inactivation of Sin3A in germ cells. These studies identified a central role for the mammalian Sin3-HDAC complex in the germ cell lineage, and point to an exquisite transcriptional crosstalk between germ cells and their niche to support fertility in mammals. PMID:22820070

Rapid Transfer Alignment of MEMS SINS Based on Adaptive Incremental Kalman Filter.

PubMed

Chu, Hairong; Sun, Tingting; Zhang, Baiqiang; Zhang, Hongwei; Chen, Yang

2017-01-14

In airborne MEMS SINS transfer alignment, the error of MEMS IMU is highly environment-dependent and the parameters of the system model are also uncertain, which may lead to large error and bad convergence of the Kalman filter. In order to solve this problem, an improved adaptive incremental Kalman filter (AIKF) algorithm is proposed. First, the model of SINS transfer alignment is defined based on the "Velocity and Attitude" matching method. Then the detailed algorithm progress of AIKF and its recurrence formulas are presented. The performance and calculation amount of AKF and AIKF are also compared. Finally, a simulation test is designed to verify the accuracy and the rapidity of the AIKF algorithm by comparing it with KF and AKF. The results show that the AIKF algorithm has better estimation accuracy and shorter convergence time, especially for the bias of the gyroscope and the accelerometer, which can meet the accuracy and rapidity requirement of transfer alignment.

Rapid Transfer Alignment of MEMS SINS Based on Adaptive Incremental Kalman Filter

PubMed Central

Chu, Hairong; Sun, Tingting; Zhang, Baiqiang; Zhang, Hongwei; Chen, Yang

2017-01-01

In airborne MEMS SINS transfer alignment, the error of MEMS IMU is highly environment-dependent and the parameters of the system model are also uncertain, which may lead to large error and bad convergence of the Kalman filter. In order to solve this problem, an improved adaptive incremental Kalman filter (AIKF) algorithm is proposed. First, the model of SINS transfer alignment is defined based on the “Velocity and Attitude” matching method. Then the detailed algorithm progress of AIKF and its recurrence formulas are presented. The performance and calculation amount of AKF and AIKF are also compared. Finally, a simulation test is designed to verify the accuracy and the rapidity of the AIKF algorithm by comparing it with KF and AKF. The results show that the AIKF algorithm has better estimation accuracy and shorter convergence time, especially for the bias of the gyroscope and the accelerometer, which can meet the accuracy and rapidity requirement of transfer alignment. PMID:28098829

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yin, Qingqiao; Xia, Yuanyu, E-mail: xiayuanyu.wh@gmail.com; Wang, Guan

As an early sign of diabetic cardiovascular disease, endothelial dysfunction may contribute to progressive diabetic nephropathy (DN). Endothelial hyperpermeability induced by hyperglycemia (HG) is a central pathogenesis for DN. Sinomenine (SIN) has strong anti-inflammatory and renal protective effects, following an unknown protective mechanism against HG-induced hyperpermeability. We herein explored the role of SIN in vitro in an HG-induced barrier dysfunction model in human renal glomerular endothelial cells (HRGECs). The cells were exposed to SIN and/or HG for 24 h, the permeability of which was significantly increased by HG. Moreover, junction protein occludin in the cell-cell junction area and its total expression inmore » HRGECs were significantly decreased by HG. However, the dysfunction of tight junction and hyperpermeability of HRGECs were significantly reversed by SIN. Furthermore, SIN prevented HG-increased reactive oxygen species (ROS) by activating nuclear factor-E2-related factor 2 (Nrf2). Interestingly, activation of RhoA/ROCK induced by HG was reversed by SIN or ROCK inhibitor. HG-induced hyperpermeability was prevented by SIN. High ROS level, tight junction dysfunction and RhoA/ROCK activation were significantly attenuated with knockdown of Nrf2. Mediated by activation of Nrf2, SIN managed to significantly prevent HG-disrupted renal endothelial barrier function by suppressing the RhoA/ROCK signaling pathway through reducing ROS. We successfully identified a novel pathway via which SIN exerted antioxidative and renal protective functions, and provided a molecular basis for potential SIN applications in treating DN vascular disorders.« less

Advanced ab initio relativistic calculations of transition probabilities for some O I and O III emission lines

NASA Astrophysics Data System (ADS)

Nguyen, T. V. B.; Chantler, C. T.; Lowe, J. A.; Grant, I. P.

2014-06-01

This work presents new ab initio relativistic calculations using the multiconfiguration Dirac-Hartree-Fock method of some O I and O III transition lines detected in B-type and Wolf-Rayet stars. Our results are the first able to be presented in both the length and velocity gauges, with excellent gauge convergence. Compared to previous experimental and theoretical uncertainties of up to 50 per cent, our accuracies appear to be in the range of 0.33-5.60 per cent, with gauge convergence up to 0.6 per cent. Similar impressive convergence of the calculated energies is also shown. Two sets of theoretical computations are compared with earlier tabulated measurements. Excellent agreement is obtained with one set of transitions but an interesting and consistent discrepancy exists between the current work and the prior literature, deserving of future experimental studies.

First determination of ground state electromagnetic moments of Fe 53

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, A. J.; Minamisono, K.; Rossi, D. M.

Here, the hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ= –0.65(1)μ N and Q=+35(15)e 2fm 2, respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental valuesmore » agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full fp shell model space, which support the soft nature of the 56Ni nucleus.« less

Strong field control of the interatomic Coulombic decay process in quantum dots

NASA Astrophysics Data System (ADS)

Haller, Anika; Chiang, Ying-Chih; Menger, Maximilian; Aziz, Emad F.; Bande, Annika

2017-01-01

In recent years the laser-induced interatomic Coulombic decay (ICD) process in paired quantum dots has been predicted (Bande, 2013). In this work we target the enhancement of ICD by scanning over a range of strong-field laser intensities. The GaAs quantum dots are modeled by a one-dimensional double-well potential in which simulations are done with the space-resolved multi-configuration time-dependent Hartree method including antisymmetrization to account for the fermions. As a novelty a complementary state-resolved ansatz is developed to consolidate the interpretation of transient state populations, widths obtained for the ICD and the competing direct ionization channel, and Fano peak profiles in the photoelectron spectra. The major results are that multi-photon processes are unimportant even for the strongest fields. Further, below- π to π pulses display the highest ICD efficiency while the direct ionization becomes less dominant.

Vibrational treatment of the formic acid double minimum case in valence coordinates

NASA Astrophysics Data System (ADS)

Richter, Falk; Carbonnière, P.

2018-02-01

One single full dimensional valence coordinate HCOOH ground state potential energy surface accurate for both cis and trans conformers for all levels up to 6000 cm-1 relative to trans zero point energy has been generated at CCSD(T)-F12a/aug-cc-pVTZ level. The fundamentals and a set of eigenfunctions complete up to about 3120 and 2660 cm-1 for trans- and cis-HCOOH, respectively, have been calculated and assigned using the improved relaxation method of the Heidelberg multi-configuration time-dependent Hartree package and an exact expression for the kinetic energy in valence coordinates generated by the TANA program. The calculated trans fundamental transition frequencies agree with experiment to within 5 cm-1. A few reassignments are suggested. Our results discard any cis trans delocalization effects for vibrational eigenfunctions up to 3640 cm-1 relative to trans zero point energy.

First determination of ground state electromagnetic moments of Fe 53

DOE PAGES

Miller, A. J.; Minamisono, K.; Rossi, D. M.; ...

2017-11-16

Here, the hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ= –0.65(1)μ N and Q=+35(15)e 2fm 2, respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental valuesmore » agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full fp shell model space, which support the soft nature of the 56Ni nucleus.« less

Normal Auger spectra of iodine in gas phase alkali iodide molecules

NASA Astrophysics Data System (ADS)

Hu, Zhengfa; Caló, Antonio; Kukk, Edwin; Aksela, Helena; Aksela, Seppo

2005-06-01

Molecular normal Auger electron spectra following the iodine 4d ionization in gas-phase alkali iodides were investigated both experimentally and theoretically. The Auger electron spectra for LiI, NaI and KI were recorded using electron impact, and for RbI by using photo-excitation. These Auger spectra were analyzed in detail and compared to the referenced normal Auger spectra of HI [L. Karlsson, S. Svensson, P. Baltzer, M. Carlsson-Göthe, M.P. Keane, A. Naves de Brito, N. Correia, B. Wannberg, J. Phys. B 22 (1989) 3001]. An energy shift toward higher kinetic energy and a narrowing in linewidth are observed in the Auger spectra series revealing the effect of the changing environment from covalently bonded HI to ionic alkali iodide compounds. The experimental results are also compared with the theoretical ab initio calculations and with the Auger spectra of I -, computed with the multiconfiguration Hartree-Fock (MCHF) method.

A new Gaussian MCTDH program: Implementation and validation on the levels of the water and glycine molecules

NASA Astrophysics Data System (ADS)

Skouteris, D.; Barone, V.

2014-06-01

We report the main features of a new general implementation of the Gaussian Multi-Configuration Time-Dependent Hartree model. The code allows effective computations of time-dependent phenomena, including calculation of vibronic spectra (in one or more electronic states), relative state populations, etc. Moreover, by expressing the Dirac-Frenkel variational principle in terms of an effective Hamiltonian, we are able to provide a new reliable estimate of the representation error. After validating the code on simple one-dimensional systems, we analyze the harmonic and anharmonic vibrational spectra of water and glycine showing that reliable and converged energy levels can be obtained with reasonable computing resources. The data obtained on water and glycine are compared with results of previous calculations using the vibrational second-order perturbation theory method. Additional features and perspectives are also shortly discussed.

Surface hopping investigation of the relaxation dynamics in radical cations

DOE PAGES

Assmann, Mariana; Weinacht, Thomas; Matsika, Spiridoula

2016-01-19

Ionization processes can lead to the formation of radical cations with population in several ionic states. In this study, we examine the dynamics of three radical cations starting from an excited ionic state using trajectory surface hopping dynamics in combination with multiconfigurational electronic structure methods. The efficiency of relaxation to the ground state is examined in an effort to understand better whether fragmentation of cations is likely to occur directly on excited states or after relaxation to the ground state. The results on cyclohexadiene, hexatriene, and uracil indicate that relaxation to the ground ionic state is very fast in thesemore » systems, while fragmentation before relaxation is rare. Ultrafast relaxation is facilitated by the close proximity of electronic states and the presence of two- and three-state conical intersections. Furthermore, examining the properties of the systems in the Franck-Condon region can give some insight into the subsequent dynamics.« less

Expression of the SIN3 homologue from banana, MaSIN3, suppresses ABA responses globally during plant growth in Arabidopsis.

PubMed

Luxmi, Raj; Garg, Rashmi; Srivastava, Sudhakar; Sane, Aniruddha P

2017-11-01

The SIN3 family of co-repressors is a family of highly conserved eukaryotic repressor proteins that regulates diverse functions in yeasts and animals but remains largely uncharacterized functionally even in plants like Arabidopsis. The sole SIN3 homologue in banana, MaSIN3, was identified as a 1408 amino acids, nuclear localized protein conserved to other SIN3s in the PAH, HID and HCR domains. Interestingly, MaSIN3 over-expression in Arabidopsis mimics a state of reduced ABA responses throughout plant development affecting growth processes such as germination, root growth, stomatal closure and water loss, flowering and senescence. The reduction in ABA responses is not due to reduced ABA levels but due to suppression of expression of several transcription factors mediating ABA responses. Transcript levels of negative regulators of germination (ABI3, ABI5, PIL5, RGL2 and RGL3) are reduced post-imbibition while those responsible for GA biosynthesis are up-regulated in transgenic MaSIN3 over-expressers. ABA-associated transcription factors are also down-regulated in response to ABA treatment. The HDAC inhibitors, SAHA and sodium butyrate, in combination with ABA differentially suppress germination in control and transgenic lines suggesting the recruitment by MaSIN3 of HDACs involved in suppression of ABA responses in different processes. The studies provide an insight into the ability of MaSIN3 to specifically affect a subset of developmental processes governed largely by ABA. Copyright © 2017 Elsevier B.V. All rights reserved.

Sinomenine alleviates high glucose-induced renal glomerular endothelial hyperpermeability by inhibiting the activation of RhoA/ROCK signaling pathway.

PubMed

Yin, Qingqiao; Xia, Yuanyu; Wang, Guan

2016-09-02

As an early sign of diabetic cardiovascular disease, endothelial dysfunction may contribute to progressive diabetic nephropathy (DN). Endothelial hyperpermeability induced by hyperglycemia (HG) is a central pathogenesis for DN. Sinomenine (SIN) has strong anti-inflammatory and renal protective effects, following an unknown protective mechanism against HG-induced hyperpermeability. We herein explored the role of SIN in vitro in an HG-induced barrier dysfunction model in human renal glomerular endothelial cells (HRGECs). The cells were exposed to SIN and/or HG for 24 h, the permeability of which was significantly increased by HG. Moreover, junction protein occludin in the cell-cell junction area and its total expression in HRGECs were significantly decreased by HG. However, the dysfunction of tight junction and hyperpermeability of HRGECs were significantly reversed by SIN. Furthermore, SIN prevented HG-increased reactive oxygen species (ROS) by activating nuclear factor-E2-related factor 2 (Nrf2). Interestingly, activation of RhoA/ROCK induced by HG was reversed by SIN or ROCK inhibitor. HG-induced hyperpermeability was prevented by SIN. High ROS level, tight junction dysfunction and RhoA/ROCK activation were significantly attenuated with knockdown of Nrf2. Mediated by activation of Nrf2, SIN managed to significantly prevent HG-disrupted renal endothelial barrier function by suppressing the RhoA/ROCK signaling pathway through reducing ROS. We successfully identified a novel pathway via which SIN exerted antioxidative and renal protective functions, and provided a molecular basis for potential SIN applications in treating DN vascular disorders. Copyright © 2016 Elsevier Inc. All rights reserved.

Bistability and Biofilm Formation in Bacillus subtilis

PubMed Central

Chai, Yunrong; Chu, Frances; Kolter, Roberto; Losick, Richard

2008-01-01

Summary Biofilms of Bacillus subtilis consist of long chains of cells that are held together in bundles by an extracellular matrix of exopolysaccharide and the protein TasA. The exopolysaccharide is produced by enzymes encoded by the epsA-O operon and the gene encoding TasA is located in the yqxM-sipW-tasA operon. Both operons are under the control of the repressor SinR. Derepression is mediated by the antirepressor SinI, which binds to SinR with a 1:1 stoichiometry. Paradoxically, in medium promoting derepression of the matrix operons, the overall concentration of SinR in the culture greatly exceeded that of SinI. We show that under biofilm-promoting conditions sinI, which is under the control of the response regulator Spo0A, was expressed only in a small subpopulation of cells, whereas sinR was expressed in almost all cells. Activation of Spo0A is known to be subject to a bistable switch, and we infer that SinI reaches levels sufficient to trigger matrix production only in the subpopulation of cells in which Spo0A is active. Additionally, evidence suggests that sinI is expressed at intermediate, but not low or high, levels of Spo0A activity, which may explain why certain nutritional conditions are more effective in promoting biofilm formation than others. PMID:18047568

Senescence-associated SIN3B promotes inflammation and pancreatic cancer progression

PubMed Central

Rielland, Maïté; Cantor, David J.; Graveline, Richard; Hajdu, Cristina; Mara, Lisa; de Diego Diaz, Beatriz; Miller, George; David, Gregory

2014-01-01

Pancreatic ductal adenocarcinoma (PDAC) is strikingly resistant to conventional therapeutic approaches. We previously demonstrated that the histone deacetylase–associated protein SIN3B is essential for oncogene-induced senescence in cultured cells. Here, using a mouse model of pancreatic cancer, we have demonstrated that SIN3B is required for activated KRAS-induced senescence in vivo. Surprisingly, impaired senescence as the result of genetic inactivation of Sin3B was associated with delayed PDAC progression and correlated with an impaired inflammatory response. In murine and human pancreatic cells and tissues, levels of SIN3B correlated with KRAS-induced production of IL-1α. Furthermore, evaluation of human pancreatic tissue and cancer cells revealed that Sin3B was decreased in control and PDAC samples, compared with samples from patients with pancreatic inflammation. These results indicate that senescence-associated inflammation positively correlates with PDAC progression and suggest that SIN3B has potential as a therapeutic target for inhibiting inflammation-driven tumorigenesis. PMID:24691445

Reciprocity in Vector Acoustics

DTIC Science & Technology

2017-03-01

and a phase function that accounts for grid spacing, ψ̂m(kz) = −2 j √ jR0 2πk sin(kz zs) * , 1 − k2z k2 + - 1 4 e j kz dz 2 , (A.4) where the...Equation (A.4) becomes ψ̂v (kz) = −2 j √ jR0 2πk [ j Az sin(kz[zs + ∆z]) − j Az sin(kz[zs − ∆z]) ] * , 1 − k2z k2 + - 1 4 e j kz dz 2 (A.7) When this...sin(kz zs) + A3 sin(kz[zs + 2∆z]) +A4 sin(kz[zs + 4∆z]) ] * , 1 − k2z k2 + - 1 4 e j kz dz 2 . With this starter field, MMPE outputs pressure, radial

Development and evaluation of the British English coordinate response measure speech-in-noise test as an occupational hearing assessment tool.

PubMed

Semeraro, Hannah D; Rowan, Daniel; van Besouw, Rachel M; Allsopp, Adrian A

2017-10-01

The studies described in this article outline the design and development of a British English version of the coordinate response measure (CRM) speech-in-noise (SiN) test. Our interest in the CRM is as a SiN test with high face validity for occupational auditory fitness for duty (AFFD) assessment. Study 1 used the method of constant stimuli to measure and adjust the psychometric functions of each target word, producing a speech corpus with equal intelligibility. After ensuring all the target words had similar intelligibility, for Studies 2 and 3, the CRM was presented in an adaptive procedure in stationary speech-spectrum noise to measure speech reception thresholds and evaluate the test-retest reliability of the CRM SiN test. Studies 1 (n = 20) and 2 (n = 30) were completed by normal-hearing civilians. Study 3 (n = 22) was completed by hearing impaired military personnel. The results display good test-retest reliability (95% confidence interval (CI) < 2.1 dB) and concurrent validity when compared to the triple-digit test (r ≤ 0.65), and the CRM is sensitive to hearing impairment. The British English CRM using stationary speech-spectrum noise is a "ready to use" SiN test, suitable for investigation as an AFFD assessment tool for military personnel.

DFT and ab initio study of the unimolecular decomposition of the lowest singlet and triplet states of nitromethane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Manaa, M.R.; Fried, L.E.

1998-11-26

The fully optimized potential energy curves for the unimolecular decomposition of the lowest singlet and triplet states of nitromethane through the C-NO{sub 2} bond dissociation pathway are calculated using various DFT and high-level ab initio electronic structure methods. The authors perform gradient corrected density functional theory (DFT) and multiconfiguration self-consistent field (MCSCF) to conclusively demonstrate that the triplet state of nitromethane is bound. The adiabatic curve of this state exhibits a 33 kcal/mol energy barrier as determined at the MCSCF level. DFT methods locate this barrier at a shorter C-N bond distance with 12--16 kcal/mol lower energy than does MCSCF.more » In addition to MCSCF and DFT, quadratic configuration interactions with single and double substitutions (QCISD) calculations are also performed for the singlet curve. The potential energy profiles of this state predicted by FT methods based on Becke`s 1988 exchange functional differ by as much as 17 kcal/mol from the predictions of MCSCF and QCISD in the vicinity of the equilibrium structure. The computational methods predict bond dissociation energies 5--9 kcal/mol lower than the experimental value. DFT techniques based on Becke`s 3-parameter exchange functional show the best overall agreement with the higher level methods.« less

Administration of SIN-1 induces guinea pig airway hyperresponsiveness through inactivation of airway neutral endopeptidase.

PubMed

Kanazawa, H; Hirata, K; Yoshikawa, J

1999-12-01

Peroxynitrite plays an important role in the pathogenesis of airway inflammation. We have already found that peroxynitrite may contribute to decreased beta(2)-adrenoceptor responses in airway smooth muscle. However, it is not known whether peroxynitrite can alter neutral endopeptidase (EC 3.4.24.11; NEP) activity in the airways. This study was designed to determine whether peroxynitrite induces airway hyperresponsiveness to substance P (SP) and endothelin-1 (ET-1) through the inactivation of airway NEP. We examined whether the administration of S-morpholinosydnonimine (SIN-1), a compound that releases peroxynitrite, increased bronchoconstrictor responses to SP and ET-1 in anesthetized guinea pigs. In addition, we assayed NEP activity in the airways of SIN-1-exposed guinea pigs. Though SIN-1 (10(-7) M) alone had no effect on pulmonary resistance, pretreatment with SIN-1 significantly enhanced SP- and ET-1-induced bronchoconstriction. Pretreatment with phosphoramidon, an NEP inhibitor, also enhanced SP- and ET-1-induced bronchoconstriction. However, simultaneous administration of phosphoramidon and SIN-1 had no additive effect on SP- and ET-1-induced bronchoconstriction. Peroxynitrite formation by SIN-1 was completely inhibited by N-acetylcysteine (NAC) and glutathione (GSH) in vitro, and pretreatment with NAC and GSH significantly reversed the potentiation by SIN-1 of SP-induced bronchoconstriction. In addition, the NEP activity of the trachea after SIN-1 exposure was significantly reduced compared to the level in control guinea pigs (solvent for SIN-1: 30.0+/-4.2 fmol.min(-1).mg tissue(-1); 10(-7) M SIN-1; 15.5+/-4.5 fmol.min(-1).mg tissue(-1), p<0.05). These findings suggest that peroxynitrite induces airway hyperresponsiveness to SP and ET-1 through the inactivation of airway NEP, and that peroxynitrite is an important mediator of the alterations in airway functions.

Measurement of sin2θw and ϱ in deep inelastic neutrino-nucleon scattering

NASA Astrophysics Data System (ADS)

Reutens, P. G.; Merritt, F. S.; Macfarlane, D. B.; Messner, R. L.; Novikoff, D. B.; Purohit, M. V.; Blair, R. E.; Sciulli, F. J.; Shaevitz, M. H.; Fisk, H. E.; Fukushima, Y.; Jin, B. N.; Kondo, T.; Rapidis, P. A.; Yovanovitch, D. D.; Bodek, A.; Coleman, R. N.; Marsh, W. L.; Fackler, O. D.; Jenkins, K. A.

1985-03-01

We describe a high statistics measurement from deep inelastic neutrino-nucleon scattering of the electroweak parameters ϱ and sin2θw, performed in the Fermilab narrow-band neutrino beam. Our measurement uses a radius-dependent cut in y = EH/Ev which reduces the systematic error in sin2θw, and incorporates electromagnetic and electroweak radiative corrections. In a renormalization scheme where sin2θw ≡ 1-m2W/m2Z, a value of sin2θw = 0.242+/-0.011+/-0.005 is obtained fixing ϱ = 1. If both sin2θw and ϱ are allowed to vary in a fit to our data, we measure ϱ = 0.991 +/- 0.025 +/- 0.009. Present address: IBM Thomas J. Watson Research Center, PO Box 218, Yorktown Heights, NY 10598, USA.

Multiple histone deacetylases are recruited by corepressor Sin3 and contribute to gene repression mediated by Opi1 regulator of phospholipid biosynthesis in the yeast Saccharomyces cerevisiae.

PubMed

Grigat, Mathias; Jäschke, Yvonne; Kliewe, Felix; Pfeifer, Matthias; Walz, Susanne; Schüller, Hans-Joachim

2012-06-01

Yeast genes of phospholipid biosynthesis are negatively regulated by repressor protein Opi1 when precursor molecules inositol and choline (IC) are available. Opi1-triggered gene repression is mediated by recruitment of the Sin3 corepressor complex. In this study, we systematically investigated the regulatory contribution of subunits of Sin3 complexes and identified Pho23 as important for IC-dependent gene repression. Two non-overlapping regions within Pho23 mediate its direct interaction with Sin3. Previous work has shown that Sin3 recruits the histone deacetylase (HDAC) Rpd3 to execute gene repression. While deletion of SIN3 strongly alleviates gene repression by IC, an rpd3 null mutant shows almost normal regulation. We thus hypothesized that various HDACs may contribute to Sin3-mediated repression of IC-regulated genes. Indeed, a triple mutant lacking HDACs, Rpd3, Hda1 and Hos1, could phenocopy a sin3 single mutant. We show that these proteins are able to contact Sin3 in vitro and in vivo and mapped three distinct HDAC interaction domains, designated HID1, HID2 and HID3. HID3, which is identical to the previously described structural motif PAH4 (paired amphipathic helix), can bind all HDACs tested. Chromatin immunoprecipitation studies finally confirmed that Hda1 and Hos1 are recruited to promoters of phospholipid biosynthetic genes INO1 and CHO2.

A quantum dynamics study of the benzopyran ring opening guided by laser pulses

NASA Astrophysics Data System (ADS)

Saab, Mohamad; Doriol, Loïc Joubert; Lasorne, Benjamin; Guérin, Stéphane; Gatti, Fabien

2014-10-01

The ring-opening photoisomerization of benzopyran, which occurs via a photochemical route involving a conical intersection, has been studied with quantum dynamics calculations using the multi-configuration time-dependent Hartree method (MCTDH). We introduce a mechanistic strategy to control the conversion of benzopyran to merocyanine with laser pulses. We use a six-dimensional model developed in a previous work for the potential energy surfaces (PES) based on an extension of the vibronic-coupling Hamiltonian model (diabatization method by ansatz), which depends on the most active degrees of freedom. The main objective of these quantum dynamics simulations is to provide a set of strategies that could help experimentalists to control the photoreactivity vs. photostability ratio (selectivity). In this work we present: (i) a pump-dump technique used to control the photostability, (ii) a two-step strategy to enhance the reactivity of the system: first, a pure vibrational excitation in the electronic ground state that prepares the system and, second, an ultraviolet excitation that brings the system to the first adiabatic electronic state; (iii) finally the effect of a non-resonant pulse (Stark effect) on the dynamics.

Correlation, Breit and Quantum Electrodynamics effects on energy level and transition properties of W54+ ion

NASA Astrophysics Data System (ADS)

Ding, Xiaobin; Sun, Rui; Koike, Fumihiro; Kato, Daiji; Murakami, Izumi; Sakaue, Hiroyuki A.; Dong, Chenzhong

2017-03-01

The electron correlation effects and Breit interaction as well as Quantum Electro-Dynamics (QED) effects were expected to have important contribution to the energy level and transition properties of heavy highly charged ions. The ground states [Ne]3s23p63d2 and first excited states [Ne]3s23p53d3 of W54+ ion have been studied by using Multi-Configuration Dirac-Fock method with the implementation of Grasp2K package. A restricted active space method was employed to investigate the correlation contribution from different models. The Breit interaction and QED effects were taken into account in the relativistic configuration interaction calculation with the converged wavefunction. It is found that the correlation contribution from 3s and 3p orbital have important contribution to the energy level, transition wavelength and probability of the ground and the first excited state of W54+ ion. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

Influence of dense plasma on the energy levels and transition properties in highly charged ions

NASA Astrophysics Data System (ADS)

Chen, Zhan-Bin; Hu, Hong-Wei; Ma, Kun; Liu, Xiao-Bin; Guo, Xue-Ling; Li, Shuang; Zhu, Bo-Hong; Huang, Lian; Wang, Kai

2018-03-01

The studies of the influence of plasma environments on the level structures and transition properties for highly charged ions are presented. For the relativistic treatment, we implemented the multiconfiguration Dirac-Fock method incorporating the ion sphere (IS) model potential, in which the plasma screening is taken into account as a modified interaction potential between the electron and the nucleus. For the nonrelativistic treatment, analytical solutions of the Schrödinger equation with two types of the IS screened potential are proposed. The Ritz variation method is used with hydrogenic wave function as a trial wave function that contains two unknown variational parameters. Bound energies are derived from an energy equation, and the variational parameters are obtained from the minimisation condition of the expectation value of the energy. Numerical results for hydrogen-like ions in dense plasmas are presented as examples. A detailed analysis of the influence of relativistic effects on the energy levels and transition properties is also reported. Our results are compared with available results in the literature showing a good quantitative agreement.

Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Escudero, Daniel, E-mail: escudero@kofo.mpg.de, E-mail: thiel@kofo.mpg.de; Thiel, Walter, E-mail: escudero@kofo.mpg.de, E-mail: thiel@kofo.mpg.de

2014-05-21

We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes. The DFT/MRCI results are compared to published reference data from reliable high-level multi-configurational ab initio studies. The assessment covers the relative energies of different ground-state minima of the highly correlated CrF{sub 6} complex, the singlet and triplet electronically excited states of seven typical TM complexes (MnO{sub 4}{sup −}, Cr(CO){sub 6}, [Fe(CN){sub 6}]{sup 4−}, four larger Fe and Ru complexes), and the corresponding electronic spectra (vertical excitation energies and oscillator strengths). It includes comparisons withmore » results from different flavors of time-dependent DFT (TD-DFT) calculations using pure, hybrid, and long-range corrected functionals. The DFT/MRCI method is found to be superior to the tested TD-DFT approaches and is thus recommended for exploring the excited-state properties of TM complexes.« less

Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces.

PubMed

Richings, Gareth W; Habershon, Scott

2017-09-12

We describe a method for performing nuclear quantum dynamics calculations using standard, grid-based algorithms, including the multiconfiguration time-dependent Hartree (MCTDH) method, where the potential energy surface (PES) is calculated "on-the-fly". The method of Gaussian process regression (GPR) is used to construct a global representation of the PES using values of the energy at points distributed in molecular configuration space during the course of the wavepacket propagation. We demonstrate this direct dynamics approach for both an analytical PES function describing 3-dimensional proton transfer dynamics in malonaldehyde and for 2- and 6-dimensional quantum dynamics simulations of proton transfer in salicylaldimine. In the case of salicylaldimine we also perform calculations in which the PES is constructed using Hartree-Fock calculations through an interface to an ab initio electronic structure code. In all cases, the results of the quantum dynamics simulations are in excellent agreement with previous simulations of both systems yet do not require prior fitting of a PES at any stage. Our approach (implemented in a development version of the Quantics package) opens a route to performing accurate quantum dynamics simulations via wave function propagation of many-dimensional molecular systems in a direct and efficient manner.

Application of relativistic distorted-wave method to electron-impact excitation of highly charged Fe XXIV ion embedded in weakly coupled plasmas

NASA Astrophysics Data System (ADS)

Chen, Zhanbin

2018-05-01

The process of excitation of highly charged Fe XXIV ion embedded in weakly coupled plasmas by electron impact is studied, together with the subsequent radiative decay. For the target structure, the calculation is performed using the multiconfiguration Dirac-Hartree-Fock method incorporating the Debye-Hückel potential for the electron-nucleus interaction. Fine-structure levels of the 1s22p and 1s2s2p configurations and the transition properties among these levels are presented over a wide range of screening parameters. For the collision dynamics, the distorted-wave method in the relativistic frame is adopted to include the effect of plasma background, in which the interparticle interactions in the system are described by screened interactions of the Debye-Hückel type. The continuum wave function of the projectile electron is obtained by solving the modified Dirac equations. The influence of plasma strength on the cross section, the linear polarization, and the angular distribution of x-ray photon emission are investigated in detail. Comparison of the present results with experimental data and other theoretical predictions, when available, is made.

In-flight alignment using H ∞ filter for strapdown INS on aircraft.

PubMed

Pei, Fu-Jun; Liu, Xuan; Zhu, Li

2014-01-01

In-flight alignment is an effective way to improve the accuracy and speed of initial alignment for strapdown inertial navigation system (INS). During the aircraft flight, strapdown INS alignment was disturbed by lineal and angular movements of the aircraft. To deal with the disturbances in dynamic initial alignment, a novel alignment method for SINS is investigated in this paper. In this method, an initial alignment error model of SINS in the inertial frame is established. The observability of the system is discussed by piece-wise constant system (PWCS) theory and observable degree is computed by the singular value decomposition (SVD) theory. It is demonstrated that the system is completely observable, and all the system state parameters can be estimated by optimal filter. Then a H ∞ filter was designed to resolve the uncertainty of measurement noise. The simulation results demonstrate that the proposed algorithm can reach a better accuracy under the dynamic disturbance condition.

"... As we forgive those who trespass against us...": theological reflections on sin and guilt in the hospital environment.

PubMed

Schmidt, Kurt W

2005-08-01

In general parlance the term sin has lost its existential meaning. Originally a Jewish-Christian term within a purely religious context, referring to a wrongdoing with regard to God, sin has slowly become reduced to guilt in the course of the secularization process. Guilt refers to a wrongdoing, especially with regard to fellow human beings. It also refers to errors of judgement with what can be tragic consequences. These errors can occur whenever human beings are called upon to act, including the hospital environment. A Christian hospital has to address the issue of how to deal not only with guilt-ridden misdemeanors, but also with wrongdoing unto God, which overshadows every instance of guilt-ridden human behavior. Here, as in every parish, the Church Service is the place to acknowledge sin, confess sin, and forgive sin, beyond the boundaries of the parish itself.

Sin1, a Mutation Affecting Female Fertility in Arabidopsis, Interacts with Mod1, Its Recessive Modifier

PubMed Central

Lang, J. D.; Ray, S.; Ray, A.

1994-01-01

In Arabidopsis thaliana, a mutation in the SIN1 gene causes aberrant ovule development and female-specific sterility. The effect of the sin1 mutation is polymorphic and pleiotropic in different genetic backgrounds. The polymorphism concerns morphology of the mutant ovules. The pleiotropism involves internodal distance and inflorescence initiation time. The particular ovule phenotype and the length of internodes are dependent on an interaction of sin1 with a second recessive gene, which we term mod1. The recessive mod1 allele in a homozygous sin1 mutant plant reduces internode length and ovule integument size. The mutation sin1, but not mod1, has a demonstrable effect on ovule morphology when acting idependently. In our crosses mod1 was inseparably linked to the well known mutation erecta that is known to cause a reduction in internode and pedicel lengths. PMID:7982564

THE POSTERIOR DISTRIBUTION OF sin(i) VALUES FOR EXOPLANETS WITH M{sub T} sin(i) DETERMINED FROM RADIAL VELOCITY DATA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, Shirley; Turner, Edwin L., E-mail: cwho@lbl.gov

2011-09-20

Radial velocity (RV) observations of an exoplanet system giving a value of M{sub T} sin(i) condition (i.e., give information about) not only the planet's true mass M{sub T} but also the value of sin(i) for that system (where i is the orbital inclination angle). Thus, the value of sin(i) for a system with any particular observed value of M{sub T} sin(i) cannot be assumed to be drawn randomly from a distribution corresponding to an isotropic i distribution, i.e., the presumptive prior distribution. Rather, the posterior distribution from which it is drawn depends on the intrinsic distribution of M{sub T} formore » the exoplanet population being studied. We give a simple Bayesian derivation of this relationship and apply it to several 'toy models' for the intrinsic distribution of M{sub T} , on which we have significant information from available RV data in some mass ranges but little or none in others. The results show that the effect can be an important one. For example, even for simple power-law distributions of M{sub T} , the median value of sin(i) in an observed RV sample can vary between 0.860 and 0.023 (as compared to the 0.866 value for an isotropic i distribution) for indices of the power law in the range between -2 and +1, respectively. Over the same range of indices, the 95% confidence interval on M{sub T} varies from 1.0001-2.405 ({alpha} = -2) to 1.13-94.34 ({alpha} = +2) times larger than M{sub T} sin(i) due to sin(i) uncertainty alone. More complex, but still simple and plausible, distributions of M{sub T} yield more complicated and somewhat unintuitive posterior sin(i) distributions. In particular, if the M{sub T} distribution contains any characteristic mass scale M{sub c} , the posterior sin(i) distribution will depend on the ratio of M{sub T} sin(i) to M{sub c} , often in a non-trivial way. Our qualitative conclusion is that RV studies of exoplanets, both individual objects and statistical samples, should regard the sin(i) factor as more than a 'numerical constant of order unity' with simple and well-understood statistical properties. We argue that reports of M{sub T} sin(i) determinations should be accompanied by a statement of the corresponding confidence bounds on M{sub T} at, say, the 95% level based on an explicitly stated assumed form of the true M{sub T} distribution in order to reflect more accurately the mass uncertainties associated with RV studies.« less

Development of a test battery for evaluating speech perception in complex listening environments.

PubMed

Brungart, Douglas S; Sheffield, Benjamin M; Kubli, Lina R

2014-08-01

In the real world, spoken communication occurs in complex environments that involve audiovisual speech cues, spatially separated sound sources, reverberant listening spaces, and other complicating factors that influence speech understanding. However, most clinical tools for assessing speech perception are based on simplified listening environments that do not reflect the complexities of real-world listening. In this study, speech materials from the QuickSIN speech-in-noise test by Killion, Niquette, Gudmundsen, Revit, and Banerjee [J. Acoust. Soc. Am. 116, 2395-2405 (2004)] were modified to simulate eight listening conditions spanning the range of auditory environments listeners encounter in everyday life. The standard QuickSIN test method was used to estimate 50% speech reception thresholds (SRT50) in each condition. A method of adjustment procedure was also used to obtain subjective estimates of the lowest signal-to-noise ratio (SNR) where the listeners were able to understand 100% of the speech (SRT100) and the highest SNR where they could detect the speech but could not understand any of the words (SRT0). The results show that the modified materials maintained most of the efficiency of the QuickSIN test procedure while capturing performance differences across listening conditions comparable to those reported in previous studies that have examined the effects of audiovisual cues, binaural cues, room reverberation, and time compression on the intelligibility of speech.

Lifetimes of 3s3p2 J=12,52 levels in Au66+ and Br22+

NASA Astrophysics Data System (ADS)

Beck, Donald R.; Norquist, Peggy L.

2000-04-01

Relativistic configuration-interaction length and velocity lifetimes have been obtained for 3s3p2 J=1/2, 5/2 levels in Au66+ and Br22+. Results from the two gauges agree well, and we have moderately improved earlier multiconfigurational Dirac-Fock results, as compared to experiment. However, there remains a discrepancy for the Au66+ J=5/2 lifetime, which may be due to satellite spectra associated with 5g and other spectator electrons.

Continuous opacity from Ne^-

NASA Astrophysics Data System (ADS)

John, T. L.

1996-04-01

Free-free absorption coefficients of the negative neon ion are calculated by the phase-shift approximation based on multiconfiguration Hartree-Fock continuum wave functions. These wave functions accurately account for electron-neon correlation and polarization, and yield scattering cross-sections in excellent agreement with the latest experimental values. The coefficients are expected to give the best current estimates of Ne^- continuous absorption. We find that Ne^- makes only a small contribution (less than 0.3 per cent) to stellar opacities, including hydrogen-deficient stars with enhanced Ne abundances.

Photoionization of calcium

NASA Astrophysics Data System (ADS)

Deshmukh, Pranawa C.; Johnson, W. R.

1983-01-01

A study of the photoionization of calcium in the relativistic random-phase approximation is reported. Predictions of photoionization cross sections, angular distribution asymmetry parameters, and spin-polarization parameters for the 4s, 3p, and 3s subshells are made with emphasis on the energy region above the 3p32 threshold where multiconfigurational effects are not expected to be very important. Autoionization resonances below the 3s threshold and between the 3p32 and 3p12 thresholds are analyzed using the relativistic multichannel quantum-defect theory.

TaC-coated graphite prepared via a wet ceramic process: Application to CVD susceptors for epitaxial growth of wide-bandgap semiconductors

NASA Astrophysics Data System (ADS)

Nakamura, Daisuke; Kimura, Taishi; Narita, Tetsuo; Suzumura, Akitoshi; Kimoto, Tsunenobu; Nakashima, Kenji

2017-11-01

A novel sintered tantalum carbide coating (SinTaC) prepared via a wet ceramic process is proposed as an approach to reducing the production cost and improving the crystal quality of bulk-grown crystals and epitaxially grown films of wide-bandgap semiconductors. Here, we verify the applicability of the SinTaC components as susceptors for chemical vapor deposition (CVD)-SiC and metal-organic chemical vapor deposition (MOCVD)-GaN epitaxial growth in terms of impurity incorporation from the SinTaC layers and also clarify the surface-roughness controllability of SinTaC layers and its advantage in CVD applications. The residual impurity elements in the SinTaC layers were confirmed to not severely incorporate into the CVD-SiC and MOCVD-GaN epilayers grown using the SinTaC susceptors. The quality of the epilayers was also confirmed to be equivalent to that of epilayers grown using conventional susceptors. Furthermore, the surface roughness of the SinTaC components was controllable over a wide range of average roughness (0.4 ≤ Ra ≤ 5 μm) and maximum height roughness (3 ≤ Rz ≤ 36 μm) through simple additional surface treatment procedures, and the surface-roughened SinTaC susceptor fabricated using these procedures was predicted to effectively reduce thermal stress on epi-wafers. These results confirm that SinTaC susceptors are applicable to epitaxial growth processes and are advantageous over conventional susceptor materials for reducing the epi-cost and improving the quality of epi-wafers.

48 CFR 538.7001 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-10-01

... used in this subpart, means Schedule 70 information technology contracts, and Consolidated Products and Services Schedule contracts containing information technology SINs. The Consolidated Products and Services... Purchasing. No other Schedules, or SINs, containing information technology outside of Schedule 70 SINs, and...

48 CFR 538.7001 - Definitions.

Code of Federal Regulations, 2011 CFR

2011-10-01

... used in this subpart, means Schedule 70 information technology contracts, and Consolidated Products and Services Schedule contracts containing information technology SINs. The Consolidated Products and Services... Purchasing. No other Schedules, or SINs, containing information technology outside of Schedule 70 SINs, and...

48 CFR 538.7001 - Definitions.

Code of Federal Regulations, 2012 CFR

2012-10-01

... used in this subpart, means Schedule 70 information technology contracts, and Consolidated Products and Services Schedule contracts containing information technology SINs. The Consolidated Products and Services... Purchasing. No other Schedules, or SINs, containing information technology outside of Schedule 70 SINs, and...

48 CFR 538.7001 - Definitions.

Code of Federal Regulations, 2013 CFR

2013-10-01

... used in this subpart, means Schedule 70 information technology contracts, and Consolidated Products and Services Schedule contracts containing information technology SINs. The Consolidated Products and Services... Purchasing. No other Schedules, or SINs, containing information technology outside of Schedule 70 SINs, and...

48 CFR 538.7001 - Definitions.

Code of Federal Regulations, 2014 CFR

2014-10-01

... used in this subpart, means Schedule 70 information technology contracts, and Consolidated Products and Services Schedule contracts containing information technology SINs. The Consolidated Products and Services... Purchasing. No other Schedules, or SINs, containing information technology outside of Schedule 70 SINs, and...

Investigation of silicon surface passivation by silicon nitride film deposition

NASA Technical Reports Server (NTRS)

Olsen, L. C.

1984-01-01

The use of Sin sub x grown by plasma enhanced chemical vapor deposition (PECVO) for passivating silicon surfaces was studied. The application of PECVO SiN sub x films for passivations of silicon N+/P or P+/N solar cells is of particular interest. This program has involved the following areas of investigation: (1) Establishment of PECVO system and development of procedures for growth of SiN sub x; (2) Optical characterization of SiN sub x films; (3) Characterization of the SiN sub x/Si interface; (4) Surface recombination velocity deduced from photoresponse; (5) Current-Voltage analyses of silicon N+/P cells; and (6) Gated diode device studies.

Approximation properties of Fejér- and de la Valleé-Poussin-type means for partial sums of a special series in the system \\{\\sin x\\sin kx\\}_{k=1}^\\infty

NASA Astrophysics Data System (ADS)

Sharapudinov, I. I.

2015-04-01

This paper is concerned with series of the form \\displaystyle Φ(θ)=A_Φ(θ)+\\sinθ\\sumk=1^∞\\varphi_k\\sin kθ, where Φ(θ) is an even 2π-periodic function with finite values Φ(0) and Φ(π), \\displaystyle A_Φ(θ)=\\frac{Φ(0)+Φ(π)}{2}+\\frac{Φ(0)-Φ(π)}{2}\\cosθ,\\qquad\\varphi(θ)=Φ(θ)-A_Φ(θ), \\displaystyle \\varphi_k=\\frac{2}π\\int_0^π\\varphi(t)\\frac{\\sin kt}{\\sin t} dt. Series of this type appear as a particular case of more general special series in ultraspherical Jacobi polynomials, which were first introduced and studied by the author. Partial sums of the form \\Pi_n(Φ)=\\Pi_n(Φ,θ)=A_Φ(θ)+\\sinθ\\sumk=1n-1\\varphi_k\\sin kθ are shown to have a number of important properties, which give them an advantage over trigonometric Fourier sums of the form S_n(Φ,θ)=\\frac{a_0}{2}+\\sumk=1^na_k\\cos kθ. Approximation properties of Fejér- and de la Valleé-Poussin-type means for the partial sums \\Pi_n(Φ,θ) are studied. Bibliography: 7 titles.

Dma1-dependent degradation of SIN proteins during meiosis in Schizosaccharomyces pombe.

PubMed

Krapp, Andrea; Simanis, Viesturs

2014-07-15

The Schizosaccharomyces pombe septation initiation network (SIN) is required for cytokinesis during vegetative growth and for spore formation during meiosis. Regulation of the SIN during mitosis has been studied extensively, but less is known about its meiotic regulation. Here, we show that several aspects of SIN regulation differ between mitosis and meiosis. First, the presence of GTP-bound Spg1p is not the main determinant of the timing of Cdc7p and Sid1p association with the spindle pole body (SPB) during meiosis. Second, the localisation dependencies of SIN proteins differ from those in mitotic cells, suggesting a modified functional organisation of the SIN during meiosis. Third, there is stage-specific degradation of SIN components in meiosis; Byr4p is degraded after meiosis I, whereas the degradation of Cdc7p, Cdc11p and Sid4p occurs after the second meiotic division and depends upon the ubiquitin ligase Dma1p. Finally, Dma1p-dependent degradation is not restricted to the SIN, as we show that Dma1p is needed for the degradation of Mcp6p (also known as Hrs1p) during meiosis I. Taken together, these data suggest that stage-specific targeted proteolysis plays an important role in regulating meiotic progression. © 2014. Published by The Company of Biologists Ltd.

Influence of the direct NO-donor SIN-1 on the interaction between platelets and stainless steel stents under dynamic conditions.

PubMed

Jung, F; Mrowietz, C; Seyfert, U T; Grewe, R; Franke, R P

2003-01-01

It was investigated whether the NO-donor SIN-1, the active metabolite of molsidomine, influenced the activation of platelets, the formation of circulating platelet aggregates, the spontaneous aggregation of platelets and the activation of the clotting system triggered by a body foreign surface in an in vitro closed-loop perfusion model. With human platelet-rich plasma at micromolar concentrations SIN-1 exerted pronounced effects on the interaction between platelets and an exogenous surface. In the absence of SIN-1, the number of circulating single platelets decreased significantly, which could be due either to the formation of circulating platelet aggregates or to the adhesion of platelets to the stent. Both these processes were blocked by the addition of SIN-1. Moreover, the platelets exhibited hyperaggregability in the absence of SIN-1 whereas the NO-donor was able to completely inhibit spontaneous platelet aggregation. Similar results were obtained in flow cytometry experiments. Without SIN-1, high platelet surface densities of both the GPIb/IX and GPIIb/IIIa receptors were observed. In addition, the density of the fibrinogen receptor increased significantly with the number of perfusion cycles. SIN-1 was able to suppress the augmented GPIIb/IIIa receptor expression significantly. Molsidomine seemed to have the potential to reduce the incidence of thrombotic processes triggered by the exogenous surface of the stent.

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

PubMed

Parrish, Robert M; Burns, Lori A; Smith, Daniel G A; Simmonett, Andrew C; DePrince, A Eugene; Hohenstein, Edward G; Bozkaya, Uğur; Sokolov, Alexander Yu; Di Remigio, Roberto; Richard, Ryan M; Gonthier, Jérôme F; James, Andrew M; McAlexander, Harley R; Kumar, Ashutosh; Saitow, Masaaki; Wang, Xiao; Pritchard, Benjamin P; Verma, Prakash; Schaefer, Henry F; Patkowski, Konrad; King, Rollin A; Valeev, Edward F; Evangelista, Francesco A; Turney, Justin M; Crawford, T Daniel; Sherrill, C David

2017-07-11

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements.

A second-order multi-reference perturbation method for molecular vibrations

NASA Astrophysics Data System (ADS)

Mizukami, Wataru; Tew, David P.

2013-11-01

We present a general multi-reference framework for treating strong correlation in vibrational structure theory, which we denote the vibrational active space self-consistent field (VASSCF) approach. Active configurations can be selected according to excitation level or the degrees of freedom involved, or both. We introduce a novel state-specific second-order multi-configurational perturbation correction that accounts for the remaining weak correlation between the vibrational modes. The resulting VASPT2 method is capable of accurately and efficiently treating strong correlation in the form of large anharmonic couplings, at the same time as correctly resolving resonances between states. These methods have been implemented in our new dynamics package DYNAMOL, which can currently treat up to four-body Hamiltonian coupling terms. We present a pilot application of the VASPT2 method to the trans isomer of formic acid. We have constructed a new analytic potential that reproduces frozen core CCSD(T)(F12*)/cc-pVDZ-F12 energies to within 0.25% RMSD over the energy range 0-15 000 cm-1. The computed VASPT2 fundamental transition energies are accurate to within 9 cm-1 RMSD from experimental values, which is close to the accuracy one can expect from a CCSD(T) potential energy surface.

Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mai, Sebastian; Marquetand, Philipp; González, Leticia

2014-08-21

An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing fully variational two-component (2c) multi-reference configuration interaction singles and doubles (MRCISD) method. The proposed scheme follows related implementations of quasi-degenerate perturbation theory (QDPT) model space techniques. Our model space is built either from uncontracted, large-scale scalar relativistic MRCISD wavefunctions or based on the scalar-relativistic solutions of the linear-response-theory-based multi-configurational averaged quadratic coupled cluster method (LRT-MRAQCC). The latter approach allows for a consistent, approximatively size-consistent and size-extensive treatment of spin-orbitmore » coupling. The approach is described in detail and compared to a number of related techniques. The inherent accuracy of the QDPT approach is validated by comparing cuts of the potential energy surfaces of acrolein and its S, Se, and Te analoga with the corresponding data obtained from matching fully variational spin-orbit MRCISD calculations. The conceptual availability of approximate analytic gradients with respect to geometrical displacements is an attractive feature of the 2c-QDPT-MRCISD and 2c-QDPT-LRT-MRAQCC methods for structure optimization and ab inito molecular dynamics simulations.« less

Sina and Sinb genes in triticale do not determine grain hardness contrary to their orthologs Pina and Pinb in wheat

PubMed Central

2013-01-01

Background Secaloindoline a (Sina) and secaloindoline b (Sinb) genes of hexaploid triticale (x Triticosecale Wittmack) are orthologs of puroindoline a (Pina) and puroindoline b (Pinb) in hexaploid wheat (Triticum aestivum L.). It has already been proven that RNA interference (RNAi)-based silencing of Pina and Pinb genes significantly decreased the puroindoline a and puroindoline b proteins in wheat and essentially increased grain hardness (J Exp Bot 62:4025-4036, 2011). The function of Sina and Sinb in triticale was tested by means of RNAi silencing and compared to wheat. Results Novel Sina and Sinb alleles in wild-type plants of cv. Wanad were identified and their expression profiles characterized. Alignment with wheat Pina-D1a and Pinb-D1a alleles showed 95% and 93.3% homology with Sina and Sinb coding sequences. Twenty transgenic lines transformed with two hpRNA silencing cassettes directed to silence Sina or Sinb were obtained by the Agrobacterium-mediated method. A significant decrease of expression of both Sin genes in segregating progeny of tested T1 lines was observed independent of the silencing cassette used. The silencing was transmitted to the T4 kernel generation. The relative transcript level was reduced by up to 99% in T3 progeny with the mean for the sublines being around 90%. Silencing of the Sin genes resulted in a substantial decrease of secaloindoline a and secaloindoline b content. The identity of SIN peptides was confirmed by mass spectrometry. The hardness index, measured by the SKCS (Single Kernel Characterization System) method, ranged from 22 to 56 in silent lines and from 37 to 49 in the control, and the mean values were insignificantly lower in the silent ones, proving increased softness. Additionally, the mean total seed protein content of silenced lines was about 6% lower compared with control lines. Correlation coefficients between hardness and transcript level were weakly positive. Conclusions We documented that RNAi-based silencing of Sin genes resulted in significant decrease of their transcripts and the level of both secaloindoline proteins, however did not affect grain hardness. The unexpected, functional differences of Sin genes from triticale compared with their orthologs, Pin of wheat, are discussed. PMID:24279512

Sina and Sinb genes in triticale do not determine grain hardness contrary to their orthologs Pina and Pinb in wheat.

PubMed

Gasparis, Sebastian; Orczyk, Waclaw; Nadolska-Orczyk, Anna

2013-11-26

Secaloindoline a (Sina) and secaloindoline b (Sinb) genes of hexaploid triticale (x Triticosecale Wittmack) are orthologs of puroindoline a (Pina) and puroindoline b (Pinb) in hexaploid wheat (Triticum aestivum L.). It has already been proven that RNA interference (RNAi)-based silencing of Pina and Pinb genes significantly decreased the puroindoline a and puroindoline b proteins in wheat and essentially increased grain hardness (J Exp Bot 62:4025-4036, 2011). The function of Sina and Sinb in triticale was tested by means of RNAi silencing and compared to wheat. Novel Sina and Sinb alleles in wild-type plants of cv. Wanad were identified and their expression profiles characterized. Alignment with wheat Pina-D1a and Pinb-D1a alleles showed 95% and 93.3% homology with Sina and Sinb coding sequences. Twenty transgenic lines transformed with two hpRNA silencing cassettes directed to silence Sina or Sinb were obtained by the Agrobacterium-mediated method. A significant decrease of expression of both Sin genes in segregating progeny of tested T1 lines was observed independent of the silencing cassette used. The silencing was transmitted to the T4 kernel generation. The relative transcript level was reduced by up to 99% in T3 progeny with the mean for the sublines being around 90%. Silencing of the Sin genes resulted in a substantial decrease of secaloindoline a and secaloindoline b content. The identity of SIN peptides was confirmed by mass spectrometry. The hardness index, measured by the SKCS (Single Kernel Characterization System) method, ranged from 22 to 56 in silent lines and from 37 to 49 in the control, and the mean values were insignificantly lower in the silent ones, proving increased softness. Additionally, the mean total seed protein content of silenced lines was about 6% lower compared with control lines. Correlation coefficients between hardness and transcript level were weakly positive. We documented that RNAi-based silencing of Sin genes resulted in significant decrease of their transcripts and the level of both secaloindoline proteins, however did not affect grain hardness. The unexpected, functional differences of Sin genes from triticale compared with their orthologs, Pin of wheat, are discussed.

A Fifth-order Symplectic Trigonometrically Fitted Partitioned Runge-Kutta Method

NASA Astrophysics Data System (ADS)

Kalogiratou, Z.; Monovasilis, Th.; Simos, T. E.

2007-09-01

Trigonometrically fitted symplectic Partitioned Runge Kutta (EFSPRK) methods for the numerical integration of Hamoltonian systems with oscillatory solutions are derived. These methods integrate exactly differential systems whose solutions can be expressed as linear combinations of the set of functions sin(wx),cos(wx), w∈R. We modify a fifth order symplectic PRK method with six stages so to derive an exponentially fitted SPRK method. The methods are tested on the numerical integration of the two body problem.

A chimeric alphavirus replicon particle vaccine expressing the hemagglutinin and fusion proteins protects juvenile and infant rhesus macaques from measles.

PubMed

Pan, Chien-Hsiung; Greer, Catherine E; Hauer, Debra; Legg, Harold S; Lee, Eun-Young; Bergen, M Jeff; Lau, Brandyn; Adams, Robert J; Polo, John M; Griffin, Diane E

2010-04-01

Measles remains a major cause of child mortality, in part due to an inability to vaccinate young infants with the current live attenuated virus vaccine (LAV). To explore new approaches to infant vaccination, chimeric Venezuelan equine encephalitis/Sindbis virus (VEE/SIN) replicon particles were used to express the hemagglutinin (H) and fusion (F) proteins of measles virus (MV). Juvenile rhesus macaques vaccinated intradermally with a single dose of VEE/SIN expressing H or H and F proteins (VEE/SIN-H or VEE/SIN-H+F, respectively) developed high titers of MV-specific neutralizing antibody and gamma-interferon (IFN-gamma)-producing T cells. Infant macaques vaccinated with two doses of VEE/SIN-H+F also developed neutralizing antibody and IFN-gamma-producing T cells. Control animals were vaccinated with LAV or with a formalin-inactivated measles vaccine (FIMV). Neutralizing antibody remained above the protective level for more than 1 year after vaccination with VEE/SIN-H, VEE/SIN-H+F, or LAV. When challenged with wild-type MV 12 to 17 months after vaccination, all vaccinated juvenile and infant monkeys vaccinated with VEE/SIN-H, VEE/SIN-H+F, and LAV were protected from rash and viremia, while FIMV-vaccinated monkeys were not. Antibody was boosted by challenge in all groups. T-cell responses to challenge were biphasic, with peaks at 7 to 25 days and at 90 to 110 days in all groups, except for the LAV group. Recrudescent T-cell activity coincided with the presence of MV RNA in peripheral blood mononuclear cells. We conclude that VEE/SIN expressing H or H and F induces durable immune responses that protect from measles and offers a promising new approach for measles vaccination. The viral and immunological factors associated with long-term control of MV replication require further investigation.

An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains

NASA Astrophysics Data System (ADS)

Drukker, Karen; Hammes-Schiffer, Sharon

1997-07-01

This paper presents an analytical derivation of a multiconfigurational self-consistent-field (MC-SCF) solution of the time-independent Schrödinger equation for nuclear motion (i.e. vibrational modes). This variational MC-SCF method is designed for the mixed quantum/classical molecular dynamics simulation of multiple proton transfer reactions, where the transferring protons are treated quantum mechanically while the remaining degrees of freedom are treated classically. This paper presents a proof that the Hellmann-Feynman forces on the classical degrees of freedom are identical to the exact forces (i.e. the Pulay corrections vanish) when this MC-SCF method is used with an appropriate choice of basis functions. This new MC-SCF method is applied to multiple proton transfer in a protonated chain of three hydrogen-bonded water molecules. The ground state and the first three excited state energies and the ground state forces agree well with full configuration interaction calculations. Sample trajectories are obtained using adiabatic molecular dynamics methods, and nonadiabatic effects are found to be insignificant for these sample trajectories. The accuracy of the excited states will enable this MC-SCF method to be used in conjunction with nonadiabatic molecular dynamics methods. This application differs from previous work in that it is a real-time quantum dynamical nonequilibrium simulation of multiple proton transfer in a chain of water molecules.

Design and Implementation WebGIS for Improving the Quality of Exploration Decisions at Sin-Quyen Copper Mine, Northern Vietnam

NASA Astrophysics Data System (ADS)

Quang Truong, Xuan; Luan Truong, Xuan; Nguyen, Tuan Anh; Nguyen, Dinh Tuan; Cong Nguyen, Chi

2017-12-01

The objective of this study is to design and implement a WebGIS Decision Support System (WDSS) for reducing uncertainty and supporting to improve the quality of exploration decisions in the Sin-Quyen copper mine, northern Vietnam. The main distinctive feature of the Sin-Quyen deposit is an unusual composition of ores. Computer and software applied to the exploration problem have had a significant impact on the exploration process over the past 25 years, but up until now, no online system has been undertaken. The system was completely built on open source technology and the Open Geospatial Consortium Web Services (OWS). The input data includes remote sensing (RS), Geographical Information System (GIS) and data from drillhole explorations, the drillhole exploration data sets were designed as a geodatabase and stored in PostgreSQL. The WDSS must be able to processed exploration data and support users to access 2-dimensional (2D) or 3-dimensional (3D) cross-sections and map of boreholles exploration data and drill holes. The interface was designed in order to interact with based maps (e.g., Digital Elevation Model, Google Map, OpenStreetMap) and thematic maps (e.g., land use and land cover, administrative map, drillholes exploration map), and to provide GIS functions (such as creating a new map, updating an existing map, querying and statistical charts). In addition, the system provides geological cross-sections of ore bodies based on Inverse Distance Weighting (IDW), nearest neighbour interpolation and Kriging methods (e.g., Simple Kriging, Ordinary Kriging, Indicator Kriging and CoKriging). The results based on data available indicate that the best estimation method (of 23 borehole exploration data sets) for estimating geological cross-sections of ore bodies in Sin-Quyen copper mine is Ordinary Kriging. The WDSS could provide useful information to improve drilling efficiency in mineral exploration and for management decision making.

Transcriptional co-repressor SIN3A silencing rescues decline in memory consolidation during scopolamine-induced amnesia.

PubMed

Srivas, Sweta; Thakur, Mahendra K

2018-05-01

Epigenetic modifications through methylation of DNA and acetylation of histones modulate neuronal gene expression and regulate long-term memory. Earlier we demonstrated that scopolamine-induced decrease in memory consolidation is correlated with enhanced expression of hippocampal DNA methyltransferase 1 (DNMT1) and histone deacetylase 2 (HDAC2) in mice. DNMT1 and HDAC2 act together by recruiting a co-repressor complex and deacetylating the chromatin. The catalytic activity of HDACs is mainly dependent on its incorporation into multiprotein co-repressor complexes, among which SIN3A-HDAC2 co-repressor is widely studied to regulate synaptic plasticity. However, the involvement of co-repressor complex in regulating memory loss or amnesia is unexplored. This study examines the role of co-repressor SIN3A in scopolamine-induced amnesia through epigenetic changes in the hippocampus. Scopolamine treatment remarkably enhanced hippocampal SIN3A expression in mice. To prevent such increase in SIN3A expression, we used hippocampal infusion of SIN3A-siRNA and assessed the effect of SIN3A silencing on scopolamine-induced amnesia. Silencing of SIN3A in amnesic mice reduced the binding of HDAC2 at neuronal immediate early genes (IEGs) promoter, but did not change the expression of HDAC2. Furthermore, it increased acetylation of H3K9 and H3K14 at neuronal IEGs (Arc, Egr1, Homer1 and Narp) promoter, prevented scopolamine-induced down-regulation of IEGs and improved consolidation of memory during novel object recognition task. These findings together suggest that SIN3A has a critical role in regulation of synaptic plasticity and might act as a potential therapeutic target to rescue memory decline during amnesia and other neuropsychiatric pathologies. © 2018 International Society for Neurochemistry.

The sin in the aetiological concept of Johann Christian August Heinroth (1773-1843). Part 1: Between theology and psychiatry. Heinroth's concepts of 'whose being', 'freedom', 'reason' and 'disturbance of the soul'.

PubMed

Steinberg, Holger

2004-09-01

Throughout his work Johann Christian August Heinroth regarded sin to be the cause of mental illness. The present two-part paper investigates what exactly Heinroth understood by sin. Based on a thorough analysis of his own texts, this study shows that on the one hand Heinroth referred to sin in a Christian-Protestant sense. On the other, however, a moral-ethical code of conduct was also involved. Thus, Heinroth did not regard sin as a singular event, but rather as a life conducted in a wrong way for years or even decades, by which he meant a steady striving towards earthly, bodily satisfaction.

Microcomputers and the Electrical Engineer.

DTIC Science & Technology

1984-07-01

B6 10*SIN(B4*B1I) 12 BII+B6 10*SIN(B4*812) 13 B12+B6 1O*SIN(B4*BI3) 14 B13+B6 10*SIN(B4*B14) 15 B14+B6 10*SIN(B4*BI5) 16 B15+B6 10*SIN(B4* Bl6 ) 17 B16 ...C15)),AND(D15,NOT(EI5 16 0 0 1 0 OR(AND( B16 ,NOT(C16)),AND(D16,NOT(E16 a17 0 0 0 1 OR(AND(B17,NOT(C17)),AND(D17,NOT(E17 18 0 0 0 0 OR(AND(B18,NOT(C18...NOT(E15)) 16 0 0 010 AND(AND( Bl6 ,NOT(Cl7)),AND(D16,NOT(E16)) 18 0) 0 0 0 AND(AND(B18,NOT(C18)),AND(D18,NOT(E18)) 19 Figure 3 I A IIBIJCIIDIIEII F I 1

Modification of silicon nitride surfaces with GOPES and APTES for antibody immobilization: computational and experimental studies

NASA Astrophysics Data System (ADS)

Dien To, Thien; Nguyen, Anh Tuan; Nhat Thanh Phan, Khoa; Thu Thi Truong, An; Doan, Tin Chanh Duc; Mau Dang, Chien

2015-12-01

Chemical modification of silicon nitride (SiN) surfaces by silanization has been widely studied especially with 3-(aminopropyl)triethoxysilane (APTES) and 3-(glycidyloxypropyl) dimethylethoxysilane (GOPES). However few reports performed the experimental and computational studies together. In this study, surface modification of SiN surfaces with GOPES and APTES covalently bound with glutaraldehyde (GTA) was investigated for antibody immobilization. The monoclonal anti-cytokeratin-FITC (MACF) antibody was immobilized on the modified SiN surfaces. The modified surfaces were characterized by water contact angle measurements, atomic force microscopy and fluorescence microscopy. The FITC-fluorescent label indicated the existence of MACF antibody on the SiN surfaces and the efficiency of the silanization reaction. Absorption of APTES and GOPES on the oxidized SiN surfaces was computationally modeled and calculated by Materials Studio software. The computational and experimental results showed that modification of the SiN surfaces with APTES and GTA was more effective than the modification with GOPES.

[Control levels of Sin3 histone deacetylase for spontaneous and UV-induced mutagenesis in yeasts Saccharomyces cerevisiae].

PubMed

Lebovka, I Iu; Kozhina, T N; Fedorova, I V; Peshekhonov, V T; Evstiukhina, T A; Chernenkov, A Iu; Korolev, V G

2014-01-01

SIN3 gene product operates as a repressor for a huge amount of genes in Saccharomyces cerevisiae. Sin3 protein with a mass of about 175 kDa is a member of the RPD3 protein complex with an assessed mass of greater than 2 million Da. It was previously shownthat RPD3 gene mutations influence recombination and repair processes in S. cerevisiae yeasts. We studied the impacts of the sin3 mutation on UV-light sensitivity and UV-induced mutagenesis in budding yeast cells. The deletion ofthe SIN3 gene causes weak UV-sensitivity of mutant budding cells as compared to the wild-type strain. These results show that the sin3 mutation decreases both spontaneous and UV-induced levels of levels. This fact is hypothetically related to themalfunction of ribonucleotide reductase activity regulation, which leads to a decrease in the dNTP pool and the inaccurate error-prone damage bypass postreplication repair pathway, which in turn provokes a reduction in the incidence of mutations.

Reversal of an Epigenetic Switch Governing Cell Chaining in Bacillus subtilis by Protein Instability

PubMed Central

Chai, Yunrong; Kolter, Roberto; Losick, Richard

2010-01-01

Bacillus subtilis forms long chains of cells during growth and biofilm formation. Cell separation is mediated by autolysins, whose genes are under the negative control of a heteromeric complex composed of the proteins SinR and SlrR. Formation of the SinR•SlrR complex is governed by a self-reinforcing, double-negative feedback loop in which SinR represses the gene for SlrR and SlrR, by forming the SinR•SlrR complex, titrates SinR and prevents it from repressing slrR. The loop is a bistable switch and exists in a SlrRLOW state in which autolysin genes are on, and a SlrRHIGH state in which autolysin genes are repressed by SinR•SlrR. Cells in the SlrRLOW state are driven into the SlrRHIGH state by SinI, an antirepressor that binds to and inhibits SinR. However, the mechanism by which cells in the SlrRHIGH state revert back to the SlrRLOW state is unknown. We report that SlrR is proteolytically unstable and present evidence that self-cleavage via a LexA-like autopeptidase and ClpC contribute to its degradation. Cells producing a self-cleavage-resistant mutant of SlrR exhibited more persistent chaining during growth and yielded biofilms with enhanced structural complexity. We propose that degradation of SlrR allows cells to switch from the SlrRHIGH to the SlrRLOW state. PMID:20923420

48 CFR 538.7004 - Solicitation provisions and contract clauses.

Code of Federal Regulations, 2010 CFR

2010-10-01

...— (1) Schedule 70; (2) The Consolidated Schedule containing information technology SINs; and (3... Schedule containing information technology SINs; and (3) Schedule 84. (c) The contracting officer shall... information technology SINs; and (3) Schedule 84. (d) See 552.101-70 for authorized FAR deviations. [73 FR...

48 CFR 538.7004 - Solicitation provisions and contract clauses.

Code of Federal Regulations, 2011 CFR

2011-10-01

...— (1) Schedule 70; (2) The Consolidated Schedule containing information technology SINs; and (3... Schedule containing information technology SINs; and (3) Schedule 84. (c) The contracting officer shall... information technology SINs; and (3) Schedule 84. (d) See 552.101-70 for authorized FAR deviations. [73 FR...

Evidence of early disk-locking among low-mass members of the Orion Nebula Cluster

NASA Astrophysics Data System (ADS)

Biazzo, K.; Melo, C. H. F.; Pasquini, L.; Randich, S.; Bouvier, J.; Delfosse, X.

2009-12-01

Context: We present new high-resolution spectroscopic observations for 91 pre-main sequence stars in the Orion Nebular Cluster (ONC) with masses in the range 0.10-0.25~M_⊙ carried out with the multi-fiber spectrograph flames attached to the UT2 at the Paranal Observatory. Aims: Our aim is to better understand the disk-locking scenario in very low-mass stars. Methods: We have derived radial velocities, projected rotational velocities, and full width at 10% of the Hα emission peak. Using published measurements of infrared excess (Δ(I_C-K)), as disk tracer and equivalent width of the nead-infrared Ca II line λ8542, mid-infrared difference [3.6]-[8.0] μm derived by Spitzer data, and 10% Hα width as diagnostic of the level of accretion, we looked for any correlation between projected angular rotational velocity divided by the radius (v sin i/R) and presence of disk and accretion. Results: For 4 low-mass stars, the cross-correlation function is clearly double-lined, indicating that the stars are SB2 systems. The distribution of rotation periods derived from our v sin i measurements is unimodal with a peak of a few days, in agreement with previous results for M<0.25~M_⊙. The photometric periods were combined with our v sin i to derive the equatorial velocity and the distribution of rotational axes. Our < sin i> is lower than the one expected for a random distribution, as previously found. We find no evidence of a population of fast rotators close to the break-up velocity. A clear correlation between v sin i/R and Δ(I_C-K) has been found. While a spread in the rotation rates is seen for stars with no circumstellar disk (Δ(I_C-K)<0.3), stars with a circumstellar disk (Δ(I_C-K)>0.3) show an abrupt drop in their rotation rates by a factor of ~5. On the other hand, only a partial correlation between v sin i and accretion is observed when other indicators are used. The X-ray coronal activity level (log L_X/L_bol) shows no dependence on v sin i/R, suggesting that all stars are in a saturated regime limit. The critical velocity is probably below our v sin i detection limit of 9 km s-1. Conclusions: The ONC low-mass stars in our sample, close to the hydrogen burning limit, at present do not seem to be locked, but the clear correlation we find between rotation and infrared color excess suggests that they were locked once. In addition, the percentage of accretors seems to scale inversely to the stellar mass. Based on the flames Science Verification proposal 60.A-9145(A) and the flames proposal 76.C-0524(A). Table [see full textsee full textsee full textsee full text] is only available in electronic form at http://www.aanda.org

Structure and electrochemical behaviour of 4,7-diazaheptyl-trimethoxy-silane and vinyl-trialkoxy-silane adsorbed at silver surface

NASA Astrophysics Data System (ADS)

Łuczak, Teresa; Pankiewicz, Radosław; Łęska, Bogusława; Schroeder, Grzegorz; Bełtowska-Brzezinska, Maria; Brzezinski, Bogumil

2006-12-01

Novel self-assembled monolayers were obtained on silver using 4,7-diazaheptyl-trimethoxy-silane (SiN) and vinyl-trialkoxy-silane (SiVA, where the alkyl group is 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-eicozaoxa- hexaheptaconan). It was shown that thus modified metal surface was protected against electrooxidation. A densely packed monolayer remained stable and did not desorb from the Ag electrode on the potential cycling. The structure of SiN and SiVA as well as their complexes with Li + cations were calculated and visualised by the AM1d and PM5 semi-empirical methods.

Experimental evidence of trap level modulation in silicon nitride thin films by hydrogen annealing

NASA Astrophysics Data System (ADS)

Seki, Harumi; Kamimuta, Yuuichi; Mitani, Yuichiro

2018-06-01

The energy level of electron traps in silicon nitride (SiN x ) thin films was investigated by discharging current transient spectroscopy (DCTS). Results indicate that the trap level of the SiN x thin films becomes deeper with decreasing composition (N/Si) and shallower after hydrogen annealing. The dependence of the trap level on the SiN x composition and the modulation of the trap level by hydrogen annealing are possibly related to the change in the number of Si–H bonds in the SiN x thin films.

SIN3A mutations are rare in men with azoospermia.

PubMed

Miyamoto, T; Koh, E; Tsujimura, A; Miyagawa, Y; Minase, G; Ueda, Y; Namiki, M; Sengoku, K

2015-11-01

A loss of function of the murine Sin3A gene resulted in male infertility with Sertoli cell-only syndrome (SCOS) phenotype in mice. Here, we investigated the relevance of this gene to human male infertility with azoospermia caused by SCOS. Mutation analysis of SIN3A in the coding region was performed on 80 Japanese patients. However, no variants could be detected. This study suggests a lack of association of SIN3A gene sequence variants with azoospermia caused by SCOS in humans. © 2014 Blackwell Verlag GmbH.

The sin in the aetiological concept of Johann Christian August Heinroth (1773-1843): Part 2: Self-guilt as turning away from reason in the framework of Heinroth's concept of the interrelationships between body and soul.

PubMed

Steinberg, Holger

2004-12-01

Throughout his work Johann Christian August Heinroth regarded sin to be the cause of mental illness. The present two-part paper investigates what exactly Heinroth understood by sin. Based on a thorough analysis of his own texts, this study shows that on the one hand Heinroth referred to sin in a Christian-Protestant sense. On the other, however, a moral-ethical code of conduct was also involved. Thus, Heinroth did not regard sin as a singular event, but rather as a life conducted in a wrong way for years or even decades, by which he meant a steady striving towards earthly, bodily satisfaction.

What Is Happening at Spectral Type F5 in Hyades F Stars?

NASA Technical Reports Server (NTRS)

Boehm-Vitense, Erika; Robinson, Richard; Carpenter, Kenneth; Mena-Werth, Jose

2002-01-01

Aiming at a better understanding of the mechanisms heating the chromospheres, transition regions, and coronae of cool stars, we study ultraviolet, low-resolution Hubble Space Telescope/Space Telescope Imaging Spectrograph spectra of Hyades main-sequence F stars. We study the B-V dependence(s) of the chromospheric and transition layer emission line fluxes and their dependences on rotational velocities. We find that the transition layer emission line fluxes and also those of strong chromospheric lines decrease steeply between B-V = 0.42 and 0.45, i.e., at spectral type F5, for which the rotational velocities also decrease steeply. The magnitude of the line-flux decrease increases for lines of ions with increasing degree of ionization. This shows that the line-flux decrease is not due to a change in the surface filling factor but rather due to a change of the relative importance of different heating mechanisms. For early F stars with B-V < 0.42 we find for the transition layer emission lines increasing fluxes for increasing v sin i, indicating magnetohydrodynamic heating. The v sin i dependence is strongest for the high-ionization lines. On the other hand, the low chromospheric lines show no dependence on v sin i, indicating acoustic shock heating for these layers. This also contributes to the heating of the transition layers. The Mg II and Ca II lines show decreasing fluxes for increasing v sin i, as long as v sin i is less than approx. 40 km/s. The coronal X-ray emission also decreases for increasing v sin i, except for v sin i larger than approx. 100 km/s. We have at present no explanation for this behavior. For late F stars the chromospheric lines show v sin i dependences similar to those observed for early F stars, again indicating acoustic heating for these layers. We were unable to determine the v sin i dependence of the transition layer lines because of too few single star targets. The decrease of emission line fluxes at the spectral type F5, with steeply decreasing v sin i, indicates, however, a decreasing contribution of magnetohydrodynamic heating for the late F stars. The X-ray emission for the late F stars increases for increasing v sin i, indicating magnetohydrodynamic heating for the coronae of the late F stars, different from the early F stars.

Use of large-scale multi-configuration EMI measurements to characterize heterogeneous subsurface structures and their impact on crop productivity

NASA Astrophysics Data System (ADS)

Brogi, Cosimo; Huisman, Johan Alexander; Kaufmann, Manuela Sarah; von Hebel, Christian; van der Kruk, Jan; Vereecken, Harry

2017-04-01

Soil subsurface structures can play a key role in crop performance, especially during water stress periods. Geophysical techniques like electromagnetic induction EMI have been shown to be able of providing information about dominant shallow subsurface features. However, previous work with EMI has typically not reached beyond the field scale. The objective of this study is to use large-scale multi-configuration EMI to characterize patterns of soil structural organization (layering and texture) and the associated impact on crop vegetation at the km2 scale. For this, we carried out an intensive measurement campaign and collected high spatial resolution multi-configuration EMI data on an agricultural area of approx. 1 km2 (102 ha) near Selhausen (North Rhine-Westphalia, Germany) with a maximum depth of investigation of around 2.5 m. We measured using two EMI instruments simultaneously with a total of nine coil configurations. The instruments were placed inside polyethylene sleds that were pulled by an all-terrain-vehicle along parallel lines with a spacing of 2 to 2.5 m. The driving speed was between 5 and 7 km h-1 and we used a 0.2 Hz sampling frequency to obtain an in-line resolution of approximately 0.3 m. The survey area consists of almost 50 different fields managed in different way. The EMI measurements were collected between April and December 2016 within a few days after the harvest of each field. After data acquisition, EMI data were automatically filtered, temperature corrected, and interpolated onto a common grid. The resulting EMI maps allowed us to identify three main areas with different subsurface heterogeneities. The differences between these areas are likely related to the late quaternary geological history (Pleistocene and Holocene) of the area that resulted in spatially variable soil texture and layering, which has a strong impact on spatio-temporal soil water content variability. The high resolution surveys also allowed us to identify small scale geomorphological structures as well as anthropogenic activities such as soil management and drainage networks carried out in the last 150 years. To identify areas with similar subsurface structures with high spatial resolution, we applied multiband image classification using the nine coil configurations as bands of a single image. We compared both supervised and unsupervised classification and obtained promising preliminary results showing a good degree of conformity between EMI supervised classification maps and observed patterns in plant productivity.

Optimization Algorithm for Kalman Filter Exploiting the Numerical Characteristics of SINS/GPS Integrated Navigation Systems.

PubMed

Hu, Shaoxing; Xu, Shike; Wang, Duhu; Zhang, Aiwu

2015-11-11

Aiming at addressing the problem of high computational cost of the traditional Kalman filter in SINS/GPS, a practical optimization algorithm with offline-derivation and parallel processing methods based on the numerical characteristics of the system is presented in this paper. The algorithm exploits the sparseness and/or symmetry of matrices to simplify the computational procedure. Thus plenty of invalid operations can be avoided by offline derivation using a block matrix technique. For enhanced efficiency, a new parallel computational mechanism is established by subdividing and restructuring calculation processes after analyzing the extracted "useful" data. As a result, the algorithm saves about 90% of the CPU processing time and 66% of the memory usage needed in a classical Kalman filter. Meanwhile, the method as a numerical approach needs no precise-loss transformation/approximation of system modules and the accuracy suffers little in comparison with the filter before computational optimization. Furthermore, since no complicated matrix theories are needed, the algorithm can be easily transplanted into other modified filters as a secondary optimization method to achieve further efficiency.

Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies.

PubMed

Escorihuela, Jorge; Das, Anita; Looijen, Wilhelmus J E; van Delft, Floris L; Aquino, Adelia J A; Lischka, Hans; Zuilhof, Han

2018-01-05

Stimulated by its success in both bioconjugation and surface modification, we studied the strain-promoted oxidation-controlled cycloalkyne-1,2-quinone cycloaddition (SPOCQ) in three ways. First, the second-order rate constants and activation parameters (ΔH ⧧ ) were determined of various cyclooctynes reacting with 4-tert-butyl-1,2-quinone in a SPOCQ reaction, yielding values for ΔH ⧧ of 4.5, 7.3, and 12.1 kcal/mol, for bicyclo[6.1.0]non-4-yne (BCN), cyclooctyne (OCT), and dibenzoazacyclooctyne (DIBAC), respectively. Second, their reaction paths were investigated in detail by a range of quantum mechanical calculations. Single-configuration theoretical methods, like various DFT and a range of MP2-based methods, typically overestimate this barrier by 3-8 kcal/mol (after inclusion of zero-point energy, thermal, and solvation corrections), whereas MP2 itself underestimates the barrier significantly. Only dispersion-corrected DFT methods like B97D (yielding 4.9, 6.4, and 12.1 kcal/mol for these three reactions) and high-level CCSD(T) and multireference multiconfiguration AQCC ab initio approaches (both yielding 8.2 kcal/mol for BCN) give good approximations of experimental data. Finally, the multireference methods show that the radical character in the TS is rather small, thus rationalizing the use of single-reference methods like B97D and SCS-MP2 as intrinsically valid approaches.

Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies

PubMed Central

2017-01-01

Stimulated by its success in both bioconjugation and surface modification, we studied the strain-promoted oxidation-controlled cycloalkyne–1,2-quinone cycloaddition (SPOCQ) in three ways. First, the second-order rate constants and activation parameters (ΔH⧧) were determined of various cyclooctynes reacting with 4-tert-butyl-1,2-quinone in a SPOCQ reaction, yielding values for ΔH⧧ of 4.5, 7.3, and 12.1 kcal/mol, for bicyclo[6.1.0]non-4-yne (BCN), cyclooctyne (OCT), and dibenzoazacyclooctyne (DIBAC), respectively. Second, their reaction paths were investigated in detail by a range of quantum mechanical calculations. Single-configuration theoretical methods, like various DFT and a range of MP2-based methods, typically overestimate this barrier by 3–8 kcal/mol (after inclusion of zero-point energy, thermal, and solvation corrections), whereas MP2 itself underestimates the barrier significantly. Only dispersion-corrected DFT methods like B97D (yielding 4.9, 6.4, and 12.1 kcal/mol for these three reactions) and high-level CCSD(T) and multireference multiconfiguration AQCC ab initio approaches (both yielding 8.2 kcal/mol for BCN) give good approximations of experimental data. Finally, the multireference methods show that the radical character in the TS is rather small, thus rationalizing the use of single-reference methods like B97D and SCS-MP2 as intrinsically valid approaches. PMID:29260879

Entanglement entropy of electronic excitations.

PubMed

Plasser, Felix

2016-05-21

A new perspective into correlation effects in electronically excited states is provided through quantum information theory. The entanglement between the electron and hole quasiparticles is examined, and it is shown that the related entanglement entropy can be computed from the eigenvalue spectrum of the well-known natural transition orbital (NTO) decomposition. Non-vanishing entanglement is obtained whenever more than one NTO pair is involved, i.e., in the case of a multiconfigurational or collective excitation. An important implication is that in the case of entanglement it is not possible to gain a complete description of the state character from the orbitals alone, but more specific analysis methods are required to decode the mutual information between the electron and hole. Moreover, the newly introduced number of entangled states is an important property by itself giving information about excitonic structure. The utility of the formalism is illustrated in the cases of the excited states of two interacting ethylene molecules, the conjugated polymer para-phenylene vinylene, and the naphthalene molecule.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plasser, Felix, E-mail: felix.plasser@univie.ac.at

A new perspective into correlation effects in electronically excited states is provided through quantum information theory. The entanglement between the electron and hole quasiparticles is examined, and it is shown that the related entanglement entropy can be computed from the eigenvalue spectrum of the well-known natural transition orbital (NTO) decomposition. Non-vanishing entanglement is obtained whenever more than one NTO pair is involved, i.e., in the case of a multiconfigurational or collective excitation. An important implication is that in the case of entanglement it is not possible to gain a complete description of the state character from the orbitals alone, butmore » more specific analysis methods are required to decode the mutual information between the electron and hole. Moreover, the newly introduced number of entangled states is an important property by itself giving information about excitonic structure. The utility of the formalism is illustrated in the cases of the excited states of two interacting ethylene molecules, the conjugated polymer para-phenylene vinylene, and the naphthalene molecule.« less

Level energies, lifetimes and radiative rates in the 4p44d configurations of bromine-like ions

NASA Astrophysics Data System (ADS)

Singh, A. K.; Aggarwal, Sunny; Mohan, Man

2013-09-01

Energy levels, lifetimes and wavefunction compositions have been computed for all levels of odd parity 4s24p5 ground configuration as well as 4s4p6 and 4s24p44d even parity excited configurations in Br-like Sr IV, Y V, Zr VI, Nb VII and Mo VIII. Transition probabilities, oscillator strengths and line strengths for the electric dipole (E1) transition from the 4s24p5 configuration have been obtained using the multiconfiguration Dirac-Fock approach. Correlations within the n = 4 complex, Breit and quantum electrodynamics effects have been included. We make a detailed comparison of our results with those of other numerical methods and experiments to assess the quality of our results. Good agreement is observed between our results and those obtained using different approaches confirm the quality of our results. Further, we have also predicted new atomic data that were not available so far and are yet to be observed.

Enhanced reactivity in dioxirane C-H oxidations via strain release: a computational and experimental study.

PubMed

Zou, Lufeng; Paton, Robert S; Eschenmoser, Albert; Newhouse, Timothy R; Baran, Phil S; Houk, K N

2013-04-19

The site selectivities and stereoselectivities of C-H oxidations of substituted cyclohexanes and trans-decalins by dimethyldioxirane (DMDO) were investigated computationally with quantum mechanical density functional theory (DFT). The multiconfiguration CASPT2 method was employed on model systems to establish the preferred mechanism and transition state geometry. The reaction pathway involving a rebound step is established to account for the retention of stereochemistry. The oxidation of sclareolide with dioxirane reagents is reported, including the oxidation by the in situ generated tBu-TFDO, a new dioxirane that better discriminates between C-H bonds on the basis of steric effects. The release of 1,3-diaxial strain in the transition state contributes to the site selectivity and enhanced equatorial C-H bond reactivity for tertiary C-H bonds, a result of the lowering of distortion energy. In addition to this strain release factor, steric and inductive effects contribute to the rates of C-H oxidation by dioxiranes.

Breit–Pauli atomic structure calculations for Fe XI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aggarwal, Sunny, E-mail: sunny.du87@gmail.com; Singh, Jagjit; Mohan, Man

Energy levels, oscillator strengths, and transition probabilities are calculated for the lowest-lying 165 energy levels of Fe XI using configuration-interaction wavefunctions. The calculations include all the major correlation effects. Relativistic effects are included in the Breit–Pauli approximation by adding mass-correction, Darwin, and spin–orbit interaction terms to the non-relativistic Hamiltonian. For comparison with the calculated ab initio energy levels, we have also calculated the energy levels by using the fully relativistic multiconfiguration Dirac–Fock method. The calculated results are in close agreement with the National Institute of Standards and Technology compilation and other available results. New results are predicted for many ofmore » the levels belonging to the 3s3p{sup 4}3d and 3s3p{sup 3}3d{sup 2} configurations, which are very important in astrophysics, relevant, for example, to the recent observations by the Hinode spacecraft. We expect that our extensive calculations will be useful to experimentalists in identifying the fine structure levels in their future work.« less

Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.

PubMed

Grofe, Adam; Chen, Xin; Liu, Wenjian; Gao, Jiali

2017-10-05

Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spin components can be determined separately by Kohn-Sham density functional theory, the transition density functional in MSDFT (which describes electronic coupling) can be defined rigorously. The numerical results may be explored to design and optimize transition density functionals for configuration coupling in multiconfigurational DFT.

First determination of ground state electromagnetic moments of 53Fe

NASA Astrophysics Data System (ADS)

Miller, A. J.; Minamisono, K.; Rossi, D. M.; Beerwerth, R.; Brown, B. A.; Fritzsche, S.; Garand, D.; Klose, A.; Liu, Y.; Maaß, B.; Mantica, P. F.; Müller, P.; Nörtershäuser, W.; Pearson, M. R.; Sumithrarachchi, C.

2017-11-01

The hyperfine coupling constants of neutron deficient 53Fe were deduced from the atomic hyperfine spectrum of the 3 d64 s25D4↔3 d64 s 4 p 5F5 transition, measured using the bunched-beam collinear laser spectroscopy technique. The low-energy 53Fe beam was produced by projectile-fragmentation reactions followed by gas stopping, and used for the first time for laser spectroscopy. Ground state magnetic-dipole and electric-quadrupole moments were determined as μ =-0.65 (1 ) μN and Q =+35 (15 ) e2fm2 , respectively. The multiconfiguration Dirac-Fock method was used to calculate the electric field gradient to deduce Q from the quadrupole hyperfine coupling constant, since the quadrupole coupling constant has not been determined for any Fe isotopes. Both experimental values agree well with nuclear shell model calculations using the GXPF1A effective interaction performed in a full f p shell model space, which support the soft nature of the 56Ni nucleus.

Neural Correlates of Early Sound Encoding and their Relationship to Speech-in-Noise Perception

PubMed Central

Coffey, Emily B. J.; Chepesiuk, Alexander M. P.; Herholz, Sibylle C.; Baillet, Sylvain; Zatorre, Robert J.

2017-01-01

Speech-in-noise (SIN) perception is a complex cognitive skill that affects social, vocational, and educational activities. Poor SIN ability particularly affects young and elderly populations, yet varies considerably even among healthy young adults with normal hearing. Although SIN skills are known to be influenced by top-down processes that can selectively enhance lower-level sound representations, the complementary role of feed-forward mechanisms and their relationship to musical training is poorly understood. Using a paradigm that minimizes the main top-down factors that have been implicated in SIN performance such as working memory, we aimed to better understand how robust encoding of periodicity in the auditory system (as measured by the frequency-following response) contributes to SIN perception. Using magnetoencephalograpy, we found that the strength of encoding at the fundamental frequency in the brainstem, thalamus, and cortex is correlated with SIN accuracy. The amplitude of the slower cortical P2 wave was previously also shown to be related to SIN accuracy and FFR strength; we use MEG source localization to show that the P2 wave originates in a temporal region anterior to that of the cortical FFR. We also confirm that the observed enhancements were related to the extent and timing of musicianship. These results are consistent with the hypothesis that basic feed-forward sound encoding affects SIN perception by providing better information to later processing stages, and that modifying this process may be one mechanism through which musical training might enhance the auditory networks that subserve both musical and language functions. PMID:28890684

Gas diffusion ultrabarriers on polymer substrates using Al2O3 atomic layer deposition and SiN plasma-enhanced chemical vapor deposition

NASA Astrophysics Data System (ADS)

Carcia, P. F.; McLean, R. S.; Groner, M. D.; Dameron, A. A.; George, S. M.

2009-07-01

Thin films grown by Al2O3 atomic layer deposition (ALD) and SiN plasma-enhanced chemical vapor deposition (PECVD) have been tested as gas diffusion barriers either individually or as bilayers on polymer substrates. Single films of Al2O3 ALD with thicknesses of ≥10 nm had a water vapor transmission rate (WVTR) of ≤5×10-5 g/m2 day at 38 °C/85% relative humidity (RH), as measured by the Ca test. This WVTR value was limited by H2O permeability through the epoxy seal, as determined by the Ca test for the glass lid control. In comparison, SiN PECVD films with a thickness of 100 nm had a WVTR of ˜7×10-3 g/m2 day at 38 °C/85% RH. Significant improvements resulted when the SiN PECVD film was coated with an Al2O3 ALD film. An Al2O3 ALD film with a thickness of only 5 nm on a SiN PECVD film with a thickness of 100 nm reduced the WVTR from ˜7×10-3 to ≤5×10-5 g/m2 day at 38 °C/85% RH. The reduction in the permeability for Al2O3 ALD on the SiN PECVD films was attributed to either Al2O3 ALD sealing defects in the SiN PECVD film or improved nucleation of Al2O3 ALD on SiN.

Haploinsufficiency of MeCP2-interacting transcriptional co-repressor SIN3A causes mild intellectual disability by affecting the development of cortical integrity.

PubMed

Witteveen, Josefine S; Willemsen, Marjolein H; Dombroski, Thaís C D; van Bakel, Nick H M; Nillesen, Willy M; van Hulten, Josephus A; Jansen, Eric J R; Verkaik, Dave; Veenstra-Knol, Hermine E; van Ravenswaaij-Arts, Conny M A; Wassink-Ruiter, Jolien S Klein; Vincent, Marie; David, Albert; Le Caignec, Cedric; Schieving, Jolanda; Gilissen, Christian; Foulds, Nicola; Rump, Patrick; Strom, Tim; Cremer, Kirsten; Zink, Alexander M; Engels, Hartmut; de Munnik, Sonja A; Visser, Jasper E; Brunner, Han G; Martens, Gerard J M; Pfundt, Rolph; Kleefstra, Tjitske; Kolk, Sharon M

2016-08-01

Numerous genes are associated with neurodevelopmental disorders such as intellectual disability and autism spectrum disorder (ASD), but their dysfunction is often poorly characterized. Here we identified dominant mutations in the gene encoding the transcriptional repressor and MeCP2 interactor switch-insensitive 3 family member A (SIN3A; chromosome 15q24.2) in individuals who, in addition to mild intellectual disability and ASD, share striking features, including facial dysmorphisms, microcephaly and short stature. This phenotype is highly related to that of individuals with atypical 15q24 microdeletions, linking SIN3A to this microdeletion syndrome. Brain magnetic resonance imaging showed subtle abnormalities, including corpus callosum hypoplasia and ventriculomegaly. Intriguingly, in vivo functional knockdown of Sin3a led to reduced cortical neurogenesis, altered neuronal identity and aberrant corticocortical projections in the developing mouse brain. Together, our data establish that haploinsufficiency of SIN3A is associated with mild syndromic intellectual disability and that SIN3A can be considered to be a key transcriptional regulator of cortical brain development.

Fuzzy adaptive integration scheme for low-cost SINS/GPS navigation system

NASA Astrophysics Data System (ADS)

Nourmohammadi, Hossein; Keighobadi, Jafar

2018-01-01

Due to weak stand-alone accuracy as well as poor run-to-run stability of micro-electro mechanical system (MEMS)-based inertial sensors, special approaches are required to integrate low-cost strap-down inertial navigation system (SINS) with global positioning system (GPS), particularly in long-term applications. This paper aims to enhance long-term performance of conventional SINS/GPS navigation systems using a fuzzy adaptive integration scheme. The main concept behind the proposed adaptive integration is the good performance of attitude-heading reference system (AHRS) in low-accelerated motions and its degradation in maneuvered or accelerated motions. Depending on vehicle maneuvers, gravity-based attitude angles can be intelligently utilized to improve orientation estimation in the SINS. Knowledge-based fuzzy inference system is developed for decision-making between the AHRS and the SINS according to vehicle maneuvering conditions. Inertial measurements are the main input data of the fuzzy system to determine the maneuvering level during the vehicle motions. Accordingly, appropriate weighting coefficients are produced to combine the SINS/GPS and the AHRS, efficiently. The assessment of the proposed integrated navigation system is conducted via real data in airborne tests.

Evaluation of the residual stresses in 95wt%Al2O3-5wt% SiC wear protection coating using X-Ray diffraction technique

NASA Astrophysics Data System (ADS)

Mahmoud, Adel K.; Hammoudi, Zaid S.; Student Samah Rasheed, M. Sc.

2018-02-01

This paper aims to measuring the residual stresses practically in wear protection coatings using the sin2ψ method according to X-ray diffraction technique. The wear protection coatings used in this study was composite coating 95wt% Al2O3-5wt% SiC, while bond coat was AlNi alloy produced by using flame spraying technique on the mild steel substrate. The diffraction angle, 2θ, is measured experimentally and then the lattice spacing is calculated from the diffraction angle, and the known X-ray wavelength using Bragg’s Law. Once the dspacing values are known, they can be plotted versus sin2ψ, (ψ is the tilt angle). In this paper, stress measurement of the samples that exhibit a linear behavior as in the case of a homogenous isotropic sample in a biaxial stress state is included. The plot of dspacing versus sin2ψ is a straight line which slope is proportional to stress. On the other hand, the second set of samples showed oscillatory dspacing versus sin2ψ behaviour. The oscillatory behaviour indicates the presence of inhomogeneous stress distribution. In this case the X-ray elastic constants must be used instead of Young’s modulus (E) and Poisson ratio (ν)values. These constants can be obtained from the literature for a given material and reflection combination. The value of the residual stresses for the present coating calculated was compressive stresses (-325.6758MPa).

Sinomenine attenuates renal fibrosis through Nrf2-mediated inhibition of oxidative stress and TGFβ signaling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qin, Tian

Renal fibrosis is the common feature of chronic kidney disease and mainly mediated by TGFβ-associated pro-fibrogenic signaling, which causes excessive extracellular matrix accumulation and successive loss of kidney functions. Sinomenine (SIN), an alkaloid derived from medicinal herb extensively used in treatment of rheumatoid arthritis and various inflammatory disorders, displays renal protective properties in experimental animals; however its pharmacological potency against renal fibrosis is not explored. In this study we report that SIN possesses strong anti-renal fibrosis functions in kidney cell and in mouse fibrotic kidney. SIN beneficially modulated the pro-fibrogenic protein expression in TGFβ-treated kidney cells and attenuated the renalmore » fibrotic pathogenesis incurred by unilateral ureteral obstruction (UUO), which correlated with its activation of Nrf2 signaling - the key defender against oxidative stress with anti-fibrotic potentials. Further investigation on its regulation of Nrf2 downstream events revealed that SIN significantly balanced oxidative stress via improving the expression and activity of anti-oxidant and detoxifying enzymes, and interrupted the pro-fibrogenic signaling of TGFβ/Smad and Wnt/β-catenin. Even more impressively SIN achieved its anti-fibrotic activities in an Nrf2-dependent manner, suggesting that SIN regulation of Nrf2-associated anti-fibrotic activities constitutes a critical component of SIN's renoprotective functions. Collectively our studies have demonstrated a novel anti-fibrotic property of SIN and its upstream events and provided a molecular basis for SIN's potential applications in treatment of renal fibrosis-associated kidney disorders. - Highlights: • Sinomenine has strong potency of inhibiting renal fibrosis in UUO mouse kidney. • Sinomenine attenuates the expression of profibrogenic proteins. • Sinomenine balances renal fibrosis-associated oxidative stress. • Sinomenine mitigates profibrogenic signaling of TGBβ/Smad and Wnt/β-catenin. • Sinomenine exerts anti-renal fibrotic functions mainly via activating Nrf2 pathways.« less

Ultrafast Independent N-H and N-C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eckert, Sebastian; Norell, Jesper; Miedema, Piter S.

Here, the femtosecond excited-state dynamics following resonant photoexcitation enable the selective deformation of N-H and N-C chemical bonds in 2-thiopyridone in aqueous solution with optical or X-ray pulses. In combination with multiconfigurational quantum-chemical calculations, the orbital-specific electronic structure and its ultrafast dynamics accessed with resonant inelastic X-ray scattering at the N 1s level using synchrotron radiation and the soft X-ray free-electron laser LCLS provide direct evidence for this controlled photoinduced molecular deformation and its ultrashort timescale.

Ultrafast Independent N-H and N-C Bond Deformation Investigated with Resonant Inelastic X-Ray Scattering

DOE PAGES

Eckert, Sebastian; Norell, Jesper; Miedema, Piter S.; ...

2017-04-04

Here, the femtosecond excited-state dynamics following resonant photoexcitation enable the selective deformation of N-H and N-C chemical bonds in 2-thiopyridone in aqueous solution with optical or X-ray pulses. In combination with multiconfigurational quantum-chemical calculations, the orbital-specific electronic structure and its ultrafast dynamics accessed with resonant inelastic X-ray scattering at the N 1s level using synchrotron radiation and the soft X-ray free-electron laser LCLS provide direct evidence for this controlled photoinduced molecular deformation and its ultrashort timescale.

Hydrogen atom abstraction from aldehydes - OH + H2CO and O + H2CO

NASA Technical Reports Server (NTRS)

Dupuis, M.; Lester, W. A., Jr.

1984-01-01

The essential features of the potential energy surfaces governing hydrogen abstraction from formaldehyde by oxygen atom and hydroxyl radical have been characterized with ab inito multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions. The results are consistent with a very small activation energy for the OH + H2CO reaction, and an activation energy of a few kcal/mol for the O + H2CO reaction. In the transition state structure of both systems, the attacking oxygen atom is nearly collinear with the attacked CH bond.

In-Flight Alignment Using H ∞ Filter for Strapdown INS on Aircraft

PubMed Central

Pei, Fu-Jun; Liu, Xuan; Zhu, Li

2014-01-01

In-flight alignment is an effective way to improve the accuracy and speed of initial alignment for strapdown inertial navigation system (INS). During the aircraft flight, strapdown INS alignment was disturbed by lineal and angular movements of the aircraft. To deal with the disturbances in dynamic initial alignment, a novel alignment method for SINS is investigated in this paper. In this method, an initial alignment error model of SINS in the inertial frame is established. The observability of the system is discussed by piece-wise constant system (PWCS) theory and observable degree is computed by the singular value decomposition (SVD) theory. It is demonstrated that the system is completely observable, and all the system state parameters can be estimated by optimal filter. Then a H ∞ filter was designed to resolve the uncertainty of measurement noise. The simulation results demonstrate that the proposed algorithm can reach a better accuracy under the dynamic disturbance condition. PMID:24511300

Computation of the Quantities Describing the Lunar Librations in the Astronomical Almanac

DTIC Science & Technology

2010-08-01

this system ~e ( COS( -(3) cost >. + 180’ - tt)) cost -(3) sine>. + 180’ - tt) sin(-(3) , (1) Consid~r neXt, point M referred to axes OX’’z’ iIi...now write (7) as the three equl\\tions " cos b cos(1 + LM - tt) = cosj3 cost >. - tt - N) cos b sin(1 + LM - tt) ,= cos Lcosj3si,n(>’,- tt -’N) ,- sin...8217?’~ on . .the sel~~~centric sphere. The geocentric right ascension and declination of the Moon are 0:, 0 and so the right ascension and declination of

Biofunctionalized silicon nitride platform for sensing applications.

PubMed

Hoi, Hiofan; Rezaie, Salva S; Gong, Lu; Sen, Payel; Zeng, Hongbo; Montemagno, Carlo; Gupta, Manisha

2018-04-15

Silicon nitride (SiN x ) based biosensors have the potential to converge on the technological achievements of semiconductor microfabrication and biotechnology. Development of biofunctionalized SiN x surface and its integration with other devices will allow us to integrate the biosensing capability with probe control, data acquisition and data processing. Here we use the hydrogen plasma generated by inductively coupled plasma-reactive ion etching (ICP-RIE) technique to produce amino-functionality on the surface of SiN x which can then be readily used for biomolecule immobilization. ICP-RIE produces high-density hydrogen ions/radicals at low energy, which produces high-density amino group on the SiN x surface within a short duration of time and with minimal surface damage. In this work, we have demonstrated selective amination of SiN x surface as compared to Si surface. The as-activated SiN x surface can be readily biofunctionalized with both protein and oligonucleotide through covalent immobilization. N-5-azido-2-nitrobenzoyloxysuccinimide, a photoactivable amino reactive bifunctional crosslinker, was used and greater than 90% surface coverage was achieved for protein immobilization. In addition, ssDNA immobilization and hybridization with its complemented strand was shown. Thus, we demonstrate a uniform, reliable, fast and economical technique for creating biofunctionalized SiN x surface that can be used for developing compact high-sensitivity biosensors. Copyright © 2017 Elsevier B.V. All rights reserved.

Silicon Nitride Deposition for Flexible Organic Electronic Devices by VHF (162 MHz)-PECVD Using a Multi-Tile Push-Pull Plasma Source.

PubMed

Kim, Ki Seok; Kim, Ki Hyun; Ji, You Jin; Park, Jin Woo; Shin, Jae Hee; Ellingboe, Albert Rogers; Yeom, Geun Young

2017-10-19

Depositing a barrier film for moisture protection without damage at a low temperature is one of the most important steps for organic-based electronic devices. In this study, the authors investigated depositing thin, high-quality SiN x film on organic-based electronic devices, specifically, very high-frequency (162 MHz) plasma-enhanced chemical vapor deposition (VHF-PECVD) using a multi-tile push-pull plasma source with a gas mixture of NH 3 /SiH 4 at a low temperature of 80 °C. The thin deposited SiN x film exhibited excellent properties in the stoichiometry, chemical bonding, stress, and step coverage. Thin film quality and plasma damage were investigated by the water vapor transmission rate (WVTR) and by electrical characteristics of organic light-emitting diode (OLED) devices deposited with SiN x , respectively. The thin deposited SiN x film exhibited a low WVTR of 4.39 × 10 -4  g (m 2 · day) -1 for a single thin (430 nm thick) film SiN x and the electrical characteristics of OLED devices before and after the thin SiN x film deposition on the devices did not change, which indicated no electrical damage during the deposition of SiN x on the OLED device.

Measurement of sin2θefflept using e+e- pairs from γ*/Z bosons produced in p p ¯ collisions at a center-of-momentum energy of 1.96 TeV

NASA Astrophysics Data System (ADS)

Aaltonen, T.; Amerio, S.; Amidei, D.; Anastassov, A.; Annovi, A.; Antos, J.; Apollinari, G.; Appel, J. A.; Arisawa, T.; Artikov, A.; Asaadi, J.; Ashmanskas, W.; Auerbach, B.; Aurisano, A.; Azfar, F.; Badgett, W.; Bae, T.; Barbaro-Galtieri, A.; Barnes, V. E.; Barnett, B. A.; Barria, P.; Bartos, P.; Bauce, M.; Bedeschi, F.; Behari, S.; Bellettini, G.; Bellinger, J.; Benjamin, D.; Beretvas, A.; Bhatti, A.; Bland, K. R.; Blumenfeld, B.; Bocci, A.; Bodek, A.; Bortoletto, D.; Boudreau, J.; Boveia, A.; Brigliadori, L.; Bromberg, C.; Brucken, E.; Budagov, J.; Budd, H. S.; Burkett, K.; Busetto, G.; Bussey, P.; Butti, P.; Buzatu, A.; Calamba, A.; Camarda, S.; Campanelli, M.; Canelli, F.; Carls, B.; Carlsmith, D.; Carosi, R.; Carrillo, S.; Casal, B.; Casarsa, M.; Castro, A.; Catastini, P.; Cauz, D.; Cavaliere, V.; Cerri, A.; Cerrito, L.; Chen, Y. C.; Chertok, M.; Chiarelli, G.; Chlachidze, G.; Cho, K.; Chokheli, D.; Clark, A.; Clarke, C.; Convery, M. E.; Conway, J.; Corbo, M.; Cordelli, M.; Cox, C. A.; Cox, D. J.; Cremonesi, M.; Cruz, D.; Cuevas, J.; Culbertson, R.; d'Ascenzo, N.; Datta, M.; de Barbaro, P.; Demortier, L.; Deninno, M.; D'Errico, M.; Devoto, F.; Di Canto, A.; Di Ruzza, B.; Dittmann, J. R.; Donati, S.; D'Onofrio, M.; Dorigo, M.; Driutti, A.; Ebina, K.; Edgar, R.; Erbacher, R.; Errede, S.; Esham, B.; Farrington, S.; Fernández Ramos, J. P.; Field, R.; Flanagan, G.; Forrest, R.; Franklin, M.; Freeman, J. C.; Frisch, H.; Funakoshi, Y.; Galloni, C.; Garfinkel, A. F.; Garosi, P.; Gerberich, H.; Gerchtein, E.; Giagu, S.; Giakoumopoulou, V.; Gibson, K.; Ginsburg, C. M.; Giokaris, N.; Giromini, P.; Glagolev, V.; Glenzinski, D.; Gold, M.; Goldin, D.; Golossanov, A.; Gomez, G.; Gomez-Ceballos, G.; Goncharov, M.; González López, O.; Gorelov, I.; Goshaw, A. T.; Goulianos, K.; Gramellini, E.; Grosso-Pilcher, C.; Guimaraes da Costa, J.; Hahn, S. R.; Han, J. Y.; Happacher, F.; Hara, K.; Hare, M.; Harr, R. F.; Harrington-Taber, T.; Hatakeyama, K.; Hays, C.; Heinrich, J.; Herndon, M.; Hocker, A.; Hong, Z.; Hopkins, W.; Hou, S.; Hughes, R. E.; Husemann, U.; Hussein, M.; Huston, J.; Introzzi, G.; Iori, M.; Ivanov, A.; James, E.; Jang, D.; Jayatilaka, B.; Jeon, E. J.; Jindariani, S.; Jones, M.; Joo, K. K.; Jun, S. Y.; Junk, T. R.; Kambeitz, M.; Kamon, T.; Karchin, P. E.; Kasmi, A.; Kato, Y.; Ketchum, W.; Keung, J.; Kilminster, B.; Kim, D. H.; Kim, H. S.; Kim, J. E.; Kim, M. J.; Kim, S. H.; Kim, S. B.; Kim, Y. J.; Kim, Y. K.; Kimura, N.; Kirby, M.; Kondo, K.; Kong, D. J.; Konigsberg, J.; Kotwal, A. V.; Kreps, M.; Kroll, J.; Kruse, M.; Kuhr, T.; Kurata, M.; Laasanen, A. T.; Lammel, S.; Lancaster, M.; Lannon, K.; Latino, G.; Lee, H. S.; Lee, J. S.; Leo, S.; Leone, S.; Lewis, J. D.; Limosani, A.; Lipeles, E.; Lister, A.; Liu, Q.; Liu, T.; Lockwitz, S.; Loginov, A.; Lucchesi, D.; Lucà, A.; Lueck, J.; Lujan, P.; Lukens, P.; Lungu, G.; Lys, J.; Lysak, R.; Madrak, R.; Maestro, P.; Malik, S.; Manca, G.; Manousakis-Katsikakis, A.; Marchese, L.; Margaroli, F.; Marino, P.; Matera, K.; Mattson, M. E.; Mazzacane, A.; Mazzanti, P.; McNulty, R.; Mehta, A.; Mehtala, P.; Mesropian, C.; Miao, T.; Mietlicki, D.; Mitra, A.; Miyake, H.; Moed, S.; Moggi, N.; Moon, C. S.; Moore, R.; Morello, M. J.; Mukherjee, A.; Muller, Th.; Murat, P.; Mussini, M.; Nachtman, J.; Nagai, Y.; Naganoma, J.; Nakano, I.; Napier, A.; Nett, J.; Nigmanov, T.; Nodulman, L.; Noh, S. Y.; Norniella, O.; Oakes, L.; Oh, S. H.; Oh, Y. D.; Okusawa, T.; Orava, R.; Ortolan, L.; Pagliarone, C.; Palencia, E.; Palni, P.; Papadimitriou, V.; Parker, W.; Pauletta, G.; Paulini, M.; Paus, C.; Phillips, T. J.; Piacentino, G.; Pianori, E.; Pilot, J.; Pitts, K.; Plager, C.; Pondrom, L.; Poprocki, S.; Potamianos, K.; Pranko, A.; Prokoshin, F.; Ptohos, F.; Punzi, G.; Redondo Fernández, I.; Renton, P.; Rescigno, M.; Rimondi, F.; Ristori, L.; Robson, A.; Rodriguez, T.; Rolli, S.; Ronzani, M.; Roser, R.; Rosner, J. L.; Ruffini, F.; Ruiz, A.; Russ, J.; Rusu, V.; Sakumoto, W. K.; Sakurai, Y.; Santi, L.; Sato, K.; Saveliev, V.; Savoy-Navarro, A.; Schlabach, P.; Schmidt, E. E.; Schwarz, T.; Scodellaro, L.; Scuri, F.; Seidel, S.; Seiya, Y.; Semenov, A.; Sforza, F.; Shalhout, S. Z.; Shears, T.; Shepard, P. F.; Shimojima, M.; Shochet, M.; Shreyber-Tecker, I.; Simonenko, A.; Sliwa, K.; Smith, J. R.; Snider, F. D.; Song, H.; Sorin, V.; St. Denis, R.; Stancari, M.; Stentz, D.; Strologas, J.; Sudo, Y.; Sukhanov, A.; Suslov, I.; Takemasa, K.; Takeuchi, Y.; Tang, J.; Tecchio, M.; Teng, P. K.; Thom, J.; Thomson, E.; Thukral, V.; Toback, D.; Tokar, S.; Tollefson, K.; Tomura, T.; Tonelli, D.; Torre, S.; Torretta, D.; Totaro, P.; Trovato, M.; Ukegawa, F.; Uozumi, S.; Vázquez, F.; Velev, G.; Vellidis, C.; Vernieri, C.; Vidal, M.; Vilar, R.; Vizán, J.; Vogel, M.; Volpi, G.; Wagner, P.; Wallny, R.; Wang, S. M.; Waters, D.; Wester, W. C.; Whiteson, D.; Wicklund, A. B.; Wilbur, S.; Williams, H. H.; Wilson, J. S.; Wilson, P.; Winer, B. L.; Wittich, P.; Wolbers, S.; Wolfe, H.; Wright, T.; Wu, X.; Wu, Z.; Yamamoto, K.; Yamato, D.; Yang, T.; Yang, U. K.; Yang, Y. C.; Yao, W.-M.; Yeh, G. P.; Yi, K.; Yoh, J.; Yorita, K.; Yoshida, T.; Yu, G. B.; Yu, I.; Zanetti, A. M.; Zeng, Y.; Zhou, C.; Zucchelli, S.; CDF Collaboration

2016-06-01

At the Fermilab Tevatron proton-antiproton (p p ¯) collider, Drell-Yan lepton pairs are produced in the process p p ¯→e+e-+X through an intermediate γ*/Z boson. The forward-backward asymmetry in the polar-angle distribution of the e- as a function of the e+e--pair mass is used to obtain sin2θefflept, the effective leptonic determination of the electroweak-mixing parameter sin2θW. The measurement sample, recorded by the Collider Detector at Fermilab (CDF), corresponds to 9.4 fb-1 of integrated luminosity from p p ¯ collisions at a center-of-momentum energy of 1.96 TeV, and is the full CDF Run II data set. The value of sin2θefflept is found to be 0.23248 ±0.00053 . The combination with the previous CDF measurement based on μ+μ- pairs yields sin2θefflept=0.23221±0.00046 . This result, when interpreted within the specified context of the standard model assuming sin2θW=1 - MW2/MZ2 and that the W - and Z -boson masses are on-shell, yields sin2θW=0.22400 ±0.00045 , or equivalently a W -boson mass of 80.328 ±0.024 GeV /c2 .

Ultralow power switching in a silicon-rich SiNy/SiNx double-layer resistive memory device.

PubMed

Kim, Sungjun; Chang, Yao-Feng; Kim, Min-Hwi; Bang, Suhyun; Kim, Tae-Hyeon; Chen, Ying-Chen; Lee, Jong-Ho; Park, Byung-Gook

2017-07-26

Here we demonstrate low-power resistive switching in a Ni/SiN y /SiN x /p ++ -Si device by proposing a double-layered structure (SiN y /SiN x ), where the two SiN layers have different trap densities. The LRS was measured to be as low as 1 nA at a voltage of 1 V, because the SiN x layer maintains insulating properties for the LRS. The single-layered device suffers from uncontrollability of the conducting path, accompanied by the inherent randomness of switching parameters, weak immunity to breakdown during the reset process, and a high operating current. On the other hand, for a double-layered device, the effective conducting path in each layer, which can determine the operating current, can be well controlled by the I CC during the initial forming and set processes. A one-step forming and progressive reset process is observed for a low-power mode, which differs from the high-power switching mode that shows a two-step forming and reset process. Moreover, nonlinear behavior in the LRS, whose origin can be attributed to the P-F conduction and F-N tunneling driven by abundant traps in the silicon-rich SiN x layer, would be beneficial for next-generation nonvolatile memory applications by using a conventional passive SiN x layer as an active dielectric.

Stress engineering in GaN structures grown on Si(111) substrates by SiN masking layer application

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szymański, Tomasz, E-mail: tomasz.szymanski@pwr.edu.pl; Wośko, Mateusz; Paszkiewicz, Bogdan

2015-07-15

GaN layers without and with an in-situ SiN mask were grown by using metal organic vapor phase epitaxy for three different approaches used in GaN on silicon(111) growth, and the physical and optical properties of the GaN layers were studied. For each approach applied, GaN layers of 1.4 μm total thickness were grown, using silan SiH{sub 4} as Si source in order to grow Si{sub x}N{sub x} masking layer. The optical micrographs, scanning electron microscope images, and atomic force microscope images of the grown samples revealed cracks for samples without SiN mask, and micropits, which were characteristic for the samples grownmore » with SiN mask. In situ reflectance signal traces were studied showing a decrease of layer coalescence time and higher degree of 3D growth mode for samples with SiN masking layer. Stress measurements were conducted by two methods—by recording micro-Raman spectra and ex-situ curvature radius measurement—additionally PLs spectra were obtained revealing blueshift of PL peak positions with increasing stress. The authors have shown that a SiN mask significantly improves physical and optical properties of GaN multilayer systems reducing stress in comparison to samples grown applying the same approaches but without SiN masking layer.« less

Modeling Photoelectron Spectra of CuO, Cu2O, and CuO2 Anions with Equation-of-Motion Coupled-Cluster Methods: An Adventure in Fock Space.

PubMed

Orms, Natalie; Krylov, Anna I

2018-04-12

The experimental photoelectron spectra of di- and triatomic copper oxide anions have been reported previously. We present an analysis of the experimental spectra of the CuO - , Cu 2 O - , and CuO 2 - anions using equation-of-motion coupled-cluster (EOM-CC) methods. The open-shell electronic structure of each molecule demands a unique combination of EOM-CC methods to achieve an accurate and balanced representation of the multiconfigurational anionic- and neutral-state manifolds. Analysis of the Dyson orbitals associated with photodetachment from CuO - reveals the strong non-Koopmans character of the CuO states. For the lowest detachment energy, a good agreement between theoretical and experimental values is obtained with CCSD(T) (coupled-cluster with single and double excitations and perturbative account of triple excitations). The (T) correction is particularly important for Cu 2 O - . Use of a relativistic pseudopotential and matching basis set improves the quality of results in most cases. EOM-DIP-CCSD analysis of the low-lying states of CuO 2 - reveals multiple singlet and triplet anionic states near the triplet ground state, adding an extra layer of complexity to the interpretation of the experimental CuO 2 - photoelectron spectrum.

Magnetic heading reference

NASA Technical Reports Server (NTRS)

Garner, H. D. (Inventor)

1983-01-01

Devices are disclosed for vectorially summing two signals. In a first embodiment, the vectorial summation is implemented by a mechanical sin/cos mechanism in which a crank drives two linear potentiometers out of phase. In a second embodiment, a polarized light resolver generates the sin and cos functions. In a third embodiment, a printed circuit resolver generates the sin and cos functions.

Effective Collision Strengths for Fine-structure Transitions in Si VII

NASA Astrophysics Data System (ADS)

Sossah, A. M.; Tayal, S. S.

2014-05-01

The effective collision strengths for electron-impact excitation of fine-structure transitions in Si VII are calculated as a function of electron temperature in the range 5000-2,000,000 K. The B-spline Breit-Pauli R-matrix method has been used to calculate collision strengths by electron impact. The target wave functions have been obtained using the multi-configuration Hartree-Fock method with term-dependent non-orthogonal orbitals. The 92 fine-structure levels belonging to the 46 LS states of 2s 22p 4, 2s2p 5, 2p 6, 2s 22p 33s, 2s 22p 33p, 2s 22p 33d, and 2s2p 43s configurations are included in our calculations of oscillator strengths and collision strengths. There are 4186 possible fine-structure allowed and forbidden transitions among the 92 levels. The present excitation energies, oscillator strengths, and collision strengths have been compared with previous theoretical results and available experimental data. Generally, a good agreement is found with the 6 LS-state close-coupling approximation results of Butler & Zeippen and the 44 LS-state distorted wave calculation of Bhatia & Landi.

Time-dependent quantum chemistry of laser driven many-electron molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen-Dang, Thanh-Tung; Couture-Bienvenue, Étienne; Viau-Trudel, Jérémy

2014-12-28

A Time-Dependent Configuration Interaction approach using multiple Feshbach partitionings, corresponding to multiple ionization stages of a laser-driven molecule, has recently been proposed [T.-T. Nguyen-Dang and J. Viau-Trudel, J. Chem. Phys. 139, 244102 (2013)]. To complete this development toward a fully ab-initio method for the calculation of time-dependent electronic wavefunctions of an N-electron molecule, we describe how tools of multiconfiguration quantum chemistry such as the management of the configuration expansion space using Graphical Unitary Group Approach concepts can be profitably adapted to the new context, that of time-resolved electronic dynamics, as opposed to stationary electronic structure. The method is applied tomore » calculate the detailed, sub-cycle electronic dynamics of BeH{sub 2}, treated in a 3–21G bound-orbital basis augmented by a set of orthogonalized plane-waves representing continuum-type orbitals, including its ionization under an intense λ = 800 nm or λ = 80 nm continuous-wave laser field. The dynamics is strongly non-linear at the field-intensity considered (I ≃ 10{sup 15} W/cm{sup 2}), featuring important ionization of an inner-shell electron and strong post-ionization bound-electron dynamics.« less

Bonding and structure of copper nitrenes.

PubMed

Cundari, Thomas R; Dinescu, Adriana; Kazi, Abul B

2008-11-03

Copper nitrenes are of interest as intermediates in the catalytic aziridination of olefins and the amination of C-H bonds. However, despite advances in the isolation and study of late-transition-metal multiply bonded complexes, a bona fide structurally characterized example of a terminal copper nitrene has, to our knowledge, not been reported. In anticipation of such a report, terminal copper nitrenes are studied from a computational perspective. The nitrene complexes studied here are of the form (beta-diketiminate)Cu(NPh). Density functional theory (DFT), complete active space self-consistent-field (CASSCF) electronic structure techniques, and hybrid quantum mechanical/molecular mechanical (QM/MM) methods are employed to study such species. While DFT methods indicate that a triplet (S = 1) is the ground state, CASSCF calculations indicate that a singlet (S = 0) is the ground state, with only a small energy gap between the singlet and triplet. Moreover, the ground-state (open-shell) singlet copper nitrene is found to be highly multiconfigurational (i.e., biradical) and to possess a bent geometry about the nitrene nitrogen, contrasting with the linear nitrene geometry of the triplet copper nitrenes. CASSCF calculations also reveal the existence of a closed-shell singlet state with some degree of multiple bonding character for the copper-nitrene bond.

Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole

NASA Astrophysics Data System (ADS)

Li, Shaohong L.; Truhlar, Donald G.

2017-02-01

Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are constructed in a diabatic representation based on electronic structure calculations including dynamic correlation. They cover all 42 internal degrees of freedom and a wide range of geometries including the Franck-Condon region and the reaction valley along the breaking S-CH3 bond with the full ranges of the torsion angles. The parameters in the PESs and couplings are fitted to the results of smooth diabatic electronic structure calculations including dynamic electron correlation by the extended multi-configurational quasi-degenerate perturbation theory method for the adiabatic state energies followed by diabatization by the fourfold way. The fit is accomplished by the anchor points reactive potential method with two reactive coordinates and 40 nonreactive degrees of freedom, where the anchor-point force fields are obtained with a locally modified version of the QuickFF package. The PESs and couplings are suitable for study of the topography of the trilayer potential energy landscape and for electronically nonadiabatic molecular dynamics simulations of the photodissociation of the S-CH3 bond.

Lithography-based fabrication of nanopore arrays in freestanding SiN and graphene membranes

NASA Astrophysics Data System (ADS)

Verschueren, Daniel V.; Yang, Wayne; Dekker, Cees

2018-04-01

We report a simple and scalable technique for the fabrication of nanopore arrays on freestanding SiN and graphene membranes based on electron-beam lithography and reactive ion etching. By controlling the dose of the single-shot electron-beam exposure, circular nanopores of any size down to 16 nm in diameter can be fabricated in both materials at high accuracy and precision. We demonstrate the sensing capabilities of these nanopores by translocating dsDNA through pores fabricated using this method, and find signal-to-noise characteristics on par with transmission-electron-microscope-drilled nanopores. This versatile lithography-based approach allows for the high-throughput manufacturing of nanopores and can in principle be used on any substrate, in particular membranes made out of transferable two-dimensional materials.

Impacts of Thermal Atomic Layer-Deposited AlN Passivation Layer on GaN-on-Si High Electron Mobility Transistors.

PubMed

Zhao, Sheng-Xun; Liu, Xiao-Yong; Zhang, Lin-Qing; Huang, Hong-Fan; Shi, Jin-Shan; Wang, Peng-Fei

2016-12-01

Thermal atomic layer deposition (ALD)-grown AlN passivation layer is applied on AlGaN/GaN-on-Si HEMT, and the impacts on drive current and leakage current are investigated. The thermal ALD-grown 30-nm amorphous AlN results in a suppressed off-state leakage; however, its drive current is unchanged. It was also observed by nano-beam diffraction method that thermal ALD-amorphous AlN layer barely enhanced the polarization. On the other hand, the plasma-enhanced chemical vapor deposition (PECVD)-deposited SiN layer enhanced the polarization and resulted in an improved drive current. The capacitance-voltage (C-V) measurement also indicates that thermal ALD passivation results in a better interface quality compared with the SiN passivation.

A Performance and Plume Comparison of Xenon and Krypton Propellant on the SPT-100

DTIC Science & Technology

2012-07-20

2 2 )sin()cos()()( )cos(     dvmr vmT mvm      dvvf vdvvf v )( )(     2/ 2/ 2 2/ 2/ 2 )sin()( )sin()()(       dmr

Constructing a Counternarrative: Students Informing Now (S.I.N.) Reframes Immigration and Education in the United States

ERIC Educational Resources Information Center

Dominguez, Neidi; Duarte, Yazmin; Espinosa, Pedro Joel; Martinez, Luis; Nygreen, Kysa; Perez, Renato; Ramirez, Izel; Saba, Mariella

2009-01-01

The work of Students Informing Now (S.I.N.), an immigrant student organization at the University of California, Santa Cruz, is described in this column. The authors argue that S.I.N.'s diverse activities and textual products construct a counternarrative that challenges and reframes the debate on undocumented students and immigration. Focusing on…

Strategies to alleviate original antigenic sin responses to influenza viruses.

PubMed

Kim, Jin Hyang; Davis, William G; Sambhara, Suryaprakash; Jacob, Joshy

2012-08-21

Original antigenic sin is a phenomenon wherein sequential exposure to closely related influenza virus variants reduces antibody (Ab) response to novel antigenic determinants in the second strain and, consequently, impairs the development of immune memory. This could pose a risk to the development of immune memory in persons previously infected with or vaccinated against influenza. Here, we explored strategies to overcome original antigenic sin responses in mice sequentially exposed to two closely related hemagglutinin 1 neuraminidase 1 (H1N1) influenza strains A/PR/8/34 and A/FM/1/47. We found that dendritic cell-activating adjuvants [Bordetella pertussis toxin (PT) or CpG ODN or a squalene-based oil-in-water nanoemulsion (NE)], upon administration during the second viral exposure, completely protected mice from a lethal challenge and enhanced neutralizing-Ab titers against the second virus. Interestingly, PT and NE adjuvants when administered during the first immunization even prevented original antigenic sin in subsequent immunization without any adjuvants. As an alternative to using adjuvants, we also found that repeated immunization with the second viral strain relieved the effects of original antigenic sin. Taken together, our studies provide at least three ways of overcoming original antigenic sin.

Influence of barrier absorption properties on laser patterning thin organic films

NASA Astrophysics Data System (ADS)

Naithani, Sanjeev; Mandamparambil, Rajesh; van Assche, Ferdie; Schaubroeck, David; Fledderus, Henri; Prenen, An; Van Steenberge, Geert; Vanfleteren, Jan

2012-06-01

This paper presents a study of selective ablation of thin organic films (LEP- Light Emitting Polymer, PEDOT:PSS- Poly 3,4-ethylenedioxythiophene: polystyrene sulfonate) by using 248 nm Excimer laser, on various kinds of multilayered SiN barrier foils for the development of Organic Light Emitting Diodes (OLED). Different Silicon Nitride (SiN) barrier foils with dedicated absorption spectra are taken into account for this purpose. The drive for looking into different types of SiN originates from the fact that the laser selective removal of a polymer without damage to the barrier layer underneath is challenging in the dynamic laser processing of thin films. The barrier is solely responsible for the proper encapsulation of the OLED stack. The main limitation of current OLED design is its shorter life span, which is directly related to the moisture or water permeation into the stack, leading to black spots. An optimization of laser parameters like fluence and number of shots has been carried out for the various types of SiN barrier foils. We are able to obtain a wider working process window for the selective removal of LEP and PEDOT:PSS from SiN barrier, by variation of the different types of SiN.

Lineage-specific SoxR-mediated Regulation of an Endoribonuclease Protects Non-enteric Bacteria from Redox-active Compounds*

PubMed Central

Kim, Jisun; Park, Chulwoo; Imlay, James A.; Park, Woojun

2017-01-01

Bacteria use redox-sensitive transcription factors to coordinate responses to redox stress. The [2Fe-2S] cluster-containing transcription factor SoxR is particularly tuned to protect cells against redox-active compounds (RACs). In enteric bacteria, SoxR is paired with a second transcription factor, SoxS, that activates downstream effectors. However, SoxS is absent in non-enteric bacteria, raising questions as to how SoxR functions. Here, we first show that SoxR of Acinetobacter oleivorans displayed similar activation profiles in response to RACs as did its homolog from Escherichia coli but controlled a different set of target genes, including sinE, which encodes an endoribonuclease. Expression, gel mobility shift, and mutational analyses indicated that sinE is a direct target of SoxR. Redox potentials and permeability of RACs determined optimal sinE induction. Bioinformatics suggested that only a few γ- and β-proteobacteria might have SoxR-regulated sinE. Purified SinE, in the presence of Mg2+ ions, degrades rRNAs, thus inhibiting protein synthesis. Similarly, pretreatment of cells with RACs demonstrated a role for SinE in promoting persistence in the presence of antibiotics that inhibit protein synthesis. Our data improve our understanding of the physiology of soil microorganisms by suggesting that both non-enteric SoxR and its target SinE play protective roles in the presence of RACs and antibiotics. PMID:27895125

Development and preliminary validation of a measure of social inclusion for use in people with mental health problems: the SInQUE.

PubMed

Mezey, Gillian; White, Sarah; Thachil, Ajoy; Berg, Rachel; Kallumparam, Sen; Nasiruddin, Omar; Wright, Christine; Killaspy, Helen

2013-08-01

Social exclusion can be both a cause and a consequence of mental health problems. Socially inclusive practice by mental health professionals can mitigate against the stigmatizing and excluding effects of severe mental illness. To develop and test the validity of a measure of social inclusion for individuals with severe mental illness - the Social Inclusion Questionnaire User Experience (SInQUE). The domains of the SInQUE were chosen to reflect the domains of social inclusion identified in the Poverty and Social Exclusion Survey. Patients with severe mental illness were recruited from rehabilitation, general and forensic psychiatric services and were asked to complete the questionnaire in an individual interview with a researcher. Sixty six patients with schizophrenia and schizoaffective disorder completed the SInQUE, alongside measures of psychiatric symptoms, needs and quality of life, to assess its acceptability, and concurrent and construct (convergent and discriminant) validity. The SInQUE took 45 minutes to complete and was found to have good concurrent and discriminant validity. Convergent validity was established for two domains: social integration and productivity. Preliminary findings suggest that the SInQUE may be a useful tool for assessing and monitoring social inclusion in individuals with severe mental illness. It has construct and concurrent validity with measures of unmet need and quality of life in this group. Further testing of the reliability of the SInQUE on a larger population is indicated.

Theoretical hyperfine structures of 19F i and 17O i

NASA Astrophysics Data System (ADS)

Aourir, Nouria; Nemouchi, Messaoud; Godefroid, Michel; Jönsson, Per

2018-03-01

Multiconfiguration Hartree-Fock (MCHF) and multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations are performed for the 2 p5P2o , 2 p4(3P ) 3 s 4P , 2 p4(3P ) 3 s 2P , and 2 p4(3P ) 3 p 4So states of 19F i to determine their hyperfine constants. Several computing strategies are considered to investigate electron correlation and relativistic effects. High-order correlation contributions are included in MCHF calculations based on single and double multireference expansions. The largest components of the single reference MCHF wave functions are selected to define the multireference (MR) sets. In this scheme, relativistic corrections are evaluated in the Breit-Pauli approximation. A similar strategy is used for the calculation of MCDHF relativistic wave functions and hyperfine parameters. While correlation and relativistic corrections are found to be rather small for the ground state, we highlight large relativistic effects on the hyperfine constant A3 /2 of 2 p4(3P ) 3 p 4So and, to a lesser extent, on A1 /2 of 2 p4(3P ) 3 s 4P . As expected for such a light system, electron correlation effects dominate over relativity in the calculation of the hyperfine interaction of all other levels considered. We also revisit the hyperfine constants of 2 p3(4S ) 3 s S5o and 2 p3(4S ) 3 p 5P in 17O using similar strategies. The results are found to be in excellent agreement with experiment.

Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level

PubMed Central

Andruniów, Tadeusz; Ferré, Nicolas; Olivucci, Massimo

2004-01-01

We demonstrate that a “brute force” quantum chemical calculation based on an ab initio multiconfigurational second order perturbation theory approach implemented in a quantum mechanics/molecular mechanics strategy can be applied to the investigation of the excited state of the visual pigment rhodopsin (Rh) with a computational error <5 kcal·mol-1. As a consequence, the simulation of the absorption and fluorescence of Rh and its retinal chromophore in solution allows for a nearly quantitative analysis of the factors determining the properties of the protein environment. More specifically, we demonstrate that the Rh environment is more similar to the “gas phase” than to the solution environment and that the so-called “opsin shift” originates from the inability of the solvent to effectively “shield” the chromophore from its counterion. The same strategy is used to investigate three transient structures involved in the photoisomerization of Rh under the assumption that the protein cavity does not change shape during the reaction. Accordingly, the analysis of the initially relaxed excited-state structure, the conical intersection driving the excited-state decay, and the primary isolable bathorhodopsin intermediate supports a mechanism where the photoisomerization coordinate involves a “motion” reminiscent of the so-called bicycle-pedal reaction coordinate. Most importantly, it is shown that the mechanism of the ∼30 kcal·mol-1 photon energy storage observed for Rh is not consistent with a model based exclusively on the change of the electrostatic interaction of the chromophore with the protein/counterion environment. PMID:15604139

The Seven Deadly Sins of Public Outreach Programs.

ERIC Educational Resources Information Center

Miller, Kivi Leroux

2003-01-01

Lists seven approaches not to take when developing a public outreach campaign on recycling. Methods include: (1) environmental education will increase participation; (2) everyone cares about recycling; (3) guilt works; (4) keep repeating the same ads; (5) non-English speakers need translated literature; (6) scheduling workshops; and (7) kids will…

The seven sins in academic behavior in the natural sciences.

PubMed

van Gunsteren, Wilfred F

2013-01-02

"Seven deadly sins" in modern academic research and publishing can be condensed into a list ranging from poorly described experimental or computational setups to falsification of data. This Essay describes these sins and their ramifications, and serves as a code of best practice for researchers in their quest for scientific truth. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Differintegration: The One Branch of Calculus

ERIC Educational Resources Information Center

Berry, Andrew J.

2007-01-01

How might one define a functional operator D[superscript I]f(x), say for f(x) = 1 + x[superscript 2] + sin x, such that D[superscript +1](1 + x[superscript 2] + sin x) = 2x + cos x and D[superscript -1](1 + x[superscript 2] + sin x) = x + x[superscript 3]/3 - cos x? Our task in this article is to describe such an operator using a single formula…

Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

NASA Astrophysics Data System (ADS)

Lutz, Jesse J.; Duan, Xiaofeng F.; Ranasinghe, Duminda S.; Jin, Yifan; Margraf, Johannes T.; Perera, Ajith; Burggraf, Larry W.; Bartlett, Rodney J.

2018-05-01

Accurate optical characterization of the closo-Si12C12 molecule is important to guide experimental efforts toward the synthesis of nano-wires, cyclic nano-arrays, and related array structures, which are anticipated to be robust and efficient exciton materials for opto-electronic devices. Working toward calibrated methods for the description of closo-Si12C12 oligomers, various electronic structure approaches are evaluated for their ability to reproduce measured optical transitions of the SiC2, Si2Cn (n = 1-3), and Si3Cn (n = 1, 2) clusters reported earlier by Steglich and Maier [Astrophys. J. 801, 119 (2015)]. Complete-basis-limit equation-of-motion coupled-cluster (EOMCC) results are presented and a comparison is made between perturbative and renormalized non-iterative triples corrections. The effect of adding a renormalized correction for quadruples is also tested. Benchmark test sets derived from both measurement and high-level EOMCC calculations are then used to evaluate the performance of a variety of density functionals within the time-dependent density functional theory (TD-DFT) framework. The best-performing functionals are subsequently applied to predict valence TD-DFT excitation energies for the lowest-energy isomers of SinC and Sin-1C7-n (n = 4-6). TD-DFT approaches are then applied to the SinCn (n = 4-12) clusters and unique spectroscopic signatures of closo-Si12C12 are discussed. Finally, various long-range corrected density functionals, including those from the CAM-QTP family, are applied to a charge-transfer excitation in a cyclic (Si4C4)4 oligomer. Approaches for gauging the extent of charge-transfer character are also tested and EOMCC results are used to benchmark functionals and make recommendations.

Bidirectional Cardio-Respiratory Interactions in Heart Failure.

PubMed

Radovanović, Nikola N; Pavlović, Siniša U; Milašinović, Goran; Kirćanski, Bratislav; Platiša, Mirjana M

2018-01-01

We investigated cardio-respiratory coupling in patients with heart failure by quantification of bidirectional interactions between cardiac (RR intervals) and respiratory signals with complementary measures of time series analysis. Heart failure patients were divided into three groups of twenty, age and gender matched, subjects: with sinus rhythm (HF-Sin), with sinus rhythm and ventricular extrasystoles (HF-VES), and with permanent atrial fibrillation (HF-AF). We included patients with indication for implantation of implantable cardioverter defibrillator or cardiac resynchronization therapy device. ECG and respiratory signals were simultaneously acquired during 20 min in supine position at spontaneous breathing frequency in 20 healthy control subjects and in patients before device implantation. We used coherence, Granger causality and cross-sample entropy analysis as complementary measures of bidirectional interactions between RR intervals and respiratory rhythm. In heart failure patients with arrhythmias (HF-VES and HF-AF) there is no coherence between signals ( p < 0.01), while in HF-Sin it is reduced ( p < 0.05), compared with control subjects. In all heart failure groups causality between signals is diminished, but with significantly stronger causality of RR signal in respiratory signal in HF-VES. Cross-sample entropy analysis revealed the strongest synchrony between respiratory and RR signal in HF-VES group. Beside respiratory sinus arrhythmia there is another type of cardio-respiratory interaction based on the synchrony between cardiac and respiratory rhythm. Both of them are altered in heart failure patients. Respiratory sinus arrhythmia is reduced in HF-Sin patients and vanished in heart failure patients with arrhythmias. Contrary, in HF-Sin and HF-VES groups, synchrony increased, probably as consequence of some dominant neural compensatory mechanisms. The coupling of cardiac and respiratory rhythm in heart failure patients varies depending on the presence of atrial/ventricular arrhythmias and it could be revealed by complementary methods of time series analysis.

The human dark side: evolutionary psychology and original sin.

PubMed

Lee, Joseph; Theol, M

2014-04-01

Human nature has a dark side, something important to religions. Evolutionary psychology has been used to illuminate the human shadow side, although as a discipline it has attracted criticism. This article seeks to examine the evolutionary psychology's understanding of human nature and to propose an unexpected dialog with an enduring account of human evil known as original sin. Two cases are briefly considered: murder and rape. To further the exchange, numerous theoretical and methodological criticisms and replies of evolutionary psychology are explored jointly with original sin. Evolutionary psychology can partner with original sin since they share some theoretical likenesses and together they offer insights into the nature of what it means to be human.

Optimal Guidance Trajectories for a Nanosat Docking with a Non Cooperative Resident Space Object

DTIC Science & Technology

2014-03-07

12 − 3 sin 2 rref sin 2(kt)/2− (1 + cos 2iref)/8] + fx ÿ = −2(nc)ẋ− 3n2J2(R2e/2rref) sin2 iref sin(2kt) + fy z̈ = −(3c2 − 2)n2z + fz (24) where fx ...dynamics assumes three normalized controls: u = [ fx fxmax fy fymax fz fzmax ] (26) For simplicity, it is assumed that fimax = 1m/s2 for i = x, y, z...American Institute of Aeronautics and Astro - nautics, 2010. [7] G. Boyarko, O. Yakimenko, and M. Romano, Optimal rendezvous trajectories of a controlled

Resisting the therapeutic reduction: on the significance of sin.

PubMed

Delkeskamp-Hayes, Corinna

2007-01-01

Sin-talk, though politically incorrect, is indispensable. Placing human life under the "hermeneutic of sin" means acknowledging that one ought to aim flawlessly at God, and that one can fail in this endeavor. None of this can be appreciated within the contemporary post-Christian, mindset, which has attempted to reduce religion to morality and culture. In such a secular context, the guilt-feelings connected with the recognition of sin are considered to be harmful; the eternal benefit of a repentance is disregarded. Nevertheless, spirituality appears to have therapeutic benefits. Therefore attempts are made to re-locate within healthcare a religion shorn of its transcendent claims, so as then to harvest the benefits of a spirituality "saved from sin". This reduction of religiosity to its therapeutic function is nourished by a post-modern constructivist construal of religion. This article critically examines the dis-ingenuity marring such recasting, as well as the incoherence of related attempts to reduce transcendence to solidarity, and to re-shape the significance of religious rituals.

A New Polar Transfer Alignment Algorithm with the Aid of a Star Sensor and Based on an Adaptive Unscented Kalman Filter.

PubMed

Cheng, Jianhua; Wang, Tongda; Wang, Lu; Wang, Zhenmin

2017-10-23

Because of the harsh polar environment, the master strapdown inertial navigation system (SINS) has low accuracy and the system model information becomes abnormal. In this case, existing polar transfer alignment (TA) algorithms which use the measurement information provided by master SINS would lose their effectiveness. In this paper, a new polar TA algorithm with the aid of a star sensor and based on an adaptive unscented Kalman filter (AUKF) is proposed to deal with the problems. Since the measurement information provided by master SINS is inaccurate, the accurate information provided by the star sensor is chosen as the measurement. With the compensation of lever-arm effect and the model of star sensor, the nonlinear navigation equations are derived. Combined with the attitude matching method, the filter models for polar TA are designed. An AUKF is introduced to solve the abnormal information of system model. Then, the AUKF is used to estimate the states of TA. Results have demonstrated that the performance of the new polar TA algorithm is better than the state-of-the-art polar TA algorithms. Therefore, the new polar TA algorithm proposed in this paper is effectively to ensure and improve the accuracy of TA in the harsh polar environment.

A New Polar Transfer Alignment Algorithm with the Aid of a Star Sensor and Based on an Adaptive Unscented Kalman Filter

PubMed Central

Cheng, Jianhua; Wang, Tongda; Wang, Lu; Wang, Zhenmin

2017-01-01

Because of the harsh polar environment, the master strapdown inertial navigation system (SINS) has low accuracy and the system model information becomes abnormal. In this case, existing polar transfer alignment (TA) algorithms which use the measurement information provided by master SINS would lose their effectiveness. In this paper, a new polar TA algorithm with the aid of a star sensor and based on an adaptive unscented Kalman filter (AUKF) is proposed to deal with the problems. Since the measurement information provided by master SINS is inaccurate, the accurate information provided by the star sensor is chosen as the measurement. With the compensation of lever-arm effect and the model of star sensor, the nonlinear navigation equations are derived. Combined with the attitude matching method, the filter models for polar TA are designed. An AUKF is introduced to solve the abnormal information of system model. Then, the AUKF is used to estimate the states of TA. Results have demonstrated that the performance of the new polar TA algorithm is better than the state-of-the-art polar TA algorithms. Therefore, the new polar TA algorithm proposed in this paper is effectively to ensure and improve the accuracy of TA in the harsh polar environment. PMID:29065521

First oscillation analysis using neutrino and antineutrino data at T2K

NASA Astrophysics Data System (ADS)

Duffy, Kirsty

2017-09-01

We present details of the first T2K neutrino and antineutrino oscillation results, in which data collected using both a muon neutrino-enhanced neutrino beam and a muon antineutrino-enhanced neutrino beam are analysed, equating to 7.002×1020 protons on target (POT) and 7.471×1020 POT respectively. Both {ν }μ /{\\bar{ν }}μ disappearance and {ν }e/{\\bar{ν }}e appearance data are analysed using a Bayesian Markov Chain Monte Carlo method, providing the first ever sensitivity to the CP-violating phase δCP from T2K data alone. The T2K data favour near-maximal mixing, with sin2 θ 23 and Δ {m}322 consistent with previous T2K measurements, a value of sin2 θ 13 consistent with measurements by reactor experiments, and δCP close to -π/2. When fitting with T2K data alone, the 90% credible interval for δCP disfavours values around π/2: δ CP ∉ [0.38, 2.60] rad. When using a prior on sin2 2θ 13 from reactor measurements, the 90% credible interval contains δCP ∉ [-3.10, -0.17] rad, disfavouring the CP-conserving values 0 and ±π. The effect on this result of the δCP prior is also investigated and presented.

People Who Have Committed a Certain Sin Ought to Be Dead

ERIC Educational Resources Information Center

Leenaars, Antoon A.

2006-01-01

People who have committed a certain sin ought to be dead; I am a person who has committed that sin; therefore, I ought to be dead. Thus is the logic of a suicidal mind. Lester, Szaz, and others argue the "sinner" should always be allowed to kill him/herself. Shneidman, Leenaars and others do not agree. Once one knows the suicidal mind, it is easy…

S-Adenosyl-Homocysteine Is a Weakly Bound Inhibitor for a Flaviviral Methyltransferase

PubMed Central

Chen, Hui; Zhou, Bing; Brecher, Matthew; Banavali, Nilesh; Jones, Susan A.; Li, Zhong; Zhang, Jing; Nag, Dilip; Kramer, Laura D.; Ghosh, Arun K.; Li, Hongmin

2013-01-01

The methyltransferase enzyme (MTase), which catalyzes the transfer of a methyl group from S-adenosyl-methionine (AdoMet) to viral RNA, and generates S-adenosyl-homocysteine (AdoHcy) as a by-product, is essential for the life cycle of many significant human pathogen flaviviruses. Here we investigated inhibition of the flavivirus MTase by several AdoHcy-derivatives. Unexpectedly we found that AdoHcy itself barely inhibits the flavivirus MTase activities, even at high concentrations. AdoHcy was also shown to not inhibit virus growth in cell-culture. Binding studies confirmed that AdoHcy has a much lower binding affinity for the MTase than either the AdoMet co-factor, or the natural AdoMet analog inhibitor sinefungin (SIN). While AdoMet is a positively charged molecule, SIN is similar to AdoHcy in being uncharged, and only has an additional amine group that can make extra electrostatic contacts with the MTase. Molecular Mechanics Poisson-Boltzmann Sovation Area analysis on AdoHcy and SIN binding to the MTase suggests that the stronger binding of SIN may not be directly due to interactions of this amine group, but due to distributed differences in SIN binding resulting from its presence. The results suggest that better MTase inhibitors could be designed by using SIN as a scaffold rather than AdoHcy. PMID:24130807

S-adenosyl-homocysteine is a weakly bound inhibitor for a flaviviral methyltransferase.

PubMed

Chen, Hui; Zhou, Bing; Brecher, Matthew; Banavali, Nilesh; Jones, Susan A; Li, Zhong; Zhang, Jing; Nag, Dilip; Kramer, Laura D; Ghosh, Arun K; Li, Hongmin

2013-01-01

The methyltransferase enzyme (MTase), which catalyzes the transfer of a methyl group from S-adenosyl-methionine (AdoMet) to viral RNA, and generates S-adenosyl-homocysteine (AdoHcy) as a by-product, is essential for the life cycle of many significant human pathogen flaviviruses. Here we investigated inhibition of the flavivirus MTase by several AdoHcy-derivatives. Unexpectedly we found that AdoHcy itself barely inhibits the flavivirus MTase activities, even at high concentrations. AdoHcy was also shown to not inhibit virus growth in cell-culture. Binding studies confirmed that AdoHcy has a much lower binding affinity for the MTase than either the AdoMet co-factor, or the natural AdoMet analog inhibitor sinefungin (SIN). While AdoMet is a positively charged molecule, SIN is similar to AdoHcy in being uncharged, and only has an additional amine group that can make extra electrostatic contacts with the MTase. Molecular Mechanics Poisson-Boltzmann Sovation Area analysis on AdoHcy and SIN binding to the MTase suggests that the stronger binding of SIN may not be directly due to interactions of this amine group, but due to distributed differences in SIN binding resulting from its presence. The results suggest that better MTase inhibitors could be designed by using SIN as a scaffold rather than AdoHcy.

Understanding original antigenic sin in influenza with a dynamical system.

PubMed

Pan, Keyao

2011-01-01

Original antigenic sin is the phenomenon in which prior exposure to an antigen leads to a subsequent suboptimal immune response to a related antigen. Immune memory normally allows for an improved and rapid response to antigens previously seen and is the mechanism by which vaccination works. I here develop a dynamical system model of the mechanism of original antigenic sin in influenza, clarifying and explaining the detailed spin-glass treatment of original antigenic sin. The dynamical system describes the viral load, the quantities of healthy and infected epithelial cells, the concentrations of naïve and memory antibodies, and the affinities of naïve and memory antibodies. I give explicit correspondences between the microscopic variables of the spin-glass model and those of the present dynamical system model. The dynamical system model reproduces the phenomenon of original antigenic sin and describes how a competition between different types of B cells compromises the overall effect of immune response. I illustrate the competition between the naïve and the memory antibodies as a function of the antigenic distance between the initial and subsequent antigens. The suboptimal immune response caused by original antigenic sin is observed when the host is exposed to an antigen which has intermediate antigenic distance to a second antigen previously recognized by the host's immune system.

A Feasibility Analysis of Land-Based SINS/GNSS Gravimetry for Groundwater Resource Detection in Taiwan

PubMed Central

Chiang, Kai-Wei; Lin, Cheng-An; Kuo, Chung-Yen

2015-01-01

The integration of the Strapdown Inertial Navigation System and Global Navigation Satellite System (SINS/GNSS) has been implemented for land-based gravimetry and has been proven to perform well in estimating gravity. Based on the mGal-level gravimetry results, this research aims to construct and develop a land-based SINS/GNSS gravimetry device containing a navigation-grade Inertial Measurement Unit. This research also presents a feasibility analysis for groundwater resource detection. A preliminary comparison of the kinematic velocities and accelerations using multi-combination of GNSS data including Global Positioning System, Global Navigation Satellite System, and BeiDou Navigation Satellite System, indicates that three-system observations performed better than two-system data in the computation. A comparison of gravity derived from SINS/GNSS and measured using a relative gravimeter also shows that both agree reasonably well with a mean difference of 2.30 mGal. The mean difference between repeat measurements of gravity disturbance using SINS/GNSS is 2.46 mGal with a standard deviation of 1.32 mGal. The gravity variation because of the groundwater at Pingtung Plain, Taiwan could reach 2.72 mGal. Hence, the developed land-based SINS/GNSS gravimetry can sufficiently and effectively detect groundwater resources. PMID:26426019

A Feasibility Analysis of Land-Based SINS/GNSS Gravimetry for Groundwater Resource Detection in Taiwan.

PubMed

Chiang, Kai-Wei; Lin, Cheng-An; Kuo, Chung-Yen

2015-09-29

The integration of the Strapdown Inertial Navigation System and Global Navigation Satellite System (SINS/GNSS) has been implemented for land-based gravimetry and has been proven to perform well in estimating gravity. Based on the mGal-level gravimetry results, this research aims to construct and develop a land-based SINS/GNSS gravimetry device containing a navigation-grade Inertial Measurement Unit. This research also presents a feasibility analysis for groundwater resource detection. A preliminary comparison of the kinematic velocities and accelerations using multi-combination of GNSS data including Global Positioning System, Global Navigation Satellite System, and BeiDou Navigation Satellite System, indicates that three-system observations performed better than two-system data in the computation. A comparison of gravity derived from SINS/GNSS and measured using a relative gravimeter also shows that both agree reasonably well with a mean difference of 2.30 mGal. The mean difference between repeat measurements of gravity disturbance using SINS/GNSS is 2.46 mGal with a standard deviation of 1.32 mGal. The gravity variation because of the groundwater at Pingtung Plain, Taiwan could reach 2.72 mGal. Hence, the developed land-based SINS/GNSS gravimetry can sufficiently and effectively detect groundwater resources.

Influence of sampling frequency and load calculation methods on quantification of annual river nutrient and suspended solids loads.

PubMed

Elwan, Ahmed; Singh, Ranvir; Patterson, Maree; Roygard, Jon; Horne, Dave; Clothier, Brent; Jones, Geoffrey

2018-01-11

Better management of water quality in streams, rivers and lakes requires precise and accurate estimates of different contaminant loads. We assessed four sampling frequencies (2 days, weekly, fortnightly and monthly) and five load calculation methods (global mean (GM), rating curve (RC), ratio estimator (RE), flow-stratified (FS) and flow-weighted (FW)) to quantify loads of nitrate-nitrogen (NO 3 - -N), soluble inorganic nitrogen (SIN), total nitrogen (TN), dissolved reactive phosphorus (DRP), total phosphorus (TP) and total suspended solids (TSS), in the Manawatu River, New Zealand. The estimated annual river loads were compared to the reference 'true' loads, calculated using daily measurements of flow and water quality from May 2010 to April 2011, to quantify bias (i.e. accuracy) and root mean square error 'RMSE' (i.e. accuracy and precision). The GM method resulted into relatively higher RMSE values and a consistent negative bias (i.e. underestimation) in estimates of annual river loads across all sampling frequencies. The RC method resulted in the lowest RMSE for TN, TP and TSS at monthly sampling frequency. Yet, RC highly overestimated the loads for parameters that showed dilution effect such as NO 3 - -N and SIN. The FW and RE methods gave similar results, and there was no essential improvement in using RE over FW. In general, FW and RE performed better than FS in terms of bias, but FS performed slightly better than FW and RE in terms of RMSE for most of the water quality parameters (DRP, TP, TN and TSS) using a monthly sampling frequency. We found no significant decrease in RMSE values for estimates of NO 3 - N, SIN, TN and DRP loads when the sampling frequency was increased from monthly to fortnightly. The bias and RMSE values in estimates of TP and TSS loads (estimated by FW, RE and FS), however, showed a significant decrease in the case of weekly or 2-day sampling. This suggests potential for a higher sampling frequency during flow peaks for more precise and accurate estimates of annual river loads for TP and TSS, in the study river and other similar conditions.

Optimization and evaluation of pluronic lecithin organogels as a transdermal delivery vehicle for sinomenine.

PubMed

Ba, Wenqiang; Li, Zhou; Wang, Lisheng; Wang, Ding; Liao, Weiguo; Fan, Wentao; Wu, Yinai; Liao, Fengyun; Yu, Jianye

2016-08-01

The purpose of the present study was to prepare and optimize sinomenine (SIN) pluronic lecithin organogels system (PLO), and to evaluate the permeability of the optimized PLO in vitro and in vivo. Box-Behnken design was used to optimize the PLO and the optimized formulation was pluronic F127 of 19.61%, lecithin of 3.60% and SIN of 1.27%. The formulation was evaluated its skin permeation and drug deposition both in vitro and in vivo compared with gel. Permeation and deposition studies of PLO were carried out with Franz diffusion cells in vitro and with microdialysis in vivo. In vitro studies, permeation rate (Jss) of SIN from PLO was 146.55 ± 2.93 μg/cm(2)/h, significantly higher than that of gel (120.39 μg/cm(2)/h) and the amount of SIN deposited in skin from the PLO was 10.08 ± 0.86 μg/cm(2), significantly larger than that from gel (6.01 ± 0.04 μg/cm(2)). In vivo skin microdialysis studies showed that the maximum concentration (Cmax) of SIN from PLO in "permeation study" and "drug-deposition study" were 150.27 ± 20.85 μg/ml and 67.95 μg/ml, respectively, both significantly higher than that of SIN from gel (29.66 and 6.73 μg/ml). The results recommend that PLO can be used as an advantageous transdermal delivery vehicle to enhance the permeation and skin deposition of SIN.

Measurement of sin 2 θ eff lept using e + e - pairs from γ * / Z bosons produced in p p ¯ collisions at a center-of-momentum energy of 1.96 TeV

DOE PAGES

Aaltonen, T.; Amerio, S.; Amidei, D.; ...

2016-06-28

Here, at the Fermilab Tevatron proton-antiproton (pmore » $$\\bar{p}$$) collider, Drell-Yan lepton pairs are produced in the process p$$\\bar{p}$$→e +e -+X through an intermediate γ*/Z boson. The forward-backward asymmetry in the polar-angle distribution of the e - as a function of the e +e --pair mass is used to obtain sin 2θ$$lept\\atop{eff}$$, the effective leptonic determination of the electroweak-mixing parameter sin2θW. The measurement sample, recorded by the Collider Detector at Fermilab (CDF), corresponds to 9.4 fb -1 of integrated luminosity from p$$\\bar{p}$$ collisions at a center-of-momentum energy of 1.96 TeV, and is the full CDF Run II data set. The value of sin 2θ$$lept\\atop{eff}$$ is found to be 0.23248±0.00053. The combination with the previous CDF measurement based on μ +μ - pairs yields sin 2θ$$lept\\atop{eff}$$=0.23221±0.00046. This result, when interpreted within the specified context of the standard model assuming sin 2θW=1-M$$2\\atop{W}$$/M$$2\\atop{Z}$$ and that the W- and Z-boson masses are on-shell, yields sin 2θW=0.22400±0.00045, or equivalently a W-boson mass of 80.328±0.024 GeV/c 2.« less

Cavity-enhanced measurements for determining dielectric-membrane thickness and complex index of refraction.

PubMed

Stambaugh, Corey; Durand, Mathieu; Kemiktarak, Utku; Lawall, John

2014-08-01

The material properties of silicon nitride (SiN) play an important role in the performance of SiN membranes used in optomechanical applications. An optimum design of a subwavelength high-contrast grating requires accurate knowledge of the membrane thickness and index of refraction, and its performance is ultimately limited by material absorption. Here we describe a cavity-enhanced method to measure the thickness and complex index of refraction of dielectric membranes with small, but nonzero, absorption coefficients. By determining Brewster's angle and an angle at which reflection is minimized by means of destructive interference, both the real part of the index of refraction and the sample thickness can be measured. A comparison of the losses in the empty cavity and the cavity containing the dielectric sample provides a measurement of the absorption.

Multielectron spectroscopy: energy levels of K n+ and Rb n+ ions (n = 2, 3, 4)

NASA Astrophysics Data System (ADS)

Khalal, M. A.; Soronen, J.; Jänkälä, K.; Huttula, S.-M.; Huttula, M.; Bizau, J.-M.; Cubaynes, D.; Guilbaud, S.; Ito, K.; Andric, L.; Feng, J.; Lablanquie, P.; Palaudoux, J.; Penent, F.

2017-11-01

A magnetic bottle time-of-flight spectrometer has been used to perform spectroscopy of K n+ and Rb n+ states with ionization degrees n of 2, 3 and 4. Energy levels are directly measured by detecting in coincidence the n electrons that are emitted as a result of single photon absorption. Experimental results are compared with the energies from the NIST atomic database and ab initio multiconfiguration Dirac-Fock calculations. Previously unidentified 3p 4(3P)3d 1 4D energy levels of K2+ are assigned.

Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shu, Yinan; Levine, Benjamin G., E-mail: levine@chemistry.msu.edu; Hohenstein, Edward G.

2015-01-14

Multireference quantum chemical methods, such as the complete active space self-consistent field (CASSCF) method, have long been the state of the art for computing regions of potential energy surfaces (PESs) where complex, multiconfigurational wavefunctions are required, such as near conical intersections. Herein, we present a computationally efficient alternative to the widely used CASSCF method based on a complete active space configuration interaction (CASCI) expansion built from the state-averaged natural orbitals of configuration interaction singles calculations (CISNOs). This CISNO-CASCI approach is shown to predict vertical excitation energies of molecules with closed-shell ground states similar to those predicted by state averaged (SA)-CASSCFmore » in many cases and to provide an excellent reference for a perturbative treatment of dynamic electron correlation. Absolute energies computed at the CISNO-CASCI level are found to be variationally superior, on average, to other CASCI methods. Unlike SA-CASSCF, CISNO-CASCI provides vertical excitation energies which are both size intensive and size consistent, thus suggesting that CISNO-CASCI would be preferable to SA-CASSCF for the study of systems with multiple excitable centers. The fact that SA-CASSCF and some other CASCI methods do not provide a size intensive/consistent description of excited states is attributed to changes in the orbitals that occur upon introduction of non-interacting subsystems. Finally, CISNO-CASCI is found to provide a suitable description of the PES surrounding a biradicaloid conical intersection in ethylene.« less

Bias in medicine in the context of the film Aligarh.

PubMed

Sasi, Aiswarya

2017-01-01

In today's world, I feel another sin needs to be added to the list of the seven deadly sins, viz the sin of intolerance. We hear this term on the news every other day and see society display this attitude more often than not. While the movie Aligarh raised myriad social issues, as a medical student, I would like to speak of one in particular - the influence of stigma on healthcare.

Destroying God's Temple? Physical Inactivity, Poor Diet, Obesity, and Other "Sin" Behaviors.

PubMed

Faries, Mark D; McClendon, Megan; Jones, Eric J

2017-02-17

On average, our participants (N = 112), who self-proclaimed to be Christians, believed that physically inactive lifestyles, unhealthy eating, overeating, and being obese destroy the body, God's temple. However, these beliefs were less definitive, than those of other common "sin" behaviors, such as drug use, smoking, and excessive drinking of alcohol. In addition, destroying the body with physical inactivity or poor diet was not necessarily viewed as sinful. Subsequently, these beliefs did not relate to self-reported physical activity, dietary behavior, or body mass index. It is possible that inactivity, poor dietary habits, and obesity are not internalized into the spiritual perspective as destroying the body, God's temple, in the same way as other "sin" behaviors.

Improved search for muon-neutrino to electron-neutrino oscillations in MINOS

DOE PAGES

Adamson, P.

2011-10-27

The authors report the results of a search for ν e appearance in ν μ beam in the MINOS long-baseline neutrino experiment. With an improved analysis and an increased exposure of 8.2 x 10 20 protons on the NuMI target at Fermilab, they find that 2 sin 2 (θ 23 sin 2 (θ 13) < 0.12 (0.20) at 90% confidence level for δ = 0 and the normal (inverted) neutrino mass hierarchy, with a best fit of 2 sin 2θ 23) sin 2 (2θ 13) = 0.041 -0.031 +0.047 (0.079 -0.053 +0.071). The θ 13= 0 hypothesis is disfavored bymore » the MINOS data at the 89% confidence level.« less

Solar tidal variations of coefficients of second harmonic of gravitational potential of Mercury

NASA Astrophysics Data System (ADS)

Ferrandiz, Jose; Barkin, Yury

2010-05-01

Variations of coefficients of the second harmonic of Mercury potential caused by the solar tides have been studied. In the paper we use analytical expressions for tidal variations of Stoks coefficients obtained for model of the elastic celestial body with concentric distributions of masses and elastic parameters (Love numbers) and their reduced form with using fundamental elastic parameter k2 of the Mercury. Taking into account the resonant properties of the Mercury motion variations of the Mercury potential coefficients we present in the form of Fourier series on the multiple of corresponding arguments of the Mercury orbital theory. Evaluations of the amplitudes and periods of observed variations of Mercury potential have been tabulated for base elastic model of the Mercury characterized by hypothetic elastic parameter (Love number) k2=0.37 (Dehant et al., 2005). Tidal variations of polar moment of inertia of the Mercury (due to tidal deformations) lead to remarkable variations of the Mercury rotation. Tidal variations of the Mercury axial rotation also have been determined and tabulated. From our results it follows that the tide periodic variations of gravitational coefficients of the Mercury in a few orders bigger then corresponding tidal variations of Earth's geopotential coefficients (Ferrandiz, Getino, 1993). Variations coefficients of the second harmonic of Mercury potential. These variations are determined by the known formulae for variations of coefficients of the second harmonic of geopotential (Ferrandiz, Getino, 1993). Here we present these formulae in some special form as applied to the considered problem about the Mercury tidal deformations: ( ) δJ2 = - 3Tα23-2, δC22 = T α21 - α22 -4, δS22 = T α1α2-2, δC21 = Tα1α3, δS21 = T α2α3. Here T = k2(M R3 -ma3 ) = 1.667 × 10-7 is a estimation of some conditional coefficient of tidal deformation of Mercury. m and Rare the mass and the mean radius of Mercury. Here we have used standard values of ratio of mass of the Sun and Mercury m-M = 6023600, mean radius of Mercury R = 2439.7 km. a = 0.3870983098 AU is an unperturbed value of major semi-axis of Mercury orbit. k2=0.37. αjis direction cosines of the radius-vector of the Sun in Mercury principal axes of inertia. The central problem of the work was a construction of trigonometric developments of the producta and squares of these direction cosines multiplied on function(a-r)3, where r is a value of radius-vector of the Sun anda is a major semi-axis of orbit of Mercury (unperturbed value): (a-r)3αiαj. Omiting sufficiently long procedure on construction of developments for mentioned products we present final formulas for solar tidal variations of coefficients of Mercury gravitational potential: M--(R-)3Σ δJ2 = - 3k2m a [R0,ν(ρ,t)cos? ν + r0,ν(ρ,t)sin ?ν] ν ( ) 1 M-- R- 3Σ Σ [ (ɛ) (ɛ) ] δS22 = - 8k2m a R2,ν cos(2g +2l- ɛ? ν)- r2,ν sin (2g - ɛ?ν) , ν ɛ 1 M (R )3Σ Σ [ (ɛ) (ɛ) ] δC21 = - 4k2m- -a R1,ν cos (g + l- ɛ? ν)- r1,ν sin(g+ l- ɛ?ν) , ν ɛ ( )3Σ Σ [ ] δS21 = - 1 k2 M- R- R (ɛ1,)ν cos(g+ l- ɛ?ν)- r(1ɛ),ν sin(g- ɛ? ν). 4 m a ν ɛ For simplicity here we put the value of the angle ? = 00, that means that in unperturbed rotational motion of Mercury its vector of angular momentum consides with the polar principial axis of inertia. Here ɛ = ±1; ?ν are arguments located on multiple of mean longitudes of planets (Mercury, Venus, the Earth, Mars, Jupiter, Saturn, Uran and the Neptune): ?ν = ν1LMe + ν2LV + ν3LE + ν4LMa + ν5LJu + ν6LSa + ν7LUr + ν8LNe; ν = (ν1,ν2,ν3,...,ν8) are corresponding sets of integer indexes. Here all functions R and r are special inclination functions depending from angle ρof inclination of vector of angular momentum of Mercury with respect to normal to base (Laplace) plane and coefficients:Aν(j), Bν(j) and aν(j), bν(j): R0,ν(ρ,t) = - 1 (3 cos2ρ - 1)A(ν0)- 1sin2ρA(ν1)- 1sin2ρA(ν2), 6 2 4 1 ( ) 1 1 r0,ν(ρ,t) = -- 3cos2ρ- 1 a(ν0)- -sin2ρa(1ν)- - sin2 ρa(ν2), 6 2 4 ( ) R(1ɛ,ν)= sin 2ρ A (0ν)- 1A (2ν) - 2cos2ρA(ν1) + 2ɛ cos ρB(ν1) - ɛ sinρB (2ν), 2 ( 1 ) r(1ɛ,ν)= 2cosρb(ν1)- sinρb(2ν)- ɛsin2ρ a(0ν)- -a(ν2) + 2ɛcos2ρa(ν1), 2 (ɛ) ( 1 ) R2,ν = A(ν2)+ sin2ρ A(ν0)- 2A(ν2) - sin2ρA(ν1)+ 2ɛsinρB (ν1)+ ɛ cosρB (ν2), r2,ν(ɛ) = 2sinρbν(1) + cosρbν(2) - ɛaν(2) - ɛsin2ρ( (0) 1 (2)) aν - 2aν + ɛsin2ρaν(1) (ɛ = ±1). As particular case from our inclination functions of corresponding expression of Kinoshita's functions are obtained. In accordance with generalized Cassini-Colombo laws it inclination is evaluated as ρ= 2'1 on modern data of radiolocation of Mercury. First estimation of this parameter was about 1'6 (Barkin, 1984). Coefficients Aν(j), Bν(j) and aν(j), bν(j)with high accuracy have been presented as quadratic functions of the time which take into account secular planetary perturbations in the Mercury orbital motion (Kudrjavsev, 2009; Barkin, Kudrjavsev, Barkin, 2009): Aν(j) = Aν;0(j) + Aν;1(j) × t + Aν;2(j) × t2, A = (A,B,a,b), j = (0,1,2). These coefficients generalize similar Kinoshita's coefficients (in Earth rotation theory) and represent full and exact developments of following functions of heliocentric spherical coordinates of Mercury (r, φ and λ): 1( a)3(1 - 3sin2φ ) =Σ A(0)cos? +a(0)sin? , 2 r ν ν ν ν ν ( ) a-3cos2φ cos2 (λ - h) =Σ A (2)cos? ν + a(2)sin ?ν, r ν ν ν ( )3 Σ a- cos2φ sin2 (λ - h) = B (2ν)sin ?ν + b(ν2)cos?ν, r ν ( a)3 Σ -- sinφ cosφ sin (λ - h) = A (1ν)cos?ν + a(1ν)sin ?ν, r ν ( a)3 Σ (1) (1) r- sinφ cosφ cos(λ- h) = B ν sin?ν + bν cos?ν. ν The new expansions are valid over 2000 years, 1000AI 3000AD, have a form similar to that of Kinoshita's series. The latest long-term numerical ephemerides of the Moon and planets DE-406 are used as the source of disturbing bodies coordinates. The mentioned developments have been constructed not only for the problem about Mercury rotation but also for the problems about Earth rotation, Venus rotation and in theory of the Moon rotation (Kudrjavsev, 2009; Barkin, Kudrjavsev, Barkin, 2009). Corresponding developments of Kinoshita in the Earth rotation theory are obtained as particular case from above mentioned formulae by restricting conditions: r = a = b = 0. In the work we analize and evaluate amplitudes, frequencies and phases of solar tidal variations of coefficients of second harmonic of gravitational potential of Mercury. Also tidal perturbations of the Mercury axial rotation caused by variations of polar moment of inertia are determined and analized. The Barkin's work partially was financially accepted by Spanish grants, Japanese-Russian grant N-09-02-92113-JF and by RFBR grant N 08-02-00367.

Reconsidering the safety in numbers effect for vulnerable road users: an application of agent-based modeling.

PubMed

Thompson, Jason; Savino, Giovanni; Stevenson, Mark

2015-01-01

Increasing levels of active transport provide benefits in relation to chronic disease and emissions reduction but may be associated with an increased risk of road trauma. The safety in numbers (SiN) effect is often regarded as a solution to this issue; however, the mechanisms underlying its influence are largely unknown. We aimed to (1) replicate the SiN effect within a simple, simulated environment and (2) vary bicycle density within the environment to better understand the circumstances under which SiN applies. Using an agent-based modeling approach, we constructed a virtual transport system that increased the number of bicycles from 9% to 35% of total vehicles over a period of 1,000 time units while holding the number of cars in the system constant. We then repeated this experiment under conditions of progressively decreasing bicycle density. We demonstrated that the SiN effect can be reproduced in a virtual environment, closely approximating the exponential relationships between cycling numbers and the relative risk of collision as shown in observational studies. The association, however, was highly contingent upon bicycle density. The relative risk of collisions between cars and bicycles with increasing bicycle numbers showed an association that is progressively linear at decreasing levels of density. Agent-based modeling may provide a useful tool for understanding the mechanisms underpinning the relationships previously observed between volume and risk under the assumptions of SiN. The SiN effect may apply only under circumstances in which bicycle density also increases over time. Additional mechanisms underpinning the SiN effect, independent of behavioral adjustment by drivers, are explored.

Arginase Inhibition Restores Peroxynitrite-Induced Endothelial Dysfunction via L-Arginine-Dependent Endothelial Nitric Oxide Synthase Phosphorylation.

PubMed

Nguyen, Minh Cong; Park, Jong Taek; Jeon, Yeong Gwan; Jeon, Byeong Hwa; Hoe, Kwang Lae; Kim, Young Myeong; Lim, Hyun Kyo; Ryoo, Sungwoo

2016-11-01

Peroxynitrite plays a critical role in vascular pathophysiology by increasing arginase activity and decreasing endothelial nitric oxide synthase (eNOS) activity. Therefore, the aims of this study were to investigate whether arginase inhibition and L-arginine supplement could restore peroxynitrite-induced endothelial dysfunction and determine the involved mechanism. Human umbilical vein endothelial cells (HUVECs) were treated with SIN-1, a peroxynitrite generator, and arginase activity, nitrite/nitrate production, and expression levels of proteins were measured. eNOS activation was evaluated via Western blot and dimer blot analysis. We also tested nitric oxide (NO) and reactive oxygen species (ROS) production and performed a vascular tension assay. SIN-1 treatment increased arginase activity in a time- and dose-dependent manner and reciprocally decreased nitrite/nitrate production that was prevented by peroxynitrite scavenger in HUVECs. Furthermore, SIN-1 induced an increase in the expression level of arginase I and II, though not in eNOS protein. The decreased eNOS phosphorylation at Ser1177 and the increased at Thr495 by SIN-1 were restored with arginase inhibitor and L-arginine. The changed eNOS phosphorylation was consistent in the stability of eNOS dimers. SIN-1 decreased NO production and increased ROS generation in the aortic endothelium, all of which was reversed by arginase inhibitor or L-arginine. N(G)-Nitro-L-arginine methyl ester (L-NAME) prevented SIN-1-induced ROS generation. In the vascular tension assay, SIN-1 enhanced vasoconstrictor responses to U46619 and attenuated vasorelaxant responses to acetylcholine that were reversed by arginase inhibition. These findings may explain the beneficial effect of arginase inhibition and L-arginine supplement on endothelial dysfunction under redox imbalance-dependent pathophysiological conditions.

Lexical-Access Ability and Cognitive Predictors of Speech Recognition in Noise in Adult Cochlear Implant Users

PubMed Central

Smits, Cas; Merkus, Paul; Festen, Joost M.; Goverts, S. Theo

2017-01-01

Not all of the variance in speech-recognition performance of cochlear implant (CI) users can be explained by biographic and auditory factors. In normal-hearing listeners, linguistic and cognitive factors determine most of speech-in-noise performance. The current study explored specifically the influence of visually measured lexical-access ability compared with other cognitive factors on speech recognition of 24 postlingually deafened CI users. Speech-recognition performance was measured with monosyllables in quiet (consonant-vowel-consonant [CVC]), sentences-in-noise (SIN), and digit-triplets in noise (DIN). In addition to a composite variable of lexical-access ability (LA), measured with a lexical-decision test (LDT) and word-naming task, vocabulary size, working-memory capacity (Reading Span test [RSpan]), and a visual analogue of the SIN test (text reception threshold test) were measured. The DIN test was used to correct for auditory factors in SIN thresholds by taking the difference between SIN and DIN: SRTdiff. Correlation analyses revealed that duration of hearing loss (dHL) was related to SIN thresholds. Better working-memory capacity was related to SIN and SRTdiff scores. LDT reaction time was positively correlated with SRTdiff scores. No significant relationships were found for CVC or DIN scores with the predictor variables. Regression analyses showed that together with dHL, RSpan explained 55% of the variance in SIN thresholds. When controlling for auditory performance, LA, LDT, and RSpan separately explained, together with dHL, respectively 37%, 36%, and 46% of the variance in SRTdiff outcome. The results suggest that poor verbal working-memory capacity and to a lesser extent poor lexical-access ability limit speech-recognition ability in listeners with a CI. PMID:29205095

Investigation of Doppler Effects on the Detection of Polyphase Coded Radar Waveforms

DTIC Science & Technology

2003-02-01

wave2 = amp * sin(2*pi*two+(2*pi/7)); %the second modulated waveform %wave = [wavec wave1 wave2 wavec]; %the wave form put togther wave = amp...waveform wave1 = sin(2*pi*two+(pi/2)); %the first modulated waveform wave2 = sin(2*pi*two+(2*pi/7)); %the second modulated waveform...wave = [wavec wave1 wave2 wavec]; %the wave form put togther normval = max(abs(xcorr(wave,wave))); N=length

Modification of Light Emission in Si-Rich Silicon Nitride Films Versus Stoichiometry and Excitation Light Energy

NASA Astrophysics Data System (ADS)

Torchynska, T.; Khomenkova, L.; Slaoui, A.

2018-04-01

Si-rich SiN x films with different stoichiometry were grown on Si substrate by plasma-enhanced chemical vapor deposition. The Si content was varied by changing the NH3/SiH4 gas flow ratio from 0.45 up to 1.0. Conventional furnace annealing at 1100°C for 30 min was applied to produce the Si quantum dots (QDs) in the SiN x films. Spectroscopic ellipsometry was used to determine the refractive index of the SiN x films that allowed estimating the film's stoichiometry. Fourier transform infrared spectroscopy has been also used to confirm the stoichiometry and microstructure. Photoluminescence (PL) spectra of Si-rich SiN x films are complex. A non-monotonous variation of the different PL peaks versus Si excess contents testifies to the competition of different radiative channels. The analysis of PL spectra, measured at the different excitation light energies and variable temperatures, has revealed that the PL bands with the peaks within the range 2.1-3.0 eV are related to the carrier recombination via radiative native defects in the SiN x host. Simultaneously, the PL bands with the peaks at 1.5-2.0 eV are caused by the exciton recombination in the Si QDs of different sizes. The way to control the SiN x emission is discussed.

A Novel Grid SINS/DVL Integrated Navigation Algorithm for Marine Application

PubMed Central

Kang, Yingyao; Zhao, Lin; Cheng, Jianhua; Fan, Xiaoliang

2018-01-01

Integrated navigation algorithms under the grid frame have been proposed based on the Kalman filter (KF) to solve the problem of navigation in some special regions. However, in the existing study of grid strapdown inertial navigation system (SINS)/Doppler velocity log (DVL) integrated navigation algorithms, the Earth models of the filter dynamic model and the SINS mechanization are not unified. Besides, traditional integrated systems with the KF based correction scheme are susceptible to measurement errors, which would decrease the accuracy and robustness of the system. In this paper, an adaptive robust Kalman filter (ARKF) based hybrid-correction grid SINS/DVL integrated navigation algorithm is designed with the unified reference ellipsoid Earth model to improve the navigation accuracy in middle-high latitude regions for marine application. Firstly, to unify the Earth models, the mechanization of grid SINS is introduced and the error equations are derived based on the same reference ellipsoid Earth model. Then, a more accurate grid SINS/DVL filter model is designed according to the new error equations. Finally, a hybrid-correction scheme based on the ARKF is proposed to resist the effect of measurement errors. Simulation and experiment results show that, compared with the traditional algorithms, the proposed navigation algorithm can effectively improve the navigation performance in middle-high latitude regions by the unified Earth models and the ARKF based hybrid-correction scheme. PMID:29373549

Modification of Light Emission in Si-Rich Silicon Nitride Films Versus Stoichiometry and Excitation Light Energy

NASA Astrophysics Data System (ADS)

Torchynska, T.; Khomenkova, L.; Slaoui, A.

2018-07-01

Si-rich SiN x films with different stoichiometry were grown on Si substrate by plasma-enhanced chemical vapor deposition. The Si content was varied by changing the NH3/SiH4 gas flow ratio from 0.45 up to 1.0. Conventional furnace annealing at 1100°C for 30 min was applied to produce the Si quantum dots (QDs) in the SiN x films. Spectroscopic ellipsometry was used to determine the refractive index of the SiN x films that allowed estimating the film's stoichiometry. Fourier transform infrared spectroscopy has been also used to confirm the stoichiometry and microstructure. Photoluminescence (PL) spectra of Si-rich SiN x films are complex. A non-monotonous variation of the different PL peaks versus Si excess contents testifies to the competition of different radiative channels. The analysis of PL spectra, measured at the different excitation light energies and variable temperatures, has revealed that the PL bands with the peaks within the range 2.1-3.0 eV are related to the carrier recombination via radiative native defects in the SiN x host. Simultaneously, the PL bands with the peaks at 1.5-2.0 eV are caused by the exciton recombination in the Si QDs of different sizes. The way to control the SiN x emission is discussed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aaltonen, T.; Amerio, S.; Amidei, D.

Here, at the Fermilab Tevatron proton-antiproton (pmore » $$\\bar{p}$$) collider, Drell-Yan lepton pairs are produced in the process p$$\\bar{p}$$→e +e -+X through an intermediate γ*/Z boson. The forward-backward asymmetry in the polar-angle distribution of the e - as a function of the e +e --pair mass is used to obtain sin 2θ$$lept\\atop{eff}$$, the effective leptonic determination of the electroweak-mixing parameter sin2θW. The measurement sample, recorded by the Collider Detector at Fermilab (CDF), corresponds to 9.4 fb -1 of integrated luminosity from p$$\\bar{p}$$ collisions at a center-of-momentum energy of 1.96 TeV, and is the full CDF Run II data set. The value of sin 2θ$$lept\\atop{eff}$$ is found to be 0.23248±0.00053. The combination with the previous CDF measurement based on μ +μ - pairs yields sin 2θ$$lept\\atop{eff}$$=0.23221±0.00046. This result, when interpreted within the specified context of the standard model assuming sin 2θW=1-M$$2\\atop{W}$$/M$$2\\atop{Z}$$ and that the W- and Z-boson masses are on-shell, yields sin 2θW=0.22400±0.00045, or equivalently a W-boson mass of 80.328±0.024 GeV/c 2.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Makhov, Dmitry V.; Shalashilin, Dmitrii V.; Glover, William J.

We present a new algorithm for ab initio quantum nonadiabatic molecular dynamics that combines the best features of ab initio Multiple Spawning (AIMS) and Multiconfigurational Ehrenfest (MCE) methods. In this new method, ab initio multiple cloning (AIMC), the individual trajectory basis functions (TBFs) follow Ehrenfest equations of motion (as in MCE). However, the basis set is expanded (as in AIMS) when these TBFs become sufficiently mixed, preventing prolonged evolution on an averaged potential energy surface. We refer to the expansion of the basis set as “cloning,” in analogy to the “spawning” procedure in AIMS. This synthesis of AIMS and MCEmore » allows us to leverage the benefits of mean-field evolution during periods of strong nonadiabatic coupling while simultaneously avoiding mean-field artifacts in Ehrenfest dynamics. We explore the use of time-displaced basis sets, “trains,” as a means of expanding the basis set for little cost. We also introduce a new bra-ket averaged Taylor expansion (BAT) to approximate the necessary potential energy and nonadiabatic coupling matrix elements. The BAT approximation avoids the necessity of computing electronic structure information at intermediate points between TBFs, as is usually done in saddle-point approximations used in AIMS. The efficiency of AIMC is demonstrated on the nonradiative decay of the first excited state of ethylene. The AIMC method has been implemented within the AIMS-MOLPRO package, which was extended to include Ehrenfest basis functions.« less

First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions.

PubMed

Valiev, R R; Cherepanov, V N; Baryshnikov, G V; Sundholm, D

2018-02-28

A method for calculating the rate constants for internal-conversion (k IC ) and intersystem-crossing (k ISC ) processes within the adiabatic and Franck-Condon (FC) approximations is proposed. The applicability of the method is demonstrated by calculation of k IC and k ISC for a set of organic and organometallic compounds with experimentally known spectroscopic properties. The studied molecules were pyrromethene-567 dye, psoralene, hetero[8]circulenes, free-base porphyrin, naphthalene, and larger polyacenes. We also studied fac-Alq 3 and fac-Ir(ppy) 3 , which are important molecules in organic light emitting diodes (OLEDs). The excitation energies were calculated at the multi-configuration quasi-degenerate second-order perturbation theory (XMC-QDPT2) level, which is found to yield excitation energies in good agreement with experimental data. Spin-orbit coupling matrix elements, non-adiabatic coupling matrix elements, Huang-Rhys factors, and vibrational energies were calculated at the time-dependent density functional theory (TDDFT) and complete active space self-consistent field (CASSCF) levels. The computed fluorescence quantum yields for the pyrromethene-567 dye, psoralene, hetero[8]circulenes, fac-Alq 3 and fac-Ir(ppy) 3 agree well with experimental data, whereas for the free-base porphyrin, naphthalene, and the polyacenes, the obtained quantum yields significantly differ from the experimental values, because the FC and adiabatic approximations are not accurate for these molecules.

Strain and grain size of TiO2 nanoparticles from TEM, Raman spectroscopy and XRD: The revisiting of the Williamson-Hall plot method

NASA Astrophysics Data System (ADS)

Kibasomba, Pierre M.; Dhlamini, Simon; Maaza, Malik; Liu, Chuan-Pu; Rashad, Mohamed M.; Rayan, Diaa A.; Mwakikunga, Bonex W.

2018-06-01

The Williamson-Hall (W-H) equation, which has been used to obtain relative crystallite sizes and strains between samples since 1962, is revisited. A modified W-H equation is derived which takes into account the Scherrer equation, first published in 1918, (which traditionally gives more absolute crystallite size prediction) and strain prediction from Raman spectra. It is found that W-H crystallite sizes are on average 2.11 ± 0.01 times smaller than the sizes from Scherrer equation. Furthermore the strain from the W-H plots when compared to strain obtained from Raman spectral red-shifts yield factors whose values depend on the phases in the materials - whether anatase, rutile or brookite. Two main phases are identified in the annealing temperatures (350 °C-700 °C) chosen herein - anatase and brookite. A transition temperature of 550 °C has been found for nano-TiO2 to irreversibly transform from brookite to anatase by plotting the Raman peak shifts against the annealing temperatures. The W-H underestimation on the strain in the brookite phase gives W-H/Raman factor of 3.10 ± 0.05 whereas for the anatase phase, one gets 2.46 ± 0.03. The new βtot2cos2θ-sinθ plot and when fitted with a polynomial yield less strain but much better matching with experimental TEM crystallite sizes and the agglomerates than both the traditional Williamson-Hall and the Scherrer methods. There is greater improvement in the model when linearized - that is the βtotcos2θ-sinθ plot rather than the βtot2cos2θ-sinθ plot.

[Bloodstain pattern analysis on examples from practice: Are calculations with application parabolic trajectory usable?].

PubMed

Makovický, Peter; Matlach, Radek; Pokorná, Olga; Mošna, František; Makovický, Pavol

2015-01-01

The bloodstain pattern analysis (BPA) is useful in the forensic medicine. In Czechoslovakian criminology is this method not commonly used. The objective of this work is to calculate the impact length, height and distance splashing of blood drops. The results are compared with the real values for specific cases. It is also compared to calculate the angle of incidence of blood drops, using sinα with a form using tgα. For this purposes we used two different character cases from practice with well-preserved condition and readable blood stains. Selected blood stains were documented in order to calculate the angle of incidence of blood drops and to calculateorigin splashes. For this drop of blood, the distance of impact of the drops of blood (x), the height of the sprayed blood drops (y) and the length of the flight path the drop of blood (l). The obtained data was retrospectively analysed for the two models. The first straight line is represented by the triangle (M1) and the other is the parabolic model (M2). The formulae were derived using the Euler substitution. The results show that the angle of incidence of the drop of blood can be calculated as sinα and the tgα. When applying, the triangle is appropriate to consider the application and sinα parabolic requires the calculation of the angle of incidence drops of blood tgα. Parabola is useful for the BPA. In Czechoslovakian should be providing workplace training seminars BPA primarily intended for forensic investigators.We recommend the use of this method during investigations, verification of acts in forensic practice.

Extended calculations of energy levels, radiative properties, AJ, BJ hyperfine interaction constants, and Landé gJ-factors for nitrogen-like Ge XXVI

NASA Astrophysics Data System (ADS)

Wang, K.; Zhang, C. Y.; Jönsson, P.; Si, R.; Zhao, X. H.; Chen, Z. B.; Guo, X. L.; Chen, C. Y.; Yan, J.

2018-03-01

Employing two state-of-the-art methods, multiconfiguration Dirac-Hartree-Fock and second-order many-body perturbation theory, highly accurate calculations are performed for the lowest 272 fine-structure levels arising from the 2s22p3, 2s2p4, 2p5, 2s22p23l (l = s , p , d), 2s2p33l (l = s , p , d), and 2p43l (l = s , p , d) configurations in nitrogen-like Ge XXVI. Complete and consistent atomic data, including excitation energies, lifetimes, wavelengths, hyperfine structures, Landé gJ-factors, and E1, E2, M1, M2 line strengths, oscillator strengths, and transition rates among these 272 levels are provided. Comparisons are made between the present two data sets, as well as with other available experimental and theoretical values. The present data are accurate enough for identification and deblending of emission lines involving the n = 3 levels, and are also useful for modeling and diagnosing fusion plasmas.

Atomic structure calculations for F-like tungsten

NASA Astrophysics Data System (ADS)

Sunny, Aggarwal

2014-09-01

Energy levels, wavefunction compositions and lifetimes have been computed for all levels of 1s22s22p5, 1s22s2p6, 1s22s22p43s, 1s22s22p43p, and 1s22s22p43d configurations in highly charged F-like tungsten ion. The multiconfigurational Dirac—Fock method (MCDF) is adopted to generate the wavefunctions. We have also presented the transition wavelengths, oscillator strengths, transition probabilities, and line strengths for the electric dipole (E1) and magnetic quadrupole (M2) transition from the 1s22s22p5 ground configuration. We have performed parallel calculations with the flexible atomic code (FAC) for comparing the atomic data. The reliability of present data is assessed by comparison with other theoretical and experimental data available in the literature. Good agreement is found between our results and those obtained using different approaches confirm the quality of our results. Additionally, we have predicted some new atomic data for F-like W that were not available so far and may be important for plasma diagnostic analysis in fusion plasma.

On the Angular Dependence of the Vicinal Fluorine-Fluorine Coupling Constant in 1,2-Difluoroethane:  Deviation from a Karplus-like Shape.

PubMed

Provasi, Patricio F; Sauer, Stephan P A

2006-07-01

The angular dependence of the vicinal fluorine-fluorine coupling constant, (3)JFF, for 1,2-difluoroethane has been investigated with several polarization propagator methods. (3)JFF and its four Ramsey contributions were calculated using the random phase approximation (RPA), its multiconfigurational generalization, and both second-order polarization propagator approximations (SOPPA and SOPPA(CCSD)), using locally dense basis sets. The geometries were optimized for each dihedral angle at the level of density functional theory using the B3LYP functional and fourth-order Møller-Plesset perturbation theory. The resulting coupling constant curves were fitted to a cosine series with 8 coefficients. Our results are compared with those obtained previously and values estimated from experiment. It is found that the inclusion of electron correlation in the calculation of (3)JFF reduces the absolute values. This is mainly due to changes in the FC contribution, which for dihedral angles around the trans conformation even changes its sign. This sign change is responsible for the breakdown of the Karplus-like curve.

Effects of relativity of RTEX in collisions of U sup q+ with light targets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Mau Hsiung.

1990-11-07

We have calculated the resonant transfer and excitation cross sections in collisions of U{sup q+} (q = 82, 89, 90) ion with H{sub 2}, He and C in impulse approximation using the multi-configuration Dirac-Fock method. The calculations were carried out in intermediate coupling with configuration interaction. The quantum electrodynamic and finite nuclear size corrections were included in the calculations of transition energies. The Auger rates were calculated including the contributions from Coulomb as well as the transverse Breit interactions. For U{sup 89+} and U{sup 90+}, effects of relatively not only shift the peak positions but also change the peak structure.more » The total dielectronic recombination strength has been found to increase by 50% due to the effects of relativity. The present theoretical RTEX cross sections for U{sup 90+} in hydrogen agree well with experiment. For U{sup 82+}, Breit interaction had been found to have little effect on the RTEX cross sections involving L-shell excitation. However, the spin-orbit interaction can still make significant change in the peak structure. 24 refs., 4 figs.« less

Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellner, Bernhard; Barbatti, Mario; Lischka, Hans

The photochemical ring opening process in pyrrole has been investigated by performing classical on-the-fly dynamics using the multiconfiguration self-consistent field method for the computation of energies and energy gradients. As starting point for the dynamics the conical intersection corresponding to the ring-puckered ring-opened structure, determined previously [Barbatti et al., J. Chem. Phys. 125, 164323 (2006)], has been chosen. Two sets of initial conditions for the nuclear velocities were constructed: (i) nuclear velocities in the branching (g,h) plane of the conical intersection and (ii) statistical distribution for all atoms. Both sets of initial conditions show very similar results. Reactive trajectories aremore » only found in a very limited sector in the (g,h) plane and reaction products are very similar. Within the simulation time of 1 ps, ring opening of pyrrole to the biradical NH=CH-CH-CH=CH chain followed by ring closure to a substituted cyclopropene structure (NH=CH-C{sub 3}H{sub 3}) is observed. The computed structural data correlate well with the experimentally observed dissociation products.« less

Energies and transition rates in Ge-like ions between In XVIII and Ce XXVII

NASA Astrophysics Data System (ADS)

Chen, Zhan-Bin; Wang, Kai

2017-03-01

The energy levels, wavelengths, oscillator strengths, and radiative electric dipole (E1), magnetic quadrupole (M2) transition probabilities for Ge-like ions (49 ≤ Z ≤ 58) among the lowest 88 fine-structure levels belonging to the ([Ar] 3d10)4s24p2, ([Ar] 3d10)4s24p4d, ([Ar] 3d10)4s4p3, ([Ar] 3d10)4s4p24d, ([Ar] 3d10)4s24d2, and ([Ar] 3d10)4p4 configurations are calculated using the fully relativistic multiconfiguration Dirac-Fock (MCDF) approach including the correlations within the n = 7 complex, Breit interaction (BI) and quantum electrodynamics (QED) effects. For comparison, an independent calculation using the many-body perturbation theory (MBPT) method is also carried out to confirm the present energy levels accuracy, taking Xe XXIII as an example. The present results are compared with available experimental and theoretical results and good agreement is obtained. These accurate theoretical data are useful for controlled thermonuclear fusion research, plasma physics, and astrophysical applications.

Energy levels, lifetimes, and transition rates for the selenium isoelectronic sequence Pd XIII-Te XIX, Xe XXI-Nd XXVII, W XLI

NASA Astrophysics Data System (ADS)

Wang, K.; Yang, X.; Chen, Z. B.; Si, R.; Chen, C. Y.; Yan, J.; Zhao, X. H.; Dang, W.

2017-09-01

Energy levels, wavelengths, lifetimes, oscillator strengths, and electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), magnetic quadrupole (M2) transition rates among the 46 fine structure levels belonging to the ([ Ar ] 3d10) 4s2 4p4, ([ Ar ] 3d10) 4s2 4p3 4 d, and ([ Ar ] 3d10) 4 s 4p5 configurations for the selenium isoelectronic sequence Pd XIII-Te XIX, Xe XXI-Nd XXVII, W XLI are reported. These data are determined in the multi-configuration Dirac-Fock (MCDF) approach, in which relativistic effects, main electron correlations within the n = 7 complex, Breit interaction (BI), and quantum electrodynamic (QED) corrections are included. The many-body perturbation theory (MBPT) method is also employed as an independent calculation to confirm the present accuracy, taking W XLI as an example. Comparisons and analysis are made between the present results and available experimental and theoretical ones, and good agreements are obtained. These accurate data are expected to be useful in nuclear fusion research and astrophysical applications.

Theoretical study of the dielectronic recombination process of Li-like Xe51+ ions

NASA Astrophysics Data System (ADS)

Dou, Lijun; Xie, Luyou; Zhang, Denghong; Dong, Chenzhong; Wen, Weiqiang; Huang, Zhongkui; Ma, Xinwen

2017-05-01

The dielectronic recombination of Li-like Xe51+ (2s) ions was studied using the flexible atomic code based on the relativistic configuration interaction method. The resonance energies, radiative and autoionization rates, and resonance strengths were calculated systematically for the doubly excited states (2p1/2nlj)J(n = 18-32) and (2p3/2n'lj)J(n' = 9-27) of Be-like Xe50+ ions. For the higher Rydberg resonance states with n ≥ 33 and n' ≥ 28, the resonance energies and strengths were obtained by extrapolation based on quantum defect theory. The theoretical rate coefficients, covering the center-of-mass energy range 0-505 eV, are in a better agreement with the experimental results measured at the heavy-ion storage ring ESR than the Multi-Configuration Dirac-Fock calculations, especially at the resonance energy range close to the series limits. Contribution to the Topical Issue: "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

Experimental and Theoretical Investigations of Doubly-excited Sextet States in

NASA Astrophysics Data System (ADS)

Lin, Bin; Berry, H. Gordon; Livingston, A. Eugene; Garnir, Henri-Pierre; Bastin, Thierry; Désesquelles, J.

2002-05-01

The energies and wave functions of the highly doubly-excited sextet states of boron-like O IV, F V and Ne VI are calculated with the Multi-Configuration Hartree-Fock (MCHF) plus the hydrogen-like QED effects and higher-order corrections method. The highly doubly-excited sextet states of boron-like O IV, F V and Ne VI are well above several ionization levels and metastable, and possible candidates for XUV- and soft x-ray laser and energy storage. Three doubly-excited sextet configurations (1s2s2p3 6So, 1s2s2p23s 6P and 1s2p33s 6So) are studied. The wavelengths of electric dipole transitions from the inner-shell excited terms 1s2s2p23s 6P-1s2p33s 6So are investigated by the beam-foil spectroscopy in the XUV spectral region. The predicted transition wavelengths agree with the experiment to 0.08Å. The higher-order corrections and fine structures are found to be critically important in these comparisons.

Polarization transfer in x-ray transitions due to photoionization in highly charged copper-like ions

NASA Astrophysics Data System (ADS)

Ma, Kun; Chen, Zhan-Bin; Xie, Lu-You; Dong, Chen-Zhong

2018-02-01

Using the density matrix theory and the multi-configuration Dirac-Fock method, the 3{d}3/2 subshell photoionization of highly charged ions is studied, together with their subsequent radiative decay. The effects of polarization transfer on the linear polarization and angular distribution of the 3{d}94{s}2{}2{D}3/2\\to 3{d}104p{}2{P}1/2 characteristic line photoemission for selected Cu-like Zn+, Ba27+, {{{W}}}45+, and {{{U}}}63+ ions are investigated. Our results show that the polarization transfer, arising from the originally polarized incident light, may lead to a considerable change in the alignment parameters and the polarization properties of the radiation, the character of which is highly sensitive to the initial photon polarization, yet virtually independent of the photon energy. These characteristics are very similar to those of the electron bremsstrahlung process reported by Märtin et al (2012 Phys. Rev. Lett. 108 264801). The present results are compared with available experimental results and show a good quantitative agreement.

Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling.

PubMed

Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H; Burghardt, Irene; Martinazzo, Rocco

2015-09-28

An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theory for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.

Ultrafast exciton migration in an HJ-aggregate: Potential surfaces and quantum dynamics

NASA Astrophysics Data System (ADS)

Binder, Robert; Polkehn, Matthias; Ma, Tianji; Burghardt, Irene

2017-01-01

Quantum dynamical and electronic structure calculations are combined to investigate the mechanism of exciton migration in an oligothiophene HJ aggregate, i.e., a combination of oligomer chains (J-type aggregates) and stacked aggregates of such chains (H-type aggregates). To this end, a Frenkel exciton model is parametrized by a recently introduced procedure [Binder et al., J. Chem. Phys. 141, 014101 (2014)] which uses oligomer excited-state calculations to perform an exact, point-wise mapping of coupled potential energy surfaces to an effective Frenkel model. Based upon this parametrization, the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method is employed to investigate ultrafast dynamics of exciton transfer in a small, asymmetric HJ aggregate model composed of 30 sites and 30 active modes. For a partially delocalized initial condition, it is shown that a torsional defect confines the trapped initial exciton, and planarization induces an ultrafast resonant transition between an HJ-aggregated segment and a covalently bound "dangling chain" end. This model is a minimal realization of experimentally investigated mixed systems exhibiting ultrafast exciton transfer between aggregated, highly planarized chains and neighboring disordered segments.

Relativistic atomic structure calculations and electron impact excitations of Fe23+

NASA Astrophysics Data System (ADS)

El-Maaref, A. A.

2016-02-01

Relativistic calculations using the multiconfiguration Dirac-Fock method for energy levels, oscillator strengths, and electronic dipole transition probabilities of Li-like iron (Fe23+) are presented. A configuration state list with the quantum numbers nl, where n = 2 - 7 and l = s , p , d , f , g , h , i has been considered. Excitations up to three electrons and correlation contributions from higher orbitals up to 7 l have been included. Contributions from core levels have been taken into account, EOL (extended optimal level) type calculations have been applied, and doubly excited levels are considered. The calculations have been executed by using the fully relativistic atomic structure package GRASP2K. The present calculations have been compared with the available experimental and theoretical sources, the comparisons show a good agreement between the present results of energy levels and oscillator strengths with the literature. In the second part of the present study, the atomic data (energy levels, and radiative parameters) have been used to calculate the excitation and deexcitation rates of allowed transitions by electron impact, as well as the population densities of some excited levels at different electron temperatures.

Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bonfanti, Matteo, E-mail: matteo.bonfanti@unimi.it; Jackson, Bret; Hughes, Keith H.

2015-09-28

An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath describes the rest of the carbon lattice and is obtained from an empirical force field through inversion of a classical equilibrium correlation function describing the hydrogen motion. By construction, model building easily accommodates improvements coming from the use of higher level electronic structure theorymore » for the system. Further, it is well suited to a determination of the system-environment coupling by means of ab initio molecular dynamics. This paper details the system-bath modeling and shows its application to the quantum dynamics of vibrational relaxation of a chemisorbed hydrogen atom, which is here investigated at T = 0 K with the help of the multi-configuration time-dependent Hartree method. Paper II deals with the sticking dynamics.« less

Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sadri, Keyvan, E-mail: keyvan.sadri@pci.uni-heidelberg.de; Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de; Lauvergnat, David, E-mail: david.lauvergnat@u-psud.fr

2014-09-21

For computational rovibrational spectroscopy the choice of the frame is critical for an approximate separation of overall rotation from internal motions. To minimize the coupling between internal coordinates and rotation, Eckart proposed a condition [“Some studies concerning rotating axes and polyatomic molecules,” Phys. Rev. 47, 552–558 (1935)] and a frame that fulfills this condition is hence called an Eckart frame. A method is developed to introduce in a systematic way the Eckart frame for the expression of the kinetic energy operator (KEO) in the polyspherical approach. The computed energy levels of a water molecule are compared with those obtained usingmore » a KEO in the standard definition of the Body-fixed frame of the polyspherical approach. The KEO in the Eckart frame leads to a faster convergence especially for large J states and vibrationally excited states. To provide an example with more degrees of freedom, rotational states of the vibrational ground state of the trans nitrous acid (HONO) are also investigated.« less

Extraction of $$\\sin^2\\theta^{\\rm lept}_{\\rm eff}$$ and indirect measurement of $$m_w$$ from the 9 fb$$^{-1}$$ full run ii sample of $$\\mu^+\\mu^-$$ events at cdf

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bodek, A.

2014-09-19

We report on the extraction ofmore » $$\\sin^2\\theta^{\\rm lept}_{\\rm eff}$$ and indirect measurement of the mass of the W boson from the forward-backward asymmetry of $$\\mu^+\\mu^-$$ events in the $Z$ boson mass region. The data sample collected by the CDF detector corresponds to the full 9 fb$$^{-1}$$ run II sample. We measure $$\\sin^2 \\theta^{\\rm lept}_{\\rm eff} = 0.2315 \\pm 0.0010$$,$$ \\sin^2 \\theta_W = 0.2233 \\pm 0.0009$$ and $$M_W ({\\rm indirect}) = 80.365 \\pm 0.047 \\;{\\rm GeV}/c^2$$, where each uncertainty includes both statistical and systematic contributions.« less

sin 2 θ eff lept and M W(indirect) extracted from 9 fb -1 μ +μ - event sample at CDF

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bodek, A.

2016-05-31

Here, we report on the extraction ofmore » $$\\sin^2\\theta^{\\rm lept}_{\\rm eff}$$ and indirect measurement of the mass of the W boson from the forward-backward asymmetry of $$\\mu^+\\mu^-$$ events in the $Z$ boson mass region. The data sample collected by the CDF detector corresponds to the full 9 fb$$^{-1}$$ run II sample. We measure $$\\sin^2 \\theta^{\\rm lept}_{\\rm eff} = 0.2315 \\pm 0.0010$$, $$ \\sin^2 \\theta_W = 0.2233 \\pm 0.0009$$ and $$M_W ({\\rm indirect}) = 80.365 \\pm 0.047 \\;{\\rm GeV}/c^2$$, where each uncertainty includes both statistical and systematic contributions. Comparison with the results of the D0 collaboration are presented.« less

Multiconfiguration Dirac-Hartree-Fock energy levels, oscillator strengths, transition probabilities, hyperfine constants and Landé g-factor of intermediate Rydberg series in neutral argon atom

NASA Astrophysics Data System (ADS)

Salah, Wa'el; Hassouneh, Ola

2017-04-01

We computed the energy levels, oscillator strengths f_{ij}, the radiative transition rates A_{ij}, the Landé g -factor, the magnetic dipole moment and the electric quadrupole hyperfine constants of the intermediate Rydberg series ns [k]J ( 4 ≤ n ≤ 6), nd [k]J (3 ≤ n ≤ 4), np [k]J (4 ≤ n ≤ 5) relative to the ground state 3p6 1S0 for neutral argon atom spectra. The values are obtained in the framework of the multiconfiguration Dirac-Hartree-Fock (MCDHF) approach. In this approach, Breit interaction, leading quantum electrodynamics (QED) effects and self-energy correction are taken into account. Moreover, these spectroscopic parameters have been calculated for many levels belonging to the configuration 3p54s, 3p55s, 3p56s, 3p53d, 3p54d, 3p54p, 3p55p as well as for transitions between levels 3p54s-3p54p, 3p54p-3p53d, 3p54p-3p55s, 3p55s-3p55p and 3p55p-3p56s. The large majority of the lines from the 4p-5s and 4p-3d, 5s-5p and 5p-6s transition arrays have been observed and the calculations are consistent with the J -file-sum rule. The obtained theoretical values are compared with previous experimental and theoretical data available in the literature. An overall satisfactory agreement is noticed allowing assessing the reliability of our data.

Regional cardiac function analysis from tagged MRI images. Comparison of techniques: Harmonic-Phase (HARP) versus Sinusoidal-Modeling (SinMod) analysis.

PubMed

Ibrahim, El-Sayed H; Stojanovska, Jadranka; Hassanein, Azza; Duvernoy, Claire; Croisille, Pierre; Pop-Busui, Rodica; Swanson, Scott D

2018-05-16

Cardiac MRI tagging is a valuable technique for evaluating regional heart function. Currently, there are a number of different techniques for analyzing the tagged images. Specifically, k-space-based analysis techniques showed to be much faster than image-based techniques, where harmonic-phase (HARP) and sine-wave modeling (SinMod) stand as two famous techniques of the former group, which are frequently used in clinical studies. In this study, we compared HARP and SinMod and studied inter-observer variability between the two techniques for evaluating myocardial strain and apical-to-base torsion in numerical phantom, nine healthy controls, and thirty diabetic patients. Based on the ground-truth numerical phantom measurements (strain = -20% and rotation angle = -4.4°), HARP and SinMod resulted in overestimation (in absolute value terms) of strain by 1% and 5% (strain values), and of rotation angle by 0.4° and 2.0°, respectively. For the in-vivo results, global strain and torsion ranges were -10.6 to -35.3% and 1.8-12.7°/cm in patients, and -17.8 to -32.7% and 1.8-12.3°/cm in volunteers. On average, SinMod overestimated strain measurements by 5.7% and 5.9% (strain values) in the patients and volunteers, respectively, compared to HARP, and overestimated torsion measurements by 2.9°/cm and 2.5°/cm in the patients and volunteers, respectively, compared to HARP. Location-wise, the ranges for basal, mid-ventricular, and apical strain in patients (volunteers) were -8.4 to -31.5% (-11.6 to -33.3%), -6.3 to -37.2% (-17.8 to -33.3%), and -5.2 to -38.4% (-20.0 to -33.2%), respectively. SinMod overestimated strain in the basal, mid-ventricular, and apical slices by 4.7% (5.7%), 5.9% (5.5%), and 8.9% (6.8%), respectively, compared to HARP in the patients (volunteers). Nevertheless, there existed good correlation between the HARP and SinMod measurements. Finally, there were no significant strain or torsion measurement differences between patients and volunteers. There existed good inter-observer agreement, as all measurement differences lied within the Bland-Altman ± 2 standard-deviation (SD) difference limits. In conclusion, despite the consistency of the results by either HARP or SinMod and acceptable agreement of the generated strain and torsion patterns by both techniques, SinMod systematically overestimated the measurements compared to HARP. Under current operating conditions, the measurements from HARP and SinMod cannot be used interchangeably. Copyright © 2017. Published by Elsevier Inc.

NORM2L: An Interactive Computer Program for Acoustic Normal Mode Calculations for the Pekeris Model.

DTIC Science & Technology

1980-12-01

SIN (ZS*GM1) *ANM(I) ALOSS=EXP (-ATN (I )*R) IF(ZR.GT.H) GO TO 6 UNR =SIN k’ZR*GM1) *ANM(I) GO TO 6 6 GM2 = SQRT (AKM(I)**2-AK2**2) UNR =1./ RHORAT*ANM...I)*EXP(-(ZR-H)* GM2 ) *SIN (GM1’H) 8 SUMR =SUMR + UNS*UNR*ALOSS*REAL(HK) SUMI =SUMI + UNS*UNR*ALOSS*AIMAG(HK) TERMz (UNS*UNR*ALOSS ) *HK COHI=TERM

Distributed Digital Subarray Antennas

DTIC Science & Technology

2013-12-01

subarrays in space).  Linear, planar, volumetric.  Periodic, aperiodic or random.  Rotation and tilt relative to a global reference. Based on the...sm N , and ( ), ( ), ( )s s sx m y m z m  coordinates of subarray m in the global system. The subarrays can be rotated and tilted with respect...to the global origin. In the global system ( , )  the direction cosines are sin cos sin sin cos . u v w         (1) The scan

Effect of channel coupling on the elastic scattering of lithium isotopes

NASA Astrophysics Data System (ADS)

Furumoto, T.; Suhara, T.; Itagaki, N.

2018-04-01

Herein, we investigated the channel coupling (CC) effect on the elastic scatterings of lithium (Li) isotopes (A =6 -9) for 12C and 28Si targets at E /A =50 -60 MeV. The wave functions of the Li isotopes were obtained using the stochastic multi-configuration mixing method based on the microscopic-cluster model. The proton radii of the 7Li, 8Li, and 9Li nuclei became smaller as the number of valence neutrons increased. The valence neutrons in the 8Li and 9Li nuclei exhibited a glue-like behavior, thereby attracting the α and t clusters. Based on the transition densities derived from these microscopic wave functions, the elastic-scattering cross section was calculated using a microscopic coupled-channel method with a complex G -matrix interaction. The existing experimental data for the elastic scatterings of the Li isotopes and 10Be nuclei were well reproduced. The Li isotope elastic cross sections were demonstrated for the 12C and 28Si targets at E /A =53 MeV. The glue-like effect of the valence neutrons on the Li isotope was clearly demonstrated by the CC effect on elastic scattering. Finally, we realize that the valence neutrons stabilized the bindings of the core parts and the CC effect related to core excitation was indeed reduced.

Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

PubMed

Petruzielo, F R; Toulouse, Julien; Umrigar, C J

2011-02-14

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

Quantum mechanical characterization of the He4ICl weakly bound complex.

PubMed

Valdés, Álvaro; Prosmiti, Rita

2013-08-15

Vibrational calculations are performed for the 12-dimensional He4ICl van der Waals complex using the multiconfiguration time-dependent Hartree (MCTDH) method. The potential energy surface of the cluster is represented as a sum of the triatomic He-ICl ab initio parametrized terms plus the He-He interactions. The topology of the potential presents higher anisotropy compared to the one with a homonuclear dopant, and this is clearly reflected in the structure and energetics of the low-lying conformers of the system. In order to take advantage of the MCTDH method, natural potential fits are employed for the potential energy operator, and also, a mode combination scheme is introduced in order to speed up the computations. Zero-point energy, binding energies, and vibrationally averaged structures of different isomers of the He4ICl cluster are obtained. The present results predict that the (3,1,0) structure, involving three He atoms in the near T-shaped and one He atom in the linear configurations, to be the most stable one in accord with recent experimental findings. Comparisons with previous theoretical and experimental data are presented, and the stability of the high-order conformers is discussed in connection with the multiple minima (global and local) of the underlying potential surface.

Spine Instability Neoplastic Score: agreement across different medical and surgical specialties.

PubMed

Arana, Estanislao; Kovacs, Francisco M; Royuela, Ana; Asenjo, Beatriz; Pérez-Ramírez, Úrsula; Zamora, Javier

2016-05-01

Spinal instability is an acknowledged complication of spinal metastases; in spite of recent suggested criteria, it is not clearly defined in the literature. This study aimed to assess intra and interobserver agreement when using the Spine Instability Neoplastic Score (SINS) by all physicians involved in its management. Independent multicenter reliability study for the recently created SINS, undertaken with a panel of medical oncologists, neurosurgeons, radiologists, orthopedic surgeons, and radiation oncologists, was carried out. Ninety patients with biopsy-proven spinal metastases and magnetic resonance imaging, reviewed at the multidisciplinary tumor board of our institution, were included. Intraclass correlation coefficient (ICC) was used for SINS score agreement. Fleiss kappa statistic was used to assess agreement on the location of the most affected vertebral level; agreement on the SINS category ("stable," "potentially stable," or "unstable"); and overall agreement with the classification established by tumor board. Clinical data and imaging were provided to 83 specialists in 44 hospitals across 14 Spanish regions. No assessment criteria were pre-established. Each clinician assessed the SINS score twice, with a minimum 6-week interval. Clinicians were blinded to assessments made by other specialists and to their own previous assessment. Subgroup analyses were performed by clinicians' specialty, experience (≤7, 8-13, ≥14 years), and hospital category (four levels according to size and complexity). This study was supported by Kovacs Foundation. Intra and interobserver agreement on the location of the most affected levels was "almost perfect" (κ>0.94). Intra-observer agreement on the SINS score was "excellent" (ICC=0.77), whereas interobserver agreement was "moderate" (ICC=0.55). Intra-observer agreement in SINS category was "substantial" (k=0.61), whereas interobserver agreement was "moderate" (k=0.42). Overall agreement with the tumor board classification was "substantial" (κ=0.61). Results were similar across specialties, years of experience, and hospital category. Agreement on the assessment of metastatic spine instability is moderate. The SINS can help improve communication among clinicians in oncology care. Copyright © 2015 Elsevier Inc. All rights reserved.

Solar Polar Field Observed by SOHO/MDI and Hinode

NASA Astrophysics Data System (ADS)

Liu, Y.

2009-12-01

Using 1-minute cadence time-series full disk magnetograms taken by SOHO/MDI in 2007 March, and the corresponding Hinode/SOT vector magnetograms, I have studied evolutionary characteristics of magnetic elements in Sun's south polar region in solar minimum. It is found that the lifetime of magnetic elements is 17.0 hours on average with an average lifetime of 21.8 hours for elements with positive field, the dominant polarity in the south pole, and 1.6 hours for elements with negative field. The elements with positive field are dominant in the south pole with a percentage of 76% in element number and 90.5% in magnetic flux. The lifetime and magnetic flux of the elements is found to be highly related. This agrees with some previous studies for the elements in low latitude quiet regions. Using an image cross correlation method, I also measure solar rotation rate at high latitude, up to 85° in latitude, which is ω = 2.914-0.342 × sin2φ-0.482×sin4φ μrad/s sidereal. It agrees with previous studies using spectroscopic and image cross correlation methods, and also agrees with the results from some work using the element tracking method in which the sample of tracked elements is large. The consistency of those results from different data and methods strongly suggests that this rate at high latitude is reliable.

The role of men in induced abortion decision making in an urban area of the Philippines.

PubMed

Hirz, Alanna E; Avila, Josephine L; Gipson, Jessica D

2017-09-01

To understand beliefs about unintended pregnancy and abortion, and perceptions about male roles related to pregnancy decision-making among men in the Philippines. Qualitative data were collected during in-depth interviews and focus group discussions with men in an urban area of the Philippines between October 2007 and July 2008. Interview participants were purposively sampled from a local survey based on their having reported being "afraid or troubled" or "afraid and planned to terminate" in response to a recent pregnancy. Focus group participants were selected from the same communities. Data were analyzed using the constant comparative method. In-depth interview data from 15 men-each interviewed twice-and five focus group discussions were included. Male interview participants reported feeling morally responsible for the pregnancy and as wanting to avoid the "sin" of induced abortion; however, they were concerned about being able to support a family financially. Participants expressed resentment towards partners who attempted or completed an induced abortion without their knowledge. In such cases, men would disparage their partner and cease interacting with them to avoid the "sin" of induced abortion. Participants described negative feelings towards women seeking induced abortions, and their own desire to avoid associated "sin". This highlights the effects of unintended pregnancy and induced abortion on young Filipino men, including their own experience of abortion stigma. © 2017 International Federation of Gynecology and Obstetrics.

Assessment of Functional Hearing in Greek-Speaking Children Diagnosed with Central Auditory Processing Disorder.

PubMed

Sidiras, Chris; Iliadou, Vasiliki Vivian; Chermak, Gail D; Nimatoudis, Ioannis

2016-05-01

Including speech recognition in noise testing in audiological evaluations may reveal functional hearing deficits that may otherwise remain undetected. The current study explored the potential utility of the Speech-in-Babble (SinB) test in the assessment of central auditory processing disorder (CAPD) in young children for whom diagnosis is challenging. A cross-sectional analysis. Forty-one Greek children 4-13 yr of age diagnosed with CAPD and exhibiting listening and academic problems (clinical group) and 20 age-matched controls with no listening or academic problems participated in the study. All participants' auditory processing was assessed using the same tests and instrumentation in a sound-treated room. Two equivalent lists of the SinB test, developed at the Psychoacoustic Laboratory of the Aristotle University of Thessaloniki, were administered monaurally in a counterbalanced order. SinB consists of lists of 50 phonetically balanced disyllabic words presented in background multitalker babble. Five signal-to-noise ratios (SNRs) were used in a fixed order. The children were instructed to repeat the word after each presentation. The SNR at which the child achieved 50% correct word identification served as the dependent variable or outcome measure, with higher SinB scores (measured in SNR dB) corresponding to poorer performance. SinB performance was better (lower SNR) for the normal control group versus the clinical group [F(1,35) = 43.03, p < 0.0001]. SinB inversely correlated with age for both CAPD and control groups (r = -0.648, p < 0.001 and r = -0.658, p < 0.005, respectively). Regression analysis revealed that linear models better explained the variance in the data than a quadratic model for both the control and CAPD groups. The slope (beta value of the linear model) was steeper for the clinical group compared to the control group (beta = -0.306 versus beta = -0.130, respectively). An analysis of covariance run with age as the covariate to assess the potential effect of comorbidity on SinB performance in children with CAPD with and without comorbid conditions revealed no significant differences between groups [F(1,38) = 0.149, p > 0.05]. This study offers the first detailed presentation of the performance of Greek children on a Greek language SinB test. The main finding is that SinB scores improved as a function of age in a constant manner as represented by the slope of the linear regression line for both CAPD and control groups. Results suggest that this speech recognition in competition test holds promise for differentiating typically developing Greek children from those children with CAPD across the age range studied here (4-13 yr). The SinB seemed rather immune to the presence of comorbid conditions presented by some of the children in this study, suggesting its potential utility as a valid measure of central auditory processing. While there are many speech-in-noise or competition tests in English, there are fewer in other languages. Tests like the SinB should be developed in other languages to ensure that children demonstrating "listening" problems can be properly evaluated. American Academy of Audiology.

SinEx DB: a database for single exon coding sequences in mammalian genomes.

PubMed

Jorquera, Roddy; Ortiz, Rodrigo; Ossandon, F; Cárdenas, Juan Pablo; Sepúlveda, Rene; González, Carolina; Holmes, David S

2016-01-01

Eukaryotic genes are typically interrupted by intragenic, noncoding sequences termed introns. However, some genes lack introns in their coding sequence (CDS) and are generally known as 'single exon genes' (SEGs). In this work, a SEG is defined as a nuclear, protein-coding gene that lacks introns in its CDS. Whereas, many public databases of Eukaryotic multi-exon genes are available, there are only two specialized databases for SEGs. The present work addresses the need for a more extensive and diverse database by creating SinEx DB, a publicly available, searchable database of predicted SEGs from 10 completely sequenced mammalian genomes including human. SinEx DB houses the DNA and protein sequence information of these SEGs and includes their functional predictions (KOG) and the relative distribution of these functions within species. The information is stored in a relational database built with My SQL Server 5.1.33 and the complete dataset of SEG sequences and their functional predictions are available for downloading. SinEx DB can be interrogated by: (i) a browsable phylogenetic schema, (ii) carrying out BLAST searches to the in-house SinEx DB of SEGs and (iii) via an advanced search mode in which the database can be searched by key words and any combination of searches by species and predicted functions. SinEx DB provides a rich source of information for advancing our understanding of the evolution and function of SEGs.Database URL: www.sinex.cl. © The Author(s) 2016. Published by Oxford University Press.

Constraints on the Obliquities of Kepler Planet-hosting Stars

NASA Astrophysics Data System (ADS)

Winn, Joshua N.; Petigura, Erik A.; Morton, Timothy D.; Weiss, Lauren M.; Dai, Fei; Schlaufman, Kevin C.; Howard, Andrew W.; Isaacson, Howard; Marcy, Geoffrey W.; Justesen, Anders Bo; Albrecht, Simon

2017-12-01

Stars with hot Jupiters have obliquities ranging from 0° to 180°, but relatively little is known about the obliquities of stars with smaller planets. Using data from the California-Kepler Survey, we investigate the obliquities of stars with planets spanning a wide range of sizes, most of which are smaller than Neptune. First, we identify 156 planet hosts for which measurements of the projected rotation velocity (v\\sin i) and rotation period are both available. By combining estimates of v and v\\sin i, we find nearly all the stars to be compatible with high inclination, and hence, low obliquity (≲20°). Second, we focus on a sample of 159 hot stars ({T}{eff}> 6000 K) for which v\\sin i is available but not necessarily the rotation period. We find six stars for which v\\sin i is anomalously low, an indicator of high obliquity. Half of these have hot Jupiters, even though only 3% of the stars that were searched have hot Jupiters. We also compare the v\\sin i distribution of the hot stars with planets to that of 83 control stars selected without prior knowledge of planets. The mean v\\sin i of the control stars is lower than that of the planet hosts by a factor of approximately π /4, as one would expect if the planet hosts have low obliquities. All these findings suggest that the Kepler planet-hosting stars generally have low obliquities, with the exception of hot stars with hot Jupiters.

A novel reverse phase high-performance liquid chromatography method for standardization of Orthosiphon stamineus leaf extracts

PubMed Central

Saidan, Noor Hafizoh; Aisha, Abdalrahim F.A.; Hamil, Mohd Shahrul Ridzuan; Majid, Amin Malik Shah Abdul; Ismail, Zhari

2015-01-01

Background: Orthosiphon stamineus Benth. (Lamiaceae) is a traditional medicinal plant which has been used in treating various ailments such as kidney diseases, bladder inflammation, arthritis and diabetes. The leaves contain high concentration of phenolic compounds, thus, rosmarinic acid (RA), 3’-hydroxy-5, 6, 7, 4’-tetramethoxyflavone (TMF), sinensetin (SIN) and eupatorin (EUP) were chosen as a marker compounds for standardization of various O. stamineus leaf extracts. Objective: The aim was to develop and validate a new high-performance liquid chromatography (HPLC) method for quantification of 4 marker compounds (RA, TMF, SIN, EUP) in various O. stamineus leaf extracts. Materials and Methods: The method was developed and validated using RP-HPLC-diode-array detection at 320 nm for accuracy, precision and limits of detection and was applied for quantification of it markers in five different extracts prepared in solvents with increasing polarity, using a gradient mobile phase 0.1% formic acid: Acetonitrile at a flow rate of 1 ml/min on reverse phase acclaim polar advantage II C18 column (3 μm, 3 × 150 mm) with 18 min separation time. Results: The developed method provided satisfactory precision, and the accuracy of this method was in the range of 90.2% to 105.5%. All of 4 compounds showed good linearity at R2 > 0.999. Conclusion: The developed method is a simple, cost effective with shorter run time (18 min) in comparison to previous methods (30 min) and utilization of environmental-friendly solvents system. Therefore, this method has the potential to replace currently used methods in the routine standardization work of O. stamineus extracts, raw materials and its commercial products. PMID:25598631

Musician enhancement for speech-in-noise.

PubMed

Parbery-Clark, Alexandra; Skoe, Erika; Lam, Carrie; Kraus, Nina

2009-12-01

To investigate the effect of musical training on speech-in-noise (SIN) performance, a complex task requiring the integration of working memory and stream segregation as well as the detection of time-varying perceptual cues. Previous research has indicated that, in combination with lifelong experience with musical stream segregation, musicians have better auditory perceptual skills and working memory. It was hypothesized that musicians would benefit from these factors and perform better on speech perception in noise than age-matched nonmusician controls. The performance of 16 musicians and 15 nonmusicians was compared on clinical measures of speech perception in noise-QuickSIN and Hearing-In-Noise Test (HINT). Working memory capacity and frequency discrimination were also assessed. All participants had normal hearing and were between the ages of 19 and 31 yr. To be categorized as a musician, participants needed to have started musical training before the age of 7 yr, have 10 or more years of consistent musical experience, and have practiced more than three times weekly within the 3 yr before study enrollment. Nonmusicians were categorized by the failure to meet the musician criteria, along with not having received musical training within the 7 yr before the study. Musicians outperformed the nonmusicians on both QuickSIN and HINT, in addition to having more fine-grained frequency discrimination and better working memory. Years of consistent musical practice correlated positively with QuickSIN, working memory, and frequency discrimination but not HINT. The results also indicate that working memory and frequency discrimination are more important for QuickSIN than for HINT. Musical experience appears to enhance the ability to hear speech in challenging listening environments. Large group differences were found for QuickSIN, and the results also suggest that this enhancement is derived in part from musicians' enhanced working memory and frequency discrimination. For HINT, in which performance was not linked to frequency discrimination ability and was only moderately linked to working memory, musicians still performed significantly better than the nonmusicians. The group differences for HINT were evident in the most difficult condition in which the speech and noise were presented from the same location and not spatially segregated. Understanding which cognitive and psychoacoustic factors as well as which lifelong experiences contribute to SIN may lead to more effective remediation programs for clinical populations for whom SIN poses a particular perceptual challenge. These results provide further evidence for musical training transferring to nonmusical domains and highlight the importance of taking musical training into consideration when evaluating a person's SIN ability in a clinical setting.

A new material platform of Si photonics for implementing architecture of dense wavelength division multiplexing on Si bulk wafer.

PubMed

Zhang, Ziyi; Yako, Motoki; Ju, Kan; Kawai, Naoyuki; Chaisakul, Papichaya; Tsuchizawa, Tai; Hikita, Makoto; Yamada, Koji; Ishikawa, Yasuhiko; Wada, Kazumi

2017-01-01

A new materials group to implement dense wavelength division multiplexing (DWDM) in Si photonics is proposed. A large thermo-optic (TO) coefficient of Si malfunctions multiplexer/demultiplexer (MUX/DEMUX) on a chip under thermal fluctuation, and thus DWDM implementation, has been one of the most challenging targets in Si photonics. The present study specifies an optical materials group for DWDM by a systematic survey of their TO coefficients and refractive indices. The group is classified as mid-index contrast optics (MiDex) materials, and non-stoichiometric silicon nitride (SiN x ) is chosen to demonstrate its significant thermal stability. The TO coefficient of non-stoichiometric SiN x is precisely measured in the temperature range 24-76 °C using the SiN x rings prepared by two methods: chemical vapor deposition (CVD) and physical vapor deposition (PVD). The CVD-SiN x ring reveals nearly the same TO coefficient reported for stoichiometric CVD-Si 3 N 4 , while the value for the PVD-SiN x ring is slightly higher. Both SiN x rings lock their resonance frequencies within 100 GHz in this temperature range. Since CVD-SiN x needs a high temperature annealing to reduce N-H bond absorption, it is concluded that PVD-SiN x is suited as a MiDex material introduced in the CMOS back-end-of-line. Further stabilization is required, considering the crosstalk between two channels; a 'silicone' polymer is employed to compensate for the temperature fluctuation using its negative TO coefficient, called athermalization. This demonstrates that the resonance of these SiN x rings is locked within 50 GHz at the same temperature range in the wavelength range 1460-1620 nm (the so-called S, C, and L bands in optical fiber communication networks). A further survey on the MiDex materials strongly suggests that Al 2 O 3 , Ga 2 O 3 Ta 2 O 5 , HfO 2 and their alloys should provide even more stable platforms for DWDM implementation in MiDex photonics. It is discussed that the MiDex photonics will find various applications such as medical and environmental sensing and in-vehicle data-communication.

Original antigenic sin responses to influenza viruses.

PubMed

Kim, Jin Hyang; Skountzou, Ioanna; Compans, Richard; Jacob, Joshy

2009-09-01

Most immune responses follow Burnet's rule in that Ag recruits specific lymphocytes from a large repertoire and induces them to proliferate and differentiate into effector cells. However, the phenomenon of "original antigenic sin" stands out as a paradox to Burnet's rule of B cell engagement. Humans, upon infection with a novel influenza strain, produce Abs against older viral strains at the expense of responses to novel, protective antigenic determinants. This exacerbates the severity of the current infection. This blind spot of the immune system and the redirection of responses to the "original Ag" rather than to novel epitopes were described fifty years ago. Recent reports have questioned the existence of this phenomenon. Hence, we revisited this issue to determine the extent to which original antigenic sin is induced by variant influenza viruses. Using two related strains of influenza A virus, we show that original antigenic sin leads to a significant decrease in development of protective immunity and recall responses to the second virus. In addition, we show that sequential infection of mice with two live influenza virus strains leads to almost exclusive Ab responses to the first viral strain, suggesting that original antigenic sin could be a potential strategy by which variant influenza viruses subvert the immune system.

The Sin3p PAH Domains Provide Separate Functions Repressing Meiotic Gene Transcription in Saccharomyces cerevisiae ▿

PubMed Central

Mallory, Michael J.; Law, Michael J.; Buckingham, Lela E.; Strich, Randy

2010-01-01

Meiotic genes in budding yeast are repressed during vegetative growth but are transiently induced during specific stages of meiosis. Sin3p represses the early meiotic gene (EMG) by bridging the DNA binding protein Ume6p to the histone deacetylase Rpd3p. Sin3p contains four paired amphipathic helix (PAH) domains, one of which (PAH3) is required for repressing several genes expressed during mitotic cell division. This report examines the roles of the PAH domains in mediating EMG repression during mitotic cell division and following meiotic induction. PAH2 and PAH3 are required for mitotic EMG repression, while electrophoretic mobility shift assays indicate that only PAH2 is required for stable Ume6p-promoter interaction. Unlike mitotic repression, reestablishing EMG repression following transient meiotic induction requires PAH3 and PAH4. In addition, the role of Sin3p in reestablishing repression is expanded to include additional loci that it does not control during vegetative growth. These findings indicate that mitotic and postinduction EMG repressions are mediated by two separate systems that utilize different Sin3p domains. PMID:20971827

Influence of Surface Passivation on AlN Barrier Stress and Scattering Mechanism in Ultra-thin AlN/GaN Heterostructure Field-Effect Transistors.

PubMed

Lv, Y J; Song, X B; Wang, Y G; Fang, Y L; Feng, Z H

2016-12-01

Ultra-thin AlN/GaN heterostructure field-effect transistors (HFETs) with, and without, SiN passivation were fabricated by the same growth and device processes. Based on the measured DC characteristics, including the capacitance-voltage (C-V) and output current-voltage (I-V) curves, the variation of electron mobility with gate bias was found to be quite different for devices with, and without, SiN passivation. Although the AlN barrier layer is ultra thin (c. 3 nm), it was proved that SiN passivation induces no additional tensile stress and has no significant influence on the piezoelectric polarization of the AlN layer using Hall and Raman measurements. The SiN passivation was found to affect the surface properties, thereby increasing the electron density of the two-dimensional electron gas (2DEG) under the access region. The higher electron density in the access region after SiN passivation enhanced the electrostatic screening for the non-uniform distributed polarization charges, meaning that the polarization Coulomb field scattering has a weaker effect on the electron drift mobility in AlN/GaN-based devices.

Dopamine Dysfunction in DYT1 Dystonia

DTIC Science & Technology

2015-07-01

20mM Tris-Cl (pH 7.6), 137 mM NaCl, 0.1% Tween 20, the membranes were incubated overnight at 4°C with rabbit anti-tor- sinA antibody (1:500; Abcam...during the juvenile period to changes in tor- sinA expression or function. Another consideration is the potential compensatory effects of torsinB, which...Buckley AC, Burdette AJ, et al. (2010) Chemical enhancement of tor- sinA function in cell and animal models of torsion dystonia. Dis Model Mech 3: 386–396

The Aerodynamics of a Slightly Yawing Supersonic Cone

DTIC Science & Technology

1945-07-10

djB* v. Substituting from Bq . (18), A • . A ’ S* + A, K cos njrf + xj sin n*0 * v + 2-,.(yn cos ^ + *n sin "^ o o Tho terms that do...not -vanish idth e must caned,: slnco ü, v, and so forth, sat - isfy tho oquatiqaof motion rdth £ • 0.. This is, of courso, confirmed by Sq. (9\\ RE...explicitly in terms of quadra- tures. The usual integrating factor is - 1/üW- WJB sin 9, by Bq . (10), the constant of integration being irrelevant

Illness theodicies in the New Testament.

PubMed

Price, R M

1986-12-01

The New Testament writers advocate or at least mention six different religious explanations for the origin of sickness. First, Satan may thus victimize the innocent. Second, God may send sickness as a punishment for the sufferer's sins. Third, God may send sickness to punish one's parents' sins. Fourth, God may so punish one's own sins committed in a previous life. Fifth, God may inflict illness in order to show his power by subsequent healing. Sixth, God may inflict illness in order to show his power by sustaining the sufferer through the illness instead of healing it.

A novel reverse phase high-performance liquid chromatography method for standardization of Orthosiphon stamineus leaf extracts.

PubMed

Saidan, Noor Hafizoh; Aisha, Abdalrahim F A; Hamil, Mohd Shahrul Ridzuan; Majid, Amin Malik Shah Abdul; Ismail, Zhari

2015-01-01

Orthosiphon stamineus Benth. (Lamiaceae) is a traditional medicinal plant which has been used in treating various ailments such as kidney diseases, bladder inflammation, arthritis and diabetes. The leaves contain high concentration of phenolic compounds, thus, rosmarinic acid (RA), 3'-hydroxy-5, 6, 7, 4'-tetramethoxyflavone (TMF), sinensetin (SIN) and eupatorin (EUP) were chosen as a marker compounds for standardization of various O. stamineus leaf extracts. The aim was to develop and validate a new high-performance liquid chromatography (HPLC) method for quantification of 4 marker compounds (RA, TMF, SIN, EUP) in various O. stamineus leaf extracts. The method was developed and validated using RP-HPLC-diode-array detection at 320 nm for accuracy, precision and limits of detection and was applied for quantification of it markers in five different extracts prepared in solvents with increasing polarity, using a gradient mobile phase 0.1% formic acid: Acetonitrile at a flow rate of 1 ml/min on reverse phase acclaim polar advantage II C18 column (3 μm, 3 × 150 mm) with 18 min separation time. The developed method provided satisfactory precision, and the accuracy of this method was in the range of 90.2% to 105.5%. All of 4 compounds showed good linearity at R2 > 0.999. The developed method is a simple, cost effective with shorter run time (18 min) in comparison to previous methods (30 min) and utilization of environmental-friendly solvents system. Therefore, this method has the potential to replace currently used methods in the routine standardization work of O. stamineus extracts, raw materials and its commercial products.

Adverse Outcomes After Palliative Radiation Therapy for Uncomplicated Spine Metastases: Role of Spinal Instability and Single-Fraction Radiation Therapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lam, Tai-Chung, E-mail: lamtaichung@gmail.com; Uno, Hajime; Krishnan, Monica

2015-10-01

Purpose: Level I evidence demonstrates equivalent pain response after single-fraction (SF) or multifraction (MF) radiation therapy (RT) for bone metastases. The purpose of this study is to provide additional data to inform the incidence and predictors of adverse outcomes after RT for spine metastases. Methods and Materials: At a single institution, 299 uncomplicated spine metastases (without cord compression, prior RT, or surgery) treated with RT from 2008 to 2013 were retrospectively reviewed. The spinal instability neoplastic score (SINS) was used to assess spinal instability. The primary outcome was time to first spinal adverse event (SAE) at the site, including symptomaticmore » vertebral fracture, hospitalization for site-related pain, salvage surgery, interventional procedure, new neurologic symptoms, or cord compression. Fine and Gray's multivariable model assessed associations of the primary outcome with SINS, SF RT, and other significant baseline factors. Propensity score matched analysis further assessed the relationship of SF RT to first SAEs. Results: The cumulative incidence of first SAE after SF RT (n=66) was 6.8% at 30 days, 16.9% at 90 days, and 23.6% at 180 days. For MF RT (n=233), the incidence was 3.5%, 6.4%, and 9.2%, respectively. In multivariable analysis, SF RT (hazard ratio [HR] = 2.8, 95% confidence interval [CI] 1.5-5.2, P=.001) and SINS ≥11 (HR=2.5 , 95% CI 1.3-4.9, P=.007) were predictors of the incidence of first SAE. In propensity score matched analysis, first SAEs had developed in 22% of patients with SF RT versus 6% of those with MF RT cases (HR=3.9, 95% CI 1.6-9.6, P=.003) at 90 days after RT. Conclusion: In uncomplicated spinal metastases treated with RT alone, spinal instability with SINS ≥11 and SF RT were associated with a higher rate of SAEs.« less

Rotation-Activity Correlations in K and M Dwarfs. I. Stellar Parameters and Compilations of v sin I and P/sin I for a Large Sample of Late-K and M Dwarfs

NASA Astrophysics Data System (ADS)

Houdebine, E. R.; Mullan, D. J.; Paletou, F.; Gebran, M.

2016-05-01

The reliable determination of rotation-activity correlations (RACs) depends on precise measurements of the following stellar parameters: T eff, parallax, radius, metallicity, and rotational speed v sin I. In this paper, our goal is to focus on the determination of these parameters for a sample of K and M dwarfs. In a future paper (Paper II), we will combine our rotational data with activity data in order to construct RACs. Here, we report on a determination of effective temperatures based on the (R-I) C color from the calibrations of Mann et al. and Kenyon & Hartmann for four samples of late-K, dM2, dM3, and dM4 stars. We also determine stellar parameters (T eff, log(g), and [M/H]) using the principal component analysis-based inversion technique for a sample of 105 late-K dwarfs. We compile all effective temperatures from the literature for this sample. We determine empirical radius-[M/H] correlations in our stellar samples. This allows us to propose new effective temperatures, stellar radii, and metallicities for a large sample of 612 late-K and M dwarfs. Our mean radii agree well with those of Boyajian et al. We analyze HARPS and SOPHIE spectra of 105 late-K dwarfs, and we have detected v sin I in 92 stars. In combination with our previous v sin I measurements in M and K dwarfs, we now derive P/sin I measures for a sample of 418 K and M dwarfs. We investigate the distributions of P/sin I, and we show that they are different from one spectral subtype to another at a 99.9% confidence level. Based on observations available at Observatoire de Haute Provence and the European Southern Observatory databases and on Hipparcos parallax measurements.

DNA–PKcs–SIN1 complexation mediates low-dose X-ray irradiation (LDI)-induced Akt activation and osteoblast differentiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Yong; Fang, Shi-ji; Zhu, Li-juan

Highlights: • LDI increases ALP activity, promotes type I collagen (Col I)/Runx2 mRNA expression. • LDI induces DNA–PKcs activation, which is required for osteoblast differentiation. • Akt activation mediates LDI-induced ALP activity and Col I/Runx2 mRNA increase. • DNA–PKcs–SIN1 complexation mediates LDI-induced Akt Ser-473 phosphorylation. • DNA–PKcs–SIN1 complexation is important for osteoblast differentiation. - Abstract: Low-dose irradiation (LDI) induces osteoblast differentiation, however the underlying mechanisms are not fully understood. In this study, we explored the potential role of DNA-dependent protein kinase catalytic subunit (DNA–PKcs)–Akt signaling in LDI-induced osteoblast differentiation. We confirmed that LDI promoted mouse calvarial osteoblast differentiation, which wasmore » detected by increased alkaline phosphatase (ALP) activity as well as mRNA expression of type I collagen (Col I) and runt-related transcription factor 2 (Runx2). In mouse osteoblasts, LDI (1 Gy) induced phosphorylation of DNA–PKcs and Akt (mainly at Ser-473). The kinase inhibitors against DNA–PKcs (NU-7026 and NU-7441) or Akt (LY294002, perifosine and MK-2206), as well as partial depletion of DNA–PKcs or Akt1 by targeted-shRNA, dramatically inhibited LDI-induced Akt activation and mouse osteoblast differentiation. Further, siRNA-knockdown of SIN1, a key component of mTOR complex 2 (mTORC2), also inhibited LDI-induced Akt Ser-473 phosphorylation as well as ALP activity increase and Col I/Runx2 expression in mouse osteoblasts. Co-immunoprecipitation (Co-IP) assay results demonstrated that LDI-induced DNA–PKcs–SIN1 complexation, which was inhibited by NU-7441 or SIN1 siRNA-knockdown in mouse osteoblasts. In summary, our data suggest that DNA–PKcs–SIN1 complexation-mediated Akt activation (Ser-473 phosphorylation) is required for mouse osteoblast differentiation.« less

Protective effects of Lagerstroemia speciosa on 3-morpholinosydnonimine (SIN-1)-induced oxidative stress in HIT-T15 pancreatic β cells.

PubMed

Song, Jia-Le; Zhao, Xin; Wang, Qiang; Zhang, Ting

2013-05-01

Reactive oxygen species (ROS)-induced pancreatic β cell death affects insulin secretion and is important in the pathogenesis of diabetes. Lagerstroemia speciosa, a traditional folk medicine, has been used for t he prevention and treatment of diabetes. However, whether Lagerstroemia speciosa has a cytoprotective effect on pancreatic β cells remains to be elucidated. The present study aimed to investigate the cytoprotective effects of hot water extracts from Lagerstroemia speciosa leaves (LWE) on 3-morpholinosydnonimine (SIN-1)-induced oxidative damage in Syrian hamster pancreatic insulinoma HIT-T15 cells. The HIT-T15 cells were first treated with SIN-1 (50 µM) for 24 h and then co-incubated with LWE for 48 h. SIN-1 significantly decreased HIT-T15 cell viability (P<0.05); however, LWE did not exert a significant cytotoxic effect and increased the viability of HIT-T15 cells in a dose‑dependent manner. To further investigate the protective effects of LWE on SIN-1‑induced oxidative stress in HIT-T15 cells, the cellular levels of ROS, lipid peroxidation and endogenous antioxidant enzymes, including superoxide dismutase (SOD), catalase (CAT) and glutathione peroxidase (GSH-px), were determined. LWE decreased the intracellular levels of ROS and lipid peroxidation, and increased the activities of antioxidant enzymes. These results suggest that LWE has a cytoprotective effect against SIN-1‑induced oxidative stress in HIT-T15 cells through the inhibition of lipid peroxidation, a decrease in ROS levels and an increase in antioxidant enzyme activity. In addition, LWE increased insulin secretion in SIN-1-treated HIT-T15 cells. Our results suggested that LWE were effective in the treatment of diabetes. Further studies are required to study the anti-diabetic molecular mechanism in a cell model.

ROTATION–ACTIVITY CORRELATIONS IN K AND M DWARFS. I. STELLAR PARAMETERS AND COMPILATIONS OF v sin i AND P /sin i FOR A LARGE SAMPLE OF LATE-K AND M DWARFS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Houdebine, E. R.; Mullan, D. J.; Paletou, F.

The reliable determination of rotation–activity correlations (RACs) depends on precise measurements of the following stellar parameters: T {sub eff}, parallax, radius, metallicity, and rotational speed v sin i . In this paper, our goal is to focus on the determination of these parameters for a sample of K and M dwarfs. In a future paper (Paper II), we will combine our rotational data with activity data in order to construct RACs. Here, we report on a determination of effective temperatures based on the ( R – I ){sub C} color from the calibrations of Mann et al. and Kenyon andmore » Hartmann for four samples of late-K, dM2, dM3, and dM4 stars. We also determine stellar parameters ( T {sub eff}, log( g ), and [M/H]) using the principal component analysis–based inversion technique for a sample of 105 late-K dwarfs. We compile all effective temperatures from the literature for this sample. We determine empirical radius–[M/H] correlations in our stellar samples. This allows us to propose new effective temperatures, stellar radii, and metallicities for a large sample of 612 late-K and M dwarfs. Our mean radii agree well with those of Boyajian et al. We analyze HARPS and SOPHIE spectra of 105 late-K dwarfs, and we have detected v sin i in 92 stars. In combination with our previous v sin i measurements in M and K dwarfs, we now derive P /sin i measures for a sample of 418 K and M dwarfs. We investigate the distributions of P /sin i , and we show that they are different from one spectral subtype to another at a 99.9% confidence level.« less

The Sinuosity of Atmospheric Circulation over North America and its Relationship to Arctic Climate Change and Extreme Events

NASA Astrophysics Data System (ADS)

Vavrus, S. J.; Wang, F.; Martin, J. E.; Francis, J. A.

2015-12-01

Recent research has suggested a relationship between mid-latitude weather and Arctic amplification (AA) of global climate change via a slower and wavier extratropical circulation inducing more extreme events. To test this hypothesis and to quantify the waviness of the extratropical flow, we apply a novel application of the geomorphological concept of sinuosity (SIN) over greater North America. SIN is defined as the ratio of the curvilinear length of a geopotential height contour to the perimeter of its equivalent latitude, where the contour and the equivalent latitude enclose the same area. We use 500 hPa daily heights from reanalysis and model simulations to calculate past and future SIN. The circulation exhibits a distinct annual cycle of maximum SIN (waviness) in summer and a minimum in winter, inversely related to the annual cycle of zonal wind speed. Positive trends in SIN have emerged in recent decades during winter and summer at several latitude bands, generally collocated with negative trends in zonal wind speeds. High values of SIN coincide with many prominent extreme-weather events, including Superstorm Sandy. RCP8.5 simulations (2006-2100) project a dipole pattern of zonal wind changes that varies seasonally. In winter, AA causes inflated heights over the Arctic relative to mid-latitudes and an associated weakening (strengthening) of the westerlies north (south) of 40N. The AA signal in summer is strongest over upper-latitude land, promoting localized atmospheric ridging aloft with lighter westerlies to the south and stronger zonal winds to the north. The changes in wind speeds in both seasons are inversely correlated with SIN, indicating a wavier circulation where the flow weakens. In summer the lighter winds over much of the U. S. resemble circulation anomalies observed during extreme summer heat and drought. Such changes may be linked to enhanced heating of upper-latitude land surfaces caused by earlier snow melt during spring-summer.

Ultra-low noise TES bolometer arrays for SAFARI instrument on SPICA

NASA Astrophysics Data System (ADS)

Khosropanah, P.; Suzuki, T.; Ridder, M. L.; Hijmering, R. A.; Akamatsu, H.; Gottardi, L.; van der Kuur, J.; Gao, J. R.; Jackson, B. D.

2016-07-01

SRON is developing ultra-low noise Transition Edge Sensors (TESs) based on a superconducting Ti/Au bilayer on a suspended SiN island with SiN legs for the SAFARI instrument aboard the SPICA mission. We successfully fabricated TESs with very narrow (0.5-0.7 μm) and thin (0.25 μm) SiN legs on different sizes of SiN islands using deep reactiveion etching process. The pixel size is 840x840 μm2 and there are variety of designs with and without optical absorbers. For TESs without absorbers, we measured electrical NEPs as low as <1x10-19 W/√Hz with response time of 0.3 ms and reached the phonon noise limit. Using TESs with absorbers, we quantified the darkness of our setup and confirmed a photon noise level of 2x10-19 W/√Hz.

Synchrotron Radiation Damage Mechanism of X-Ray Mask Membranes Irradiated in Helium Environment

NASA Astrophysics Data System (ADS)

Arakawa, Tomiyuki; Okuyama, Hiroshi; Okada, Koichi; Nagasawa, Hiroyuki; Syoki, Tsutomu; Yamaguchi, Yoh-ichi

1992-12-01

The mechanism of X-ray mask membrane displacement induced by synchrotron radiation (SR) has been discussed. Silicon nitride (SiN) and silicon carbide (SiC) membranes were irradiated by SR in a 1 atm helium ambient. SR-induced displacement for both membranes was 25-97 nm (σ). Oxygen concentration in both SiN and SiC was below 0.01 in O/Si atomic ratio. Although an increase in dangling bond density of SiN was observed, no remarkable increase in spin density was detected in SiC. Moreover, the most important finding was that thin oxides were grown on the membrane surface after SR irradiation. From these results, it is considered that the oxide growth on SiC membrane surfaces, and both the oxide growth and the increase of dangling bond density in SiN play an important role in the SR-induced displacement for the X-ray mask membranes.

Freedom in responsibility: a response.

PubMed

Waters, Brent

2005-08-01

This paper is a critical response to Elisabeth Gräb-Schmidt's article "Freedom in responsibility: On the relevance of 'sin' as hermeneutic guiding principle in bioethical decision making." Gräb-Schmidt's chief contention is that ethics begins with anthropology, and that moral responsibility is thereby grounded within a set of given limits. Freedom is distorted into sin when these limits are transgressed. My principal complaint is that her account of the relationship between freedom and sin is grounded in a tragic ontology. Alternatively, I contend that anthropology is grounded in Christology in which freedom is a gift of the Spirit. Consequently, sin is not so much tragic as it marks a refusal of humans to accept their divine election. The issues of human cloning and embryonic stem-cell research are used to exemplify what difference these respective differences might make in a process of moral deliberation.

Sin, suffering, and the need for the theological virtues.

PubMed

Jones, David Albert

2006-08-01

This article examines the account of the relationship between sin and suffering provided by J. L. A. Garcia in "Sin and Suffering in a Catholic Understanding of Medical Ethics," in this issue. Garcia draws on the (Roman) Catholic tradition and particularly on the thought of Thomas Aquinas, who remains an important resource for Catholic theology. Nevertheless, his interpretation of Thomas is open to criticism, both in terms of omissions and in terms of positive claims. Garcia includes those elements of Thomas that are purely philosophical, such as natural law and acquired virtue, but neglects the theological and infused virtues, the gifts and fruits of the Holy Spirit, and the beatitudes. These omissions distort his account of the Christian life so that he underplays both the radical problem posed by sin (and suffering), and the radical character of the ultimate solution: redemption in Christ through the grace of the Holy Spirit.

The original risk: overtheologizing ethics and undertheologizing sin.

PubMed

Müller, Denis

2007-01-01

The project of articulating a theological ethics on the basis of liturgical anthropology is bound to fail if the necessary consequence is that one has to quit the forum of critical modern rationality. The risk of Engelhardt's approach is to limit rationality to a narrow vision of reason. Sin is not to be understood as the negation of human holiness, but as the negation of divine holiness. The only way to renew theological ethics is to understand sin as the anthropological and ethical expression of the biblical message of the justification by faith only. Sin is therefore a secondary category, which can only by interpreted in light of the positive manifestation of liberation, justification, and grace. The central issue of Christian ethics is not ritual purity or morality, but experience, confession and recognition of our own injustice in our dealing with God and men.

Electron Neutrino Appearance in the MINOS Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Orchanian, Mhair-armen Hagop

2012-01-01

This thesis describes a search for v e appearance in the two-detector long-baseline MINOS neutrino experiment at Fermilab, based on a data set representing an exposure of 8.2×10 20 protons on the NuMI target. The analysis detailed herein represents an increase in sensitivity to the θ 13 mixing angle of approximately 25% over previous analyses, due to improvements in the event discriminant and fitting technique. Based on our observation, we constrain the value of θ 13 further, finding 2 sin 2θ 23 sin 2θ 13< 0.12(0.20) at the 90% confidence level for δ CP = 0 and themore » normal (inverted) neutrino mass hierarchy. The best-fit value is 2 sin 2θ 23 sin 2θ 13 = 0.041 +0.047 -0.031(0.079 +0.071 -0.053) under the same assumptions. We exclude the θ 13 = 0 hypothesis at the 89% confidence level.« less

Toward an Increased Understanding of the Singularity Expansion Method.

DTIC Science & Technology

1980-12-01

distribution unlimited. DTIC AIR-FORCE WEAPONS LABORATORY ELECTE Air Force Systems Command SJUL 16 18 OmKirtland Air Force Base, NM 87117 S B 82 07...EMP community. This report does not address the applications of the method to EMP system effects, rather we elaborate on the contribution of SEM to an...IL (10) E S where SL =Lim far [GVOE - OEGr2 sinO d~do (11) 15 .1 with 0, , and r being spherical coordinates defined in a coordinate system having

A three axis turntable's online initial state measurement method based on the high-accuracy laser gyro SINS

NASA Astrophysics Data System (ADS)

Gao, Chunfeng; Wei, Guo; Wang, Qi; Xiong, Zhenyu; Wang, Qun; Long, Xingwu

2016-10-01

As an indispensable equipment in inertial technology tests, the three-axis turntable is widely used in the calibration of various types inertial navigation systems (INS). In order to ensure the calibration accuracy of INS, we need to accurately measure the initial state of the turntable. However, the traditional measuring method needs a lot of exterior equipment (such as level instrument, north seeker, autocollimator, etc.), and the test processing is complex, low efficiency. Therefore, it is relatively difficult for the inertial measurement equipment manufacturers to realize the self-inspection of the turntable. Owing to the high precision attitude information provided by the laser gyro strapdown inertial navigation system (SINS) after fine alignment, we can use it as the attitude reference of initial state measurement of three-axis turntable. For the principle that the fixed rotation vector increment is not affected by measuring point, we use the laser gyro INS and the encoder of the turntable to provide the attitudes of turntable mounting plat. Through this way, the high accuracy measurement of perpendicularity error and initial attitude of the three-axis turntable has been achieved.

The Karmen2 quest for νμ → νe oscillations

NASA Astrophysics Data System (ADS)

Steidl, M.; Karmen Collaboration

2002-07-01

Neutrino oscillations are a sensitive method to probe neutrinos for masses. The neutrino experiment K ARMEN is searching for νμ → νe oscillations at the neutron spallation source ISIS by using νμ from the decay at rest μ + → e + + ν e + νμ. The appearance of an electron-antineurino νe is detected via the inverse beta reaction p ( νe, e+) n on the free protons of the detector, which is basically a segmented tank with a volume of 65 m3, filled with liquid scintillator. Analyzing the data set recorded from Feb.1997 up to March 2000 the search of νe appearance yields no hints for neutrino oscillations. Applying a likelihood method to the measured event sample of 11 events (background expectation 12.3 events), we deduce an upper limit of sin 2(2Θ) < 1.3 · 10 -3 for large δ m2 > 100 eV 2 and δ m2 ″ 0.049 eV 2 for sin 2(2Θ)=1. Due to these results the parameter space of the claim νμ → νe oscillations by the LSND experiment is strongly restricted and thus the LSND result is not confirmed.

Theoretical study of the electronic states of newly detected dications. Case of MgS2+ AND SiN2+

NASA Astrophysics Data System (ADS)

Khairat, Toufik; Salah, Mohammed; Marakchi, Khadija; Komiha, Najia

2017-08-01

The dications MgS2+ and SiN2+, experimentally observed by mass spectroscopy, are theoretically studied here. The potential energy curves of the electronic states of the two dications MgS2+ and SiN2+ are mapped and their spectroscopic parameters determined by analysis of the electronic, vibrational and rotational wave functions obtained by using complete active space self-consistent field (CASSCF) calculations, followed by the internally contracted multi-reference configuration interaction (MRCI)+Q associated with the AV5Z correlation consistent atomic orbitals basis sets. In the following, besides the characterization of the potential energy curves, excitation and dissociation energies, spectroscopic constants and a double-ionization spectra of MgS and SiN are determined using the transition moments values and Franck-Condon factors. The electronic ground states of the two dications appear to be of X3∑-nature for MgS2+ and X4∑- for SiN2+ and shows potential wells of about 1.20 eV and 1.40 eV, respectively. Several excited states of these doubly charged molecules also depicted here are slightly bound. The adiabatic double-ionization energies were deduced, at 21.4 eV and 18.4 eV, respectively, from the potential energy curves of the electronic ground states of the neutral and charged species. The neutral molecules, since involved, are also investigated here. From all these results, the experimental lines of the mass spectra of MgS and SiN could be partly assigned.

Outbreaks of health care-associated influenza-like illness in France: Impact of electronic notification.

PubMed

Munier-Marion, Elodie; Bénet, Thomas; Dananché, Cédric; Soing-Altach, Sophan; Maugat, Sylvie; Vaux, Sophie; Vanhems, Philippe

2017-11-01

Mandatory notification of health care-associated (HA) infections, including influenza-like illness (ILI) outbreaks, has been implemented in France since 2001. In 2012, the system moved to online electronic notification of HA infections (e-SIN). The objectives of this study are to describe ILI outbreak notifications to Santé publique France (SPF), the French national public health agency, and to evaluate the impact of notification dematerialization. All notifications of HA ILI outbreaks between July 2001 and June 2015 were included. Notifications before and after e-SIN implementation were compared regarding notification delay and information exhaustiveness. Overall, 506 HA ILI outbreaks were reported, accounting for 7,861 patients and health care professionals. Median delay between occurrence of the first case and notification was, respectively, 32 and 13 days before and after e-SIN utilization (P < .001). Information exhaustiveness was improved by electronic notification regarding HA status (8.5% of missing data before and 2.3% after e-SIN, P = .003), hypotheses of cause (25.4% of missing data before vs 8.0% after e-SIN, P < .001), and level of event control (23.7% of missing data before vs 7.5% after e-SIN, P < .001). HA influenza notifications, including HA ILI or influenza, to health authorities are essential to guide decisional instances and health care practices. Electronic notifications have improved the timeliness and quality of information transmitted. Copyright © 2017 Association for Professionals in Infection Control and Epidemiology, Inc. Published by Elsevier Inc. All rights reserved.

Transformation of a metaphor: semantic shift in a Cantonese term 'Chi Sin' denoting insanity.

PubMed

Ng, J Y W; Chen, E Y H

2015-03-01

The historical evolution of the existing terms used to describe insanity may be able to shed light on the formation of stigma towards psychosis patients. In Hong Kong, a widely used Cantonese term for insanity 'Chi Sin' provides a unique example because of its neutral original sense, as it literally means misconnection in a network circuit. We attempt to trace the origin and subsequent evolution of the term 'Chi Sin' from its early use to the present day to understand how local Hong Kong people have attached increasingly negative connotations to this scientific term since the mid-20th century. We sampled as many newspapers and magazines published in Hong Kong from 1939 to June 2014 as possible, and sampled 7 popular local movies from the 1950s and 1960s. We also searched all the newspapers published in Hong Kong, Macau, Taiwan, and Mainland China from January 1998 to June 2014, and searched several other local historical resources. In one early use of 'Chi Sin' in 1939, the term was only used in a technical sense to describe 'short circuiting'. We found that the development of the telephone system, the Strowger system, in Hong Kong is closely related to the evolution of the semantics of the term 'Chi Sin'. The original meaning of short circuitry of the term 'Chi Sin' is no longer used, and it has become a dead metaphor through repeated use with negative emotional connotations. This illustrates some of the factors facilitating the emergence of a metaphor with subsequent semantic drift.

High S/N Echelle spectroscopy in young stellar groups. II. Rotational velocities of early-type stars in SCO OB2.

NASA Astrophysics Data System (ADS)

Brown, A. G. A.; Verschueren, W.

1997-03-01

We investigate the rotational velocities of early-type stars in the Sco OB2 association. We measure v.sin(i) for 156 established and probable members of the association. The measurements are performed with three different techniques, which are in increasing order of expected v.sin(i): 1) converting the widths of spectral lines directly to v.sin(i), 2) comparing artificially broadened spectra of low v.sin(i) stars to the target spectrum, 3) comparing the HeI λ4026 line profile to theoretical models. The sample is extended with literature data for 47 established members of Sco OB2. Analysis of the v.sin(i) distributions shows that there are no significant differences between the subgroups of Sco OB2. We find that members of the binary population of Sco OB2 on the whole rotate more slowly than the single stars. In addition, we find that the B7-B9 single star members rotate significantly faster than their B0-B6 counterparts. We test various hypotheses for the distribution of v.sin(i) in the association. The results show that we cannot clearly exclude any form of random distribution of the direction and/or magnitude of the intrinsic rotational velocity vector. We also investigate the effects of rotation on colours in the Walraven photometric system. We show that positions of B7-B9 single dwarfs above the main sequence are a consequence of rotation. This establishes the influence of rotation on the Walraven colours, due primarily to surface gravity effects.

48 CFR 538.7002 - General.

Code of Federal Regulations, 2010 CFR

2010-10-01

..., regional, or tribal government, or any instrumentality thereof (including any local educational agency or... contracts containing information technology SINs, and Schedule 84 contracts. A listing of the participating... Consolidated Schedule contracts containing information technology SINs, and Schedule 84 contracts, is available...

Contribution to the search of binaries among Am stars. II. HD 81976 and HD 98880, double-lined spectroscopic binaries

NASA Astrophysics Data System (ADS)

Carquillat, J.-M.; Ginestet, N.; Prieur, J.-L.

2001-04-01

We present the results of the observations of two Am stars of eighth magnitude, the double-lined spectroscopic binaries HD 81976 and HD 98880, carried out with the CORAVEL instrument at the Observatoire de Haute-Provence in order to determine their orbital elements. We found 1) for HD 81976: P = 5.655750 days, T = 2449785.941 HJD, omega = 341.4deg, e = 0.061, K1 = 61.68 km s-1, K2 = 63.84 km s-1, V0 = 19.85 km s-1, a1 sin i = 4.788 Gm, a2 sin i = 4.956 Gm, M1 sin 3 i = 0.5875 Msun, M2 sin 3 i = 0.5676 Msun, and 2) for HD 98880: P = 14.20783 days, T0 = 2448682.883 HJD (ascending node), e = 0., K1 = 42.47 km s-1, K2 = 49.16 km s-1, V0 = 2.40 km s-1, a1 sin i = 8.298 Gm, a2 sin i = 9.604 Gm, M1 sin 3 i = 0.6091 Msun, M2 sin 3 i = 0.5262 Msun. The first of these two systems, HD 81976, is formed by two quasi-identical stars, and the Hipparcos data (MV, B-V) are consistent with late A stars in effective temperature; it is likely that the components rotate synchronised with the orbital motion. A third body may be present in this system since (i) the orbit has a significant eccentricity despite its short period and (ii) the systemic velocity V0 shows a possible drift. For the second system, HD 98880, we give Delta mB 1.25 and we propose a simple model based upon Strömgren photometric indices and the HR theoretical diagram of Schaller et al (1992) in addition to orbital parameters and Hipparcos data: Teff = 7000 K, log 10 g = 4.0, M1 = 1.9 Msun, M2 = 1.6 Msun, log 10(age) = 9.12. The components do not rotate synchronously contrary to HD 81976. Both binaries appear to be detached systems without possibility of eclipses. Based on observations made at the Haute-Provence Observatory, France.

48 CFR 538.7002 - General.

Code of Federal Regulations, 2014 CFR

2014-10-01

... contracts containing information technology SINs, and Schedule 84 contracts. A listing of the participating... Consolidated Schedule contracts containing information technology SINs, and Schedule 84 contracts, is available... institution of higher education). (c) Pub.L. 110-248, The Local Preparedness Acquisition Act, authorizes the...

48 CFR 538.7002 - General.

Code of Federal Regulations, 2012 CFR

2012-10-01

... contracts containing information technology SINs, and Schedule 84 contracts. A listing of the participating... Consolidated Schedule contracts containing information technology SINs, and Schedule 84 contracts, is available... institution of higher education). (c) Pub.L. 110-248, The Local Preparedness Acquisition Act, authorizes the...

48 CFR 538.7002 - General.

Code of Federal Regulations, 2013 CFR

2013-10-01

... contracts containing information technology SINs, and Schedule 84 contracts. A listing of the participating... Consolidated Schedule contracts containing information technology SINs, and Schedule 84 contracts, is available... institution of higher education). (c) Pub.L. 110-248, The Local Preparedness Acquisition Act, authorizes the...

Verification of a Micro-Thrusting Model to Maintain Satellites in Low Orbit.

DTIC Science & Technology

1987-06-01

RND*DT*DT CL2PzAMOD(CL2P,6 .283185307179600) IF(CL2P)520, 530,530 520 CLZP=CL2P+6.Z831853071796D0 530 GZP =G1ZPm0T+GoZP H2PzHl2P*DT+H0ZP SINEG=SIN...EDLz.500NE2P*CLZIP*SIN (2.* GZP )+C8*CDSING+E2P*Cl*COS (S.*OZP)- 1 ETA3*D2 AID14.:SIN(CL2P) AID15zCOS(CLZP) ESLCE *AID14+EDL*AI0l5 ECLsC! *AID15

Isotropic plasma etching of Ge Si and SiN x films

DOE PAGES

Henry, Michael David; Douglas, Erica Ann

2016-08-31

This study reports on selective isotropic dry etching of chemically vapor deposited (CVD) Ge thin film, release layers using a Shibaura chemical downstream etcher (CDE) with NF 3 and Ar based plasma chemistry. Relative etch rates between Ge, Si and SiN x are described with etch rate reductions achieved by adjusting plasma chemistry with O 2. Formation of oxides reducing etch rates were measured for both Ge and Si, but nitrides or oxy-nitrides created using direct injection of NO into the process chamber were measured to increase Si and SiN x etch rates while retarding Ge etching.

Fabrication of high-quality superconductor-insulator-superconductor junctions on thin SiN membranes

NASA Technical Reports Server (NTRS)

Garcia, Edouard; Jacobson, Brian R.; Hu, Qing

1993-01-01

We have successfully fabricated high-quality and high-current density superconductor-insulator-superconductor (SIS) junctions on freestanding thin silicon nitride (SIN) membranes. These devices can be used in a novel millimeter-wave and THz receiver system which is made using micromachining. The SIS junctions with planar antennas were fabricated first on a silicon wafer covered with a SiN membrane, the Si wafer underneath was then etched away using an anisotropic KOH etchant. The current-voltage characteristics of the SIS junctions remained unchanged after the whole process, and the junctions and the membrane survived thermal cycling.

The Control of Human Arm Movement: Models and Mechanical Constraints

DTIC Science & Technology

1990-06-01

joints o linear joint angle sensors These assumptions may be refined as needed (e.g., muscle geometry may be included), but such additional complexity... C +y (2.4) 26 where W_ = (a, a2 Y = (1 0 1 O )T, = , 9 and cos( o ’) cos(o4) cos(q1) sin( o ) sin(44) sin(01) C 1= (2.5) coS(qS) coS(02) coS(0b) The least...squares solution is o = (CTC)-1CT(-y). A unique solution is guaranteed provided that the columns of C are independent. Observe that the columns of C

Dynamics and Control of a Minimally Actuated Biomimetic Vehicle: Part 1 - Aerodynamic Model (Postprint)

DTIC Science & Technology

2009-08-01

B L     LW Downstroke rcp B LWD =     xWPcp sinα+∆x B L xWPcp sinφLW cosα− y WP cp cosφLW − w 2 xWPcp cosφLW cosα + y WP cp sinφLW +∆z B L...associated with each wing and stroke are given by MBRWU = rcp B RWU × FBRWU MBRWD = rcp B RWD × FBRWD MBLWU = rcp B LWU × FBLWU MBLWD = rcp B LWD × FBLWD (14

Measurement of the Weak Mixing Angle in Moller Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klejda, B.

2005-01-28

The weak mixing parameter, sin{sup 2} {theta}{sub w}, is one of the fundamental parameters of the Standard Model. Its tree-level value has been measured with high precision at energies near the Z{sup 0} pole; however, due to radiative corrections at the one-loop level, the value of sin{sup 2} {theta}{sub w} is expected to change with the interaction energy. As a result, a measurement of sin{sup 2} {theta}{sub w} at low energy (Q{sup 2} << m{sub Z}, where Q{sup 2} is the momentum transfer and m{sub Z} is the Z boson mass), provides a test of the Standard Model at themore » one-loop level, and a probe for new physics beyond the Standard Model. One way of obtaining sin{sup 2} {theta}{sub w} at low energy is from measuring the left-right, parity-violating asymmetry in electron-electron (Moeller) scattering: A{sub PV} = {sigma}{sub R}-{sigma}{sub L}/{sigma}{sub R}+{sigma}{sub L}, where {sigma}{sub R} and {sigma}{sub L} are the cross sections for right- and left-handed incident electrons, respectively. The parity violating asymmetry is proportional to the pseudo-scalar weak neutral current coupling in Moeller scattering, g{sub ee}. At tree level g{sub ee} = (1/4 -sin{sup 2} {theta}{sub w}). A precision measurement of the parity-violating asymmetry in Moeller scattering was performed by Experiment E158 at the Stanford Linear Accelerator Center (SLAC). During the experiment, {approx}50 GeV longitudinally polarized electrons scattered off unpolarized atomic electrons in a liquid hydrogen target, corresponding to an average momentum transfer Q{sup 2} {approx} 0.03 (GeV/c){sup 2}. The tree-level prediction for A{sub PV} at such energy is {approx}300 ppb. However one-loop radiative corrections reduce its value by {approx}40%. This document reports the E158 results from the 2002 data collection period. The parity-violating asymmetry was found to be A{sub PV} = -160 {+-} 21 (stat.) {+-} 17 (syst.) ppb, which represents the first observation of a parity-violating asymmetry in Moeller scattering. This value corresponds to a weak mixing angle at Q{sup 2} = 0.026 (GeV/c){sup 2} of sin{sup 2} {theta}{sub w{ovr MS}} = 0.2379 {+-} 0.0016 (stat.) {+-} 0.0013 (syst.), which is -0.3 standard deviations away from the Standard Model prediction: sin{sup 2} {theta}{sub w{ovr MS}}{sup predicted} = 0.2385 {+-} 0.0006 (theory). The E158 measurement of sin{sup 2} {theta}{sub w} at a precision of {delta}(sin{sup 2} {theta}{sub w}) = 0.0020 provides new physics sensitivity at the TeV scale.« less

Characterization of complete particles (VSV-G/SIN-GFP) and empty particles (VSV-G/EMPTY) in human immunodeficiency virus type 1-based lentiviral products for gene therapy: potential applications for improvement of product quality and safety.

PubMed

Zhao, Yuan; Keating, Kenneth; Dolman, Carl; Thorpe, Robin

2008-05-01

Lentiviral vectors persist in the host and are therefore ideally suited for long-term gene therapy. To advance the use of lentiviral vectors in humans, improvement of their production, purification, and characterization has become increasingly important and challenging. In addition to cellular contaminants derived from packaging cells, empty particles without therapeutic function are the major impurities that compromise product safety and efficacy. Removal of empty particles is difficult because of their innate similarity in particle size and protein composition to the complete particles. We propose that comparison of the properties of lentiviral products with those of purposely expressed empty particles may reveal potential differences between empty and complete particles. For this, three forms of recombinant lentiviral samples, that is, recombinant vesicular stomatitis virus glycoprotein (VSV-G) proteins, empty particles (VSV-G/Empty), and complete particles (VSV-G/SIN-GFP) carrying viral RNA, were purified by size-exclusion chromatography (SEC). The SEC-purified samples were further analyzed by immunoblotting with six antibodies to examine viral and cellular proteins associated with the particles. This study has demonstrated, for the first time, important differences between VSV-G/Empty particles and complete VSV-G/SIN-GFP particles. Differences include the processing of Gag protein and the inclusion of cellular proteins in the particles. Our findings support the development of improved production, purification, and characterization methods for lentiviral products.

Electronic structure of graphene nanoribbons doped with nitrogen atoms: a theoretical insight.

PubMed

Torres, A E; Fomine, S

2015-04-28

The electronic structure of graphene nanoribbons doped with a graphitic type of nitrogen atoms has been studied using B3LYP, B2PLYP and CAS methods. In all but one case the restricted B3LYP solutions were unstable and the CAS calculations provided evidence for the multiconfigurational nature of the ground state with contributions from two dominant configurations. The relative stability of the doped nanoribbons depends mostly on the mutual position of the dopant atoms and notably less on the position of nitrogen atoms within the nanoribbon. N-graphitic doping affects cationic states much more than anionic ones due the participation of the nitrogen atoms in the stabilization of the positive charge, resulting in a drop in ionization energies (IPs) for N-graphitic doped systems. Nitrogen atoms do not participate in the negative charge stabilization of anionic species and, therefore, the doping does not affect the electron affinities (EAs). The unrestricted B3LYP method is the method of choice for the calculation of IPs and EAs. Restricted B3LYP and B2PLYP produces unreliable results for both IPs and EAs while CAS strongly underestimates the electron affinities. This is also true for the reorganization energies where restricted B3LYP produces qualitatively incorrect results. Doping changes the reorganization energy of the nanoribbons; the hole reorganization energy is generally higher than the corresponding electron reorganization energy due to the participation of nitrogen atoms in the stabilization of the positive charge.

Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods.

PubMed

Li, Xiangzhu; Paldus, Josef

2009-09-21

The automerization of cyclobutadiene (CBD) is employed to test the performance of the reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR CCSD) that employs a modest-size MR CISD wave function as an external source for the most important (primary) triples and quadruples in order to account for the nondynamic correlation effects in the presence of quasidegeneracy, as well as of its perturbatively corrected version accounting for the remaining (secondary) triples [RMR CCSD(T)]. The experimental results are compared with those obtained by the standard CCSD and CCSD(T) methods, by the state universal (SU) MR CCSD and its state selective or state specific (SS) version as formulated by Mukherjee et al. (SS MRCC or MkMRCC) and, wherever available, by the Brillouin-Wigner MRCC [MR BWCCSD(T)] method. Both restricted Hartree-Fock (RHF) and multiconfigurational self-consistent field (MCSCF) molecular orbitals are employed. For a smaller STO-3G basis set we also make a comparison with the exact full configuration interaction (FCI) results. Both fundamental vibrational energies-as obtained via the integral averaging method (IAM) that can handle anomalous potentials and automatically accounts for anharmonicity- and the CBD automerization barrier for the interconversion of the two rectangular structures are considered. It is shown that the RMR CCSD(T) potential has the smallest nonparallelism error relative to the FCI potential and the corresponding fundamental vibrational frequencies compare reasonably well with the experimental ones and are very close to those recently obtained by other authors. The effect of anharmonicity is assessed using the second-order perturbation theory (MP2). Finally, the invariance of the RMR CC methods with respect to orbital rotations is also examined.

Computational Study of Electron-Molecule Collisions Related to Low-Temperature Plasmas.

NASA Astrophysics Data System (ADS)

Huo, Winifred M.

1997-10-01

Computational study of electron-molecule collisions not only complements experimental measurements, but can also be used to investigate processes not readily accessible experimentally. A number of ab initio computational methods are available for this type of calculations. Here we describe a recently developed technique, the finite element Z-matrix method. Analogous to the R-matrix method, it partitions the space into regions and employs real matrix elements. However, unlike the implementation of the R-matrix method commonly used in atomic and molecular physics,(C. J. Gillan, J. Tennyson, and P. G. Burke, Chapter 10 in Computational Methods for Electron-Molecule Collisions), W. M. Huo and F. A. Gianturco, Editors, Plenum, New York (1995), p. 239. the Z-matrix method is fully variational.(D. Brown and J. C. Light, J. Chem. Phys. 101), 3723 (1994). In the present implementation, a mixed basis of finite elements and Gaussians is used to represent the continuum electron, thus offering full flexibility without imposing fixed boundary conditions. Numerical examples include the electron-impact dissociation of N2 via the metastable A^3Σ_u^+ state, a process which may be important in the lower thermosphere, and the dissociation of the CF radical, a process of interest to plasma etching. To understand the dissociation pathways, large scale quantum chemical calculations have been carried out for all target states which dissociate to the lowest five limits in the case of N_2, and to the lowest two limits in the case of CF. For N_2, the structural calculations clearly show the preference for predissociation if the initial state is the ground X^1Σ_g^+ state, but direct dissociation appears to be preferable if the initial state is the A^3Σ_u^+ state. Multi-configuration SCF target functions are used in the collisional calculation,

A New Method of Estimating Wind Tunnel Wall Interference in the Unsteady Two-Dimensional Flow (Nouvelle Methode D’Estimation de la Perturbation des Ecoulements Instationnaires par les Parois d’une Soufflerie).

DTIC Science & Technology

1983-01-01

disturbance theory . The main feature of the method is the use of measured pressure along lines in the flow direction near the tunnel walls. This method...disturbance theory , then $can be written ( , = qo( , ) .@ (:. S-in(.t + 0.( or s CO (8) Defining cw as co S . ^(9) gives Sin= C, f(4,.) + OCr,z)co.s(0t...AUTHOR (S)/ AUTEUR (S) H. Sawada, visiting scientist 2nd Aerodynamics Division, National Aerospace Laboratory, Japan SERIES/SERIE Aeronautical Note 6

The Association Between Cognitive Performance and Speech-in-Noise Perception for Adult Listeners: A Systematic Literature Review and Meta-Analysis

PubMed Central

Allen, Harriet A.; Henshaw, Helen; Heinrich, Antje

2017-01-01

Published studies assessing the association between cognitive performance and speech-in-noise (SiN) perception examine different aspects of each, test different listeners, and often report quite variable associations. By examining the published evidence base using a systematic approach, we aim to identify robust patterns across studies and highlight any remaining gaps in knowledge. We limit our assessment to adult unaided listeners with audiometric profiles ranging from normal hearing to moderate hearing loss. A total of 253 articles were independently assessed by two researchers, with 25 meeting the criteria for inclusion. Included articles assessed cognitive measures of attention, memory, executive function, IQ, and processing speed. SiN measures varied by target (phonemes or syllables, words, and sentences) and masker type (unmodulated noise, modulated noise, >2-talker babble, and ≤2-talker babble. The overall association between cognitive performance and SiN perception was r = .31. For component cognitive domains, the association with (pooled) SiN perception was as follows: processing speed (r = .39), inhibitory control (r = .34), working memory (r = .28), episodic memory (r = .26), and crystallized IQ (r = .18). Similar associations were shown for the different speech target and masker types. This review suggests a general association of r≈.3 between cognitive performance and speech perception, although some variability in association appeared to exist depending on cognitive domain and SiN target or masker assessed. Where assessed, degree of unaided hearing loss did not play a major moderating role. We identify a number of cognitive performance and SiN perception combinations that have not been tested and whose future investigation would enable further fine-grained analyses of these relationships. PMID:29237334

Original antigenic sin: A comprehensive review.

PubMed

Vatti, Anup; Monsalve, Diana M; Pacheco, Yovana; Chang, Christopher; Anaya, Juan-Manuel; Gershwin, M Eric

2017-09-01

The concept of "original antigenic sin" was first proposed by Thomas Francis, Jr. in 1960. This phenomenon has the potential to rewrite what we understand about how the immune system responds to infections and its mechanistic implications on how vaccines should be designed. Antigenic sin has been demonstrated to occur in several infectious diseases in both animals and humans, including human influenza infection and dengue fever. The basis of "original antigenic sin" requires immunological memory, and our immune system ability to autocorrect. In the context of viral infections, it is expected that if we are exposed to a native strain of a pathogen, we should be able to mount a secondary immune response on subsequent exposure to the same pathogen. "Original antigenic sin" will not contradict this well-established immunological process, as long as the subsequent infectious antigen is identical to the original one. But "original antigenic sin" implies that when the epitope varies slightly, then the immune system relies on memory of the earlier infection, rather than mount another primary or secondary response to the new epitope which would allow faster and stronger responses. The result is that the immunological response may be inadequate against the new strain, because the immune system does not adapt and instead relies on its memory to mount a response. In the case of vaccines, if we only immunize to a single strain or epitope, and if that strain/epitope changes over time, then the immune system is unable to mount an accurate secondary response. In addition, depending of the first viral exposure the secondary immune response can result in an antibody-dependent enhancement of the disease or at the opposite, it could induce anergy. Both of them triggering loss of pathogen control and inducing aberrant clinical consequences. Copyright © 2017 Elsevier Ltd. All rights reserved.

The Association Between Cognitive Performance and Speech-in-Noise Perception for Adult Listeners: A Systematic Literature Review and Meta-Analysis.

PubMed

Dryden, Adam; Allen, Harriet A; Henshaw, Helen; Heinrich, Antje

2017-01-01

Published studies assessing the association between cognitive performance and speech-in-noise (SiN) perception examine different aspects of each, test different listeners, and often report quite variable associations. By examining the published evidence base using a systematic approach, we aim to identify robust patterns across studies and highlight any remaining gaps in knowledge. We limit our assessment to adult unaided listeners with audiometric profiles ranging from normal hearing to moderate hearing loss. A total of 253 articles were independently assessed by two researchers, with 25 meeting the criteria for inclusion. Included articles assessed cognitive measures of attention, memory, executive function, IQ, and processing speed. SiN measures varied by target (phonemes or syllables, words, and sentences) and masker type (unmodulated noise, modulated noise, >2-talker babble, and ≤2-talker babble. The overall association between cognitive performance and SiN perception was r = .31. For component cognitive domains, the association with (pooled) SiN perception was as follows: processing speed ( r = .39), inhibitory control ( r = .34), working memory ( r = .28), episodic memory ( r = .26), and crystallized IQ ( r = .18). Similar associations were shown for the different speech target and masker types. This review suggests a general association of r≈.3 between cognitive performance and speech perception, although some variability in association appeared to exist depending on cognitive domain and SiN target or masker assessed. Where assessed, degree of unaided hearing loss did not play a major moderating role. We identify a number of cognitive performance and SiN perception combinations that have not been tested and whose future investigation would enable further fine-grained analyses of these relationships.

Escuelas sin Drogas. Como Actuar. Edicion 1992. (Schools without Drugs. What Works. 1992 Edition).

ERIC Educational Resources Information Center

Department of Education, Washington, DC.

Across the United States, schools and communities have found ways to turn the tide in the battle against drugs. This guidebook describes the methods they have used and the actions they have taken. The first section, "Children and Drugs" outlines the nature and extent of the drug problem and summarizes the latest research on the effects of drugs on…

Sculling Compensation Algorithm for SINS Based on Two-Time Scale Perturbation Model of Inertial Measurements

PubMed Central

Wang, Lingling; Fu, Li

2018-01-01

In order to decrease the velocity sculling error under vibration environments, a new sculling error compensation algorithm for strapdown inertial navigation system (SINS) using angular rate and specific force measurements as inputs is proposed in this paper. First, the sculling error formula in incremental velocity update is analytically derived in terms of the angular rate and specific force. Next, two-time scale perturbation models of the angular rate and specific force are constructed. The new sculling correction term is derived and a gravitational search optimization method is used to determine the parameters in the two-time scale perturbation models. Finally, the performance of the proposed algorithm is evaluated in a stochastic real sculling environment, which is different from the conventional algorithms simulated in a pure sculling circumstance. A series of test results demonstrate that the new sculling compensation algorithm can achieve balanced real/pseudo sculling correction performance during velocity update with the advantage of less computation load compared with conventional algorithms. PMID:29346323

Maximum correntropy square-root cubature Kalman filter with application to SINS/GPS integrated systems.

PubMed

Liu, Xi; Qu, Hua; Zhao, Jihong; Yue, Pengcheng

2018-05-31

For a nonlinear system, the cubature Kalman filter (CKF) and its square-root version are useful methods to solve the state estimation problems, and both can obtain good performance in Gaussian noises. However, their performances often degrade significantly in the face of non-Gaussian noises, particularly when the measurements are contaminated by some heavy-tailed impulsive noises. By utilizing the maximum correntropy criterion (MCC) to improve the robust performance instead of traditional minimum mean square error (MMSE) criterion, a new square-root nonlinear filter is proposed in this study, named as the maximum correntropy square-root cubature Kalman filter (MCSCKF). The new filter not only retains the advantage of square-root cubature Kalman filter (SCKF), but also exhibits robust performance against heavy-tailed non-Gaussian noises. A judgment condition that avoids numerical problem is also given. The results of two illustrative examples, especially the SINS/GPS integrated systems, demonstrate the desirable performance of the proposed filter. Copyright © 2018 ISA. Published by Elsevier Ltd. All rights reserved.

Structure-activity relationships of neoechinulin A analogues with cytoprotection against peroxynitrite-induced PC12 cell death.

PubMed

Kimoto, Kuniaki; Aoki, Toshiaki; Shibata, Yasushi; Kamisuki, Shinji; Sugawara, Fumio; Kuramochi, Kouji; Nakazaki, Atsuo; Kobayashi, Susumu; Kuroiwa, Kenji; Watanabe, Nobuo; Arai, Takao

2007-10-01

Neoechinulin A, an alkaloid from Eurotium rubrum Hiji025, protected neuronal PC12 cells against cell death induced by peroxynitrite derived from SIN-1 (3-(4-morpholinyl)sydnonimine hydrochloride). In this study, we investigated the structure-activity relationships of neoechinulin A and a set of its analogues by using assays to measure anti-nitration and antioxidant activities and cytoprotection against SIN-1-induced PC12 cell death. The presence of the diketopiperazine ring was essential for both the antioxidant and anti-nitration activities of neoechinulin A derivatives. Nevertheless, a derivative lacking the diketopiperazine ring could still protect PC12 cells against SIN-1 cytotoxicity. An acyclic analogue completely lost the cytoprotective effect while retaining its antioxidant/anti-nitration activities. Pre-incubation of the cells with neoechinulin A for at least 12 hours was essential for the cells to gain SIN-1 resistance. These results suggest that neoechinulin A endows the cells with cytoprotection through a biological effect different from the apparent antioxidant/anti-nitration activities.

Control of concerted two bond versus single bond dissociation in CH(3)Co(CO)(4) via an intermediate state using pump-dump laser pulses.

PubMed

Ambrosek, David; González, Leticia

2007-10-07

Wavepacket propagations on ab initio multiconfigurational two-dimensional potential energy surfaces for CH(3)Co(CO)(4) indicate that after irradiation to the lowest first and second electronic excited states, concerted dissociation of CH(3) and the axial CO ligand takes place. We employ a pump-dump sequence of pulses with appropriate frequencies and time delays to achieve the selective breakage of a single bond by controlling the dissociation angle. The pump and dump pulse sequence exploits the unbound surface where dissociation occurs in a counterintuitive fashion; stretching of one bond in an intermediate state enhances the single dissociation of the other bond.

Infrared laser driven double proton transfer. An optimal control theory study

NASA Astrophysics Data System (ADS)

Abdel-Latif, Mahmoud K.; Kühn, Oliver

2010-02-01

Laser control of ultrafast double proton transfer is investigated for a two-dimensional model system describing stepwise and concerted transfer pathways. The pulse design has been done by employing optimal control theory in combination with the multiconfiguration time-dependent Hartree wave packet propagation. The obtained laser fields correspond to multiple pump-dump pulse sequences. Special emphasis is paid to the relative importance of stepwise and concerted transfer pathways for the driven wave packet and its dependence on the parameters of the model Hamiltonian as well as on the propagation time. While stepwise transfer is dominating in all cases considered, for high barrier systems concerted transfer proceeding via tunneling can make a contribution.

Influence of Plasma Environment on K-Line Emission in Highly Ionized Iron Atoms Evaluated Using a Debye-Huckel Model

NASA Technical Reports Server (NTRS)

Deprince, J.; Fritzsche, S.; Kallman, T. R.; Palmeri, P.; Quinet, P.

2017-01-01

The influence of plasma environment on the atomic parameters associated with the K-vacancy states has been investigated theoretically for several iron ions. To do this, a time-averaged Debye-Huckel potential for both the electron-nucleus and electron-electron interactions has been considered in the framework of relativistic multiconfiguration Dirac-Fock computations. More particularly, the plasma screening effects on ionization potentials, K-thresholds, transition energies, and radiative rates have been estimated in the astrophysical context of accretion disks around black holes. In the present paper, we describe the behavior of those atomic parameters for Ne-, Na-, Ar-, and K-like iron ions.

The argon nuclear quadrupole moments

NASA Astrophysics Data System (ADS)

Sundholm, Dage; Pyykkö, Pekka

2018-07-01

New standard values -116(2) mb and 76(3) mb are suggested for the nuclear quadrupole moments (Q) of the 39Ar and 37Ar nuclei, respectively. The Q values were obtained by combining optical measurements of the quadrupole coupling constant (B or eqQ/h) of the 3s23p54s[3/2]2 (3Po) and 3s23p54p[5/2]3 (3De) states of argon with large scale numerical complete active space self-consistent field and restricted active space self-consistent field calculations of the electric field gradient at the nucleus (q) using the LUCAS code, which is a finite-element based multiconfiguration Hartree-Fock program for atomic structure calculations.

Contracted or uncontracted polarization functions? Comment on Dunning's correlation-consistent basis sets

NASA Astrophysics Data System (ADS)

Hashimoto, Tomohiro; Hirao, Kimihiko; Tatewaki, Hiroshi

1997-07-01

For the sake of computational economy, the polarization functions given by Dunning are contracted by multiconfigurational SCF calculations for H, B, C, N, O, F and Ne atoms. For the first-row atoms, B through Ne, the generated contracted polarization functions are ( 2 d/1 d) and ( 3 d/2 d) and for H they are ( 2 p/1 p), ( 3 p/1 p), and ( 3 p/2 p) where the numbers before and after the slash are the numbers of uncontracted and contracted polarization functions. Numerical examples on some diatomic molecules and benzene illustrate a large improvement in going from ( 1 d/1 dto ( 2 d/1 d) for various molecular properties.

Absolute Photoionization Cross Section for Fe6+ to Fe10+ Ions in the Photon Energy Region of the 2p–3d Resonance Lines

NASA Astrophysics Data System (ADS)

Blancard, C.; Cubaynes, D.; Guilbaud, S.; Bizau, J.-M.

2018-01-01

Resonant single photoionization cross sections of Fen+ (n = 6 to 10) ions have been measured in absolute values using a merged-beams setup at the SOLEIL synchrotron radiation facility. Photon energies were between about 710 and 780 eV, covering the range of the 2p–3d transitions. The experimental cross sections are compared to calculations we performed using a multi-configuration Dirac–Fock code and the OPAS code dedicated to radiative opacity calculations. Comparisons are also done with the Chandra X-ray observatory NGC 3783 spectra and with the results of previously published calculations.

Atomic Layer Deposition of Wet-Etch Resistant Silicon Nitride Using Di(sec-butylamino)silane and N2 Plasma on Planar and 3D Substrate Topographies.

PubMed

Faraz, Tahsin; van Drunen, Maarten; Knoops, Harm C M; Mallikarjunan, Anupama; Buchanan, Iain; Hausmann, Dennis M; Henri, Jon; Kessels, Wilhelmus M M

2017-01-18

The advent of three-dimensional (3D) finFET transistors and emergence of novel memory technologies place stringent requirements on the processing of silicon nitride (SiN x ) films used for a variety of applications in device manufacturing. In many cases, a low temperature (<400 °C) deposition process is desired that yields high quality SiN x films that are etch resistant and also conformal when grown on 3D substrate topographies. In this work, we developed a novel plasma-enhanced atomic layer deposition (PEALD) process for SiN x using a mono-aminosilane precursor, di(sec-butylamino)silane (DSBAS, SiH 3 N( s Bu) 2 ), and N 2 plasma. Material properties have been analyzed over a wide stage temperature range (100-500 °C) and compared with those obtained in our previous work for SiN x deposited using a bis-aminosilane precursor, bis(tert-butylamino)silane (BTBAS, SiH 2 (NH t Bu) 2 ), and N 2 plasma. Dense films (∼3.1 g/cm 3 ) with low C, O, and H contents at low substrate temperatures (<400 °C) were obtained on planar substrates for this process when compared to other processes reported in the literature. The developed process was also used for depositing SiN x films on high aspect ratio (4.5:1) 3D trench nanostructures to investigate film conformality and wet-etch resistance (in dilute hydrofluoric acid, HF/H 2 O = 1:100) relevant for state-of-the-art device architectures. Film conformality was below the desired levels of >95% and attributed to the combined role played by nitrogen plasma soft saturation, radical species recombination, and ion directionality during SiN x deposition on 3D substrates. Yet, very low wet-etch rates (WER ≤ 2 nm/min) were observed at the top, sidewall, and bottom trench regions of the most conformal film deposited at low substrate temperature (<400 °C), which confirmed that the process is applicable for depositing high quality SiN x films on both planar and 3D substrate topographies.

Model studies of hydrogen atom addition and abstraction processes involving ortho-, meta-, and para-benzynes.

PubMed

Clark, A E; Davidson, E R

2001-10-31

H-atom addition and abstraction processes involving ortho-, meta-, and para-benzyne have been investigated by multiconfigurational self-consistent field methods. The H(A) + H(B)...H(C) reaction (where r(BC) is adjusted to mimic the appropriate singlet-triplet energy gap) is shown to effectively model H-atom addition to benzyne. The doublet multiconfiguration wave functions are shown to mix the "singlet" and "triplet" valence bond structures of H(B)...H(C) along the reaction coordinate; however, the extent of mixing is dependent on the singlet-triplet energy gap (DeltaE(ST)) of the H(B)...H(C) diradical. Early in the reaction, the ground-state wave function is essentially the "singlet" VB function, yet it gains significant "triplet" VB character along the reaction coordinate that allows H(A)-H(B) bond formation. Conversely, the wave function of the first excited state is predominantly the "triplet" VB configuration early in the reaction coordinate, but gains "singlet" VB character when the H-atom is close to a radical center. As a result, the potential energy surface (PES) for H-atom addition to triplet H(B)...H(C) diradical is repulsive! The H3 model predicts, in agreement with the actual calculations on benzyne, that the singlet diradical electrons are not coupled strongly enough to give rise to an activation barrier associated with C-H bond formation. Moreover, this model predicts that the PES for H-atom addition to triplet benzyne will be characterized by a repulsive curve early in the reaction coordinate, followed by a potential avoided crossing with the (pi)1(sigma*)1 state of the phenyl radical. In contrast to H-atom addition, large activation barriers characterize the abstraction process in both the singlet ground state and first triplet state. In the ground state, this barrier results from the weakly avoided crossing of the dominant VB configurations in the ground-state singlet (S0) and first excited singlet (S1) because of the large energy gap between S0 and S1 early in the reaction coordinate. Because the S1 state is best described as the combination of the triplet X-H bond and the triplet H(B)...H(C) spin couplings, the activation barrier along the S0 abstraction PES will have much less dependence on the DeltaE(ST) of H(B)...H(C) than previously speculated. For similar reasons, the T1 potential surface is quite comparable to the S0 PES.

Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis.

PubMed

Mooßen, Oliver; Dolg, Michael

2016-06-09

The geometric and electronic structure of the recently experimentally studied molecules ZCeF2 (Z = CH2, O) was investigated by density functional theory (DFT) and wave function-based ab initio methods. Special attention was paid to the Ce-Z metal-ligand bonding, especially to the nature of the interaction between the Ce 4f and the Z 2p orbitals and the possible multiconfigurational character arising from it, as well as to the assignment of an oxidation state of Ce reflecting the electronic structure. Complete active space self-consistent field (CASSCF) calculations were performed, followed by orbital rotations in the active orbital space. The methylene compound CH2CeF2 has an open-shell singlet ground state, which is characterized by a two-configurational wave function in the basis of the strongly mixed natural CASSCF orbitals. The system can also be described in a very compact way by the dominant Ce 4f(1) C 2p(1) configuration, if nearly pure Ce 4f and C 2p orbitals are used. In the basis of these localized orbitals, the molecule is almost monoconfigurational and should be best described as a Ce(III) system. The singlet ground state of the oxygen OCeF2 complex is of closed-shell character when a monoconfigurational wave function with very strongly mixed Ce 4f and O 2p CASSCF natural orbitals is used for the description. The transformation to orbitals localized on the cerium and oxygen atoms leads to a multiconfigurational wave function and reveals characteristics of a mixed valent Ce(IV)/Ce(III) compound. Additionally, the interactions of the localized active orbitals were analyzed by evaluating the expectation values of the charge fluctuation operator and the local spin operator. The Ce 4f and C 2p orbital interaction of the CH2CeF2 compound is weakly covalent and resembles the interaction of the H 1s orbitals in a stretched hydrogen dimer. In contrast, the interaction of the localized active orbitals for OCeF2 shows ionic character. Calculated vibrational Ce-C and Ce-O stretching frequencies at the DFT, CASSCF, second-order Rayleigh-Schrödinger perturbation theory (RS2C), multireference configuration interaction (MRCI), as well as single, doubles, and perturbative triples coupled cluster (CCSD(T)) level are reported and compared to experimental infrared absorption data in a Ne and Ar matrix.

A Top-Down Performance Analysis of a Pegasus-Based Space Strike System

DTIC Science & Technology

1991-12-01

284): AP 1 O. coCO 4., cos 2 =~ +I Q ( QbO - 2) cos2 Cbo 28 This equation is useful for determining free-flight range for any set of burnout con...it may therefore be expressed in the manner given by Eq (26): cot1 - Qbo cos 2 Obo2 Qbo cos ¢ bo1 - cos2 kbo (27) Since \\/f1-cos7 Obo = sin Obo and...in general, cos a sin a = 1/2 x sin 2a, then Eq (27) can be further simplified to ’’ 2 cot - = 2csc20b, - cot Obo (28) 2 Qbo Rearranging tcrms results

Airborne Pointing and Tracking Systems Open Port Design and Modification Analysis

DTIC Science & Technology

1976-04-01

into 1 gives n 2: FX = S Ujk co8 2G + k. sin2G.) + 6v(k -kJslnG. cosG. - G, kt R sinG.] i=l n ZFy = ^ [ ^^r"^) 8inei co8ei + 6y...sinei cos6. = 0 Ul i=l i^l (4) and n n 1 Sin2ei 1 2 cos e. 1=1 And Equation 3 reduces to i=l n^ 2 (5) ! £ Fx - f (kr + V...Bornhorst) AFAPL (CC/D. Cheatom, Jr.) CINCSAC (INEP) ARL (AP/Lt Col Duggins) AFFDL ( FX /Dr. VanKuren) AFFTD (PDTR/Lt Faehl) AFFTC (ETEO/R. Buxton) AF

The kinetic friction of ZnO nanowires on amorphous SiO2 and SiN substrates

NASA Astrophysics Data System (ADS)

Roy, Aditi; Xie, Hongtao; Wang, Shiliang; Huang, Han

2016-12-01

ZnO nanowires were bent on amorphous SiO2 and SiN substrates in an ambient atmosphere using optical nanomanipulation. The kinetic friction between the nanowires and substrate was determined from the bent shape of the nanowires. The kinetic friction force per unit area, i.e. frictional shear stress, for the ZnO/SiO2 and ZnO/SiN nanowire/substrate systems being measured were 1.05 ± 0.28 and 2.08 ± 0.33 MPa, respectively. The surface roughness and the Hamaker constant of SiO2 and SiN substrates had significant effect on the frictional stresses.

Optimizing exoplanet transit searches

NASA Astrophysics Data System (ADS)

Herrero, E.; Ribas, I.; Jordi, C.

2013-05-01

Exoplanet searches using the transit technique are nowadays providing a great number of findings. Most exoplanet transit detection programs that are currently underway are focused on large catalogs of stars with no pre-selection. This necessarily makes such surveys quite inefficient, because huge amounts of data are processed for a relatively low transiting planet yield. In this work we investigate a method to increase the efficiency of a targeted exoplanet search with the transit technique by preselecting a subset of candidates from large catalogs of stars. Assuming spin-orbit alignment, this can be done by considering stars that have higher probability to be oriented nearly equator-on (inclination close to 90°). We use activity-rotation velocity relations for low-mass stars to study the dependence of the position in the activity - v sin(i) diagram on the stellar axis inclination. We compose a catalog of G-, K-, M-type main sequence simulated stars using isochrones, an isotropic inclination distribution and empirical relations to obtain their rotation periods and activity indexes. Then the activity-vsini diagram is filled and statistics are applied to trace the areas containing the higher ratio of stars with inclinations above 80°. A similar statistics is applied to stars from real catalogs with log(R'_{HK}) and v sin(i) data to find their probability of being equator-on. We present the method used to generate the simulated star catalog and the subsequent statistics to find the highly inclined stars from real catalogs using the activity-v sin(i) diagram. Several catalogs from the literature are analysed and a subsample of stars with the highest probability of being equator-on is presented. Assuming spin-orbit alignment, the efficiency of an exoplanet transit search in the resulting subsample of probably highly inclined stars is estimated to be two to three times higher than with a global search with no pre-selection.

Electronic states and potential energy curves of molybdenum carbide and its ions

NASA Astrophysics Data System (ADS)

Denis, Pablo A.; Balasubramanian, K.

2006-07-01

The potential energy curves and spectroscopic constants of the ground and 29 low-lying excited states of MoC with different spin and spatial symmetries within 48000cm-1 have been investigated. We have used the complete active space multiconfiguration self-consistent field methodology, followed by multireference configuration interaction (MRCI) methods. Relativistic effects were considered with the aid of relativistic effective core potentials in conjunction with these methods. The results are in agreement with previous studies that determined the ground state as XΣ-3. At the MRCISD +Q level, the transition energies to the 1Δ3 and 4Δ1 states are 3430 and 8048cm-1, respectively, in fair agreement with the results obtained by DaBell et al. [J. Chem. Phy. 114, 2938 (2001)], namely, 4003 and 7834cm-1, respectively. The three band systems located at 18 611, 20 700, and 22520cm-1 observed by Brugh et al. [J. Chem. Phy. 109, 7851 (1998)] were attributed to the excited 11Σ-3, 14Π3, and 15Π1 states respectively. At the MRCISD level, these states are 17 560, 20 836, and 20952cm-1 above the ground state respectively. We have also identified a Π3 state lying 14309cm-1 above the ground state. The ground states of the molecular ions are predicted to be Σ-4 and Δ2 for MoC- and MoC+, respectively.

Potential surfaces for O atom-polymer reactions

NASA Technical Reports Server (NTRS)

Laskowski, B. C.; Jaffe, R. L.

1987-01-01

Ab initio quantum chemistry methods are used to study the energetics of interactions of O atoms with organic compounds. Polyethylene (CH2)n has been chosen as the model system to study the interactions of O(3P) and O(1D) atoms with polymers. In particular, H abstraction is investigated and polyethylene is represented by a C3 (propane) oligomeric model. The gradient method, as implemented in the GRADSCF package of programs, is used to determine the geometries and energies of products and reactants. The saddle point, barrier geometry is determined by minimizing the squares of the gradients of the potential with respect to the internal coordinates. To correctly describe the change in bonding during the reaction at least a two configuration MCSCF (multiconfiguration self consistent field) or GVB (generalized valence bond) wave function has to be used. Basis sets include standard Pople and Dunning sets, however, increased with polarization functions and diffuse p functions on both the C and O atoms. The latter is important due to the O(-) character of the wave function at the saddle point and products. Normal modes and vibrational energy levels are given for the reactants, saddle points and products. Finally, quantitative energetics are obtained by implementing a small CAS (complete active space) approach followed by limited configuration interaction (CI) calculations. Comparisons are made with available experimental data.

Dynamics of Coupled Electron-Boson Systems with the Multiple Davydov D1 Ansatz and the Generalized Coherent State.

PubMed

Chen, Lipeng; Borrelli, Raffaele; Zhao, Yang

2017-11-22

The dynamics of a coupled electron-boson system is investigated by employing a multitude of the Davydov D 1 trial states, also known as the multi-D 1 Ansatz, and a second trial state based on a superposition of the time-dependent generalized coherent state (GCS Ansatz). The two Ansätze are applied to study population dynamics in the spin-boson model and the Holstein molecular crystal model, and a detailed comparison with numerically exact results obtained by the (multilayer) multiconfiguration time-dependent Hartree method and the hierarchy equations of motion approach is drawn. It is found that the two methodologies proposed here have significantly improved over that with the single D 1 Ansatz, yielding quantitatively accurate results even in the critical cases of large energy biases and large transfer integrals. The two methodologies provide new effective tools for accurate, efficient simulation of many-body quantum dynamics thanks to a relatively small number of parameters which characterize the electron-nuclear wave functions. The wave-function-based approaches are capable of tracking explicitly detailed bosonic dynamics, which is absent by construct in approaches based on the reduced density matrix. The efficiency and flexibility of our methods are also advantages as compared with numerically exact approaches such as QUAPI and HEOM, especially at low temperatures and in the strong coupling regime.

Energy levels, oscillator strengths, line strengths, and transition probabilities in Si-like ions of La XLIII, Er LIV, Tm LV, and Yb LVI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Zhan-Bin, E-mail: chenzb008@qq.com; Ma, Kun; Wang, Hong-Jian

2017-01-15

Detailed calculations using the multi-configuration Dirac–Fock (MCDF) method are carried out for the lowest 64 fine-structure levels of the 3s{sup 2}3p{sup 2}, 3s{sup 2}3p3d, 3s3p{sup 3}, 3s3p{sup 2}3d, 3s{sup 2}3d{sup 2}, and 3p{sup 4} configurations in Si-like ions of La XLIII, Er LIV, Tm LV, and Yb LVI. Energies, oscillator strengths, wavelengths, line strengths, and radiative electric dipole transition rates are given for all ions. A parallel calculation using the many-body perturbation theory (MBPT) method is also carried out to assess the present energy levels accuracy. Comparisons are performed between these two sets of energy levels, as well as withmore » other available results, showing that they are in good agreement with each other within 0.5%. These high accuracy results can be used to the modeling and the interpretation of astrophysical objects and fusion plasmas. - Highlights: • Energy levels and E1 transition rates of Si-like ions are presented. • Breit interaction and Quantum Electrodynamics effects are discussed. • Present results should be useful in the astrophysical application and plasma modeling.« less

Gas phase absorption studies of photoactive yellow protein chromophore derivatives.

PubMed

Rocha-Rinza, Toms; Christiansen, Ove; Rajput, Jyoti; Gopalan, Aravind; Rahbek, Dennis B; Andersen, Lars H; Bochenkova, Anastasia V; Granovsky, Alexander A; Bravaya, Ksenia B; Nemukhin, Alexander V; Christiansen, Kasper Lincke; Nielsen, Mogens Brøndsted

2009-08-27

Photoabsorption spectra of deprotonated trans p-coumaric acid and two of its methyl substituted derivatives have been studied in gas phase both experimentally and theoretically. We have focused on the spectroscopic effect of the location of the two possible deprotonation sites on the trans p-coumaric acid which originate to either a phenoxide or a carboxylate. Surprisingly, the three chromophores were found to have the same absorption maximum at 430 nm, in spite of having different deprotonation positions. However, the absorption of the chromophore in polar solution is substantially different for the distinct deprotonation locations. We also report on the time scales and pathways of relaxation after photoexcitation for the three photoactive yellow protein chromophore derivatives. As a result of these experiments, we could detect the phenoxide isomer within the deprotonated trans p-coumaric acid in gas phase; however, the occurrence of the carboxylate is uncertain. Several computational methods were used simultaneously to provide insights and assistance in the interpretation of our experimental results. The calculated excitation energies S(0)-S(1) are in good agreement with experiment for those systems having a negative charge on a phenoxide moiety. Although our augmented multiconfigurational quasidegenerate perturbation theory calculations agree with experiment in the description of the absorption spectrum of anions with a carboxylate functional group, there are some puzzling disagreements between experiment and some calculational methods in the description of these systems.

The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach.

PubMed

Rocha, Alexandre B; de Moura, Carlos E V

2011-12-14

Potential energy curves for inner-shell states of nitrogen and carbon dioxide molecules are calculated by inner-shell complete active space self-consistent field (CASSCF) method, which is a protocol, recently proposed, to obtain specifically converged inner-shell states at multiconfigurational level. This is possible since the collapse of the wave function to a low-lying state is avoided by a sequence of constrained optimization in the orbital mixing step. The problem of localization of K-shell states is revisited by calculating their energies at CASSCF level based on both localized and delocalized orbitals. The localized basis presents the best results at this level of calculation. Transition energies are also calculated by perturbation theory, by taking the above mentioned MCSCF function as zeroth order wave function. Values for transition energy are in fairly good agreement with experimental ones. Bond dissociation energies for N(2) are considerably high, which means that these states are strongly bound. Potential curves along ground state normal modes of CO(2) indicate the occurrence of Renner-Teller effect in inner-shell states. © 2011 American Institute of Physics

Rotational excitations in para-H2+para-H2 collisions: full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces.

PubMed

Otto, Frank; Gatti, Fabien; Meyer, Hans-Dieter

2008-02-14

We study the process of rotational excitation in the collisions of para-H(2) with para-H(2) by propagating wave packets with the multiconfiguration time-dependent Hartree (MCTDH) algorithm. Transition probabilities are then calculated by the method of Tannor and Weeks based on time-correlation functions. Calculations were carried out up to a total angular momentum of J=70 to compute integral cross sections up to 1.2 eV in collision energy and thermal rate coefficients from 100 to 3000 K. The process is studied on the full-dimensional potential energy surface of Boothroyd-Martin-Keogh-Peterson (BMKP) as well as on the rigid rotor surface of Diep and Johnson. We test the validity of the rigid rotor approximation by also considering two rigid rotor restrictions of the BMKP potential energy surface (PES). Additionally, we investigate a variant of the BMKP PES suggested by Pogrebnya and Clary [Chem. Phys. Lett. 363, 523 (2002)] with reduced anisotropy. We compare our results with previous theoretical data for the cross sections and with experimental data for the rate coefficients at low temperatures.

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.

PubMed

Antipov, Sergey V; Bhattacharyya, Swarnendu; El Hage, Krystel; Xu, Zhen-Hao; Meuwly, Markus; Rothlisberger, Ursula; Vaníček, Jiří

2017-11-01

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quantum, semiclassical, and classical approaches to describe the ultrafast molecular dynamics, including the multiconfiguration time-dependent Hartree method, Bohmian dynamics, local control theory, semiclassical thawed Gaussian approximation, phase averaging, dephasing representation, molecular mechanics with proton transfer, and multipolar force fields. In addition to the general overview, some focus is given to the description of nuclear quantum effects and to the direct dynamics, in which the ab initio energies and forces acting on the nuclei are evaluated on the fly. Several practical applications, performed within the framework of the Swiss National Center of Competence in Research "Molecular Ultrafast Science and Technology," are presented: These include Bohmian dynamics description of the collision of H with H 2 , local control theory applied to the photoinduced ultrafast intramolecular proton transfer, semiclassical evaluation of vibrationally resolved electronic absorption, emission, photoelectron, and time-resolved stimulated emission spectra, infrared spectroscopy of H-bonding systems, and multipolar force fields applications in the condensed phase.

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

PubMed Central

Antipov, Sergey V.; Bhattacharyya, Swarnendu; El Hage, Krystel; Xu, Zhen-Hao; Meuwly, Markus; Rothlisberger, Ursula; Vaníček, Jiří

2018-01-01

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quantum, semiclassical, and classical approaches to describe the ultrafast molecular dynamics, including the multiconfiguration time-dependent Hartree method, Bohmian dynamics, local control theory, semiclassical thawed Gaussian approximation, phase averaging, dephasing representation, molecular mechanics with proton transfer, and multipolar force fields. In addition to the general overview, some focus is given to the description of nuclear quantum effects and to the direct dynamics, in which the ab initio energies and forces acting on the nuclei are evaluated on the fly. Several practical applications, performed within the framework of the Swiss National Center of Competence in Research “Molecular Ultrafast Science and Technology,” are presented: These include Bohmian dynamics description of the collision of H with H2, local control theory applied to the photoinduced ultrafast intramolecular proton transfer, semiclassical evaluation of vibrationally resolved electronic absorption, emission, photoelectron, and time-resolved stimulated emission spectra, infrared spectroscopy of H-bonding systems, and multipolar force fields applications in the condensed phase. PMID:29376107

Atomic structure calculations and identification of EUV and SXR spectral lines in Sr XXX

NASA Astrophysics Data System (ADS)

Goyal, Arun; Khatri, Indu; Aggarwal, Sunny; Singh, A. K.; Mohan, Man

2015-08-01

We report an extensive theoretical study of atomic data for Sr XXX in a wide range with L-shell electron excitations to the M-shell. We have calculated energy levels, wave-function compositions and lifetimes for lowest 113 fine structure levels and wavelengths of an extreme Ultraviolet (EUV) and soft X-ray (SXR) transitions. We have employed multi-configuration Dirac Fock method (MCDF) approach within the framework of Dirac-Coulomb Hamiltonian including quantum electrodynamics (QED) and Breit corrections. We have also presented the radiative data for electric and magnetic dipole (E1, M1) and quadrupole (E2, M2) transitions from the ground state. We have made comparisons with available energy levels compiled by NIST and achieve good agreement. But due to inadequate data in the literature, analogous relativistic distorted wave calculations have also been performed using flexible atomic code (FAC) to assess the reliability and accuracy of our results. Additionally, we have provided new atomic data for Sr XXX which is not published elsewhere in the literature and we believe that our results may be beneficial in fusion plasma research and astrophysical investigations and applications.

Dielectronic recombination data for dynamic finite-density plasmas. XV. The silicon isoelectronic sequence

NASA Astrophysics Data System (ADS)

Kaur, Jagjit; Gorczyca, T. W.; Badnell, N. R.

2018-02-01

Context. We aim to present a comprehensive theoretical investigation of dielectronic recombination (DR) of the silicon-like isoelectronic sequence and provide DR and radiative recombination (RR) data that can be used within a generalized collisional-radiative modelling framework. Aims: Total and final-state level-resolved DR and RR rate coefficients for the ground and metastable initial levels of 16 ions between P+ and Zn16+ are determined. Methods: We carried out multi-configurational Breit-Pauli DR calculations for silicon-like ions in the independent processes, isolated resonance, distorted wave approximation. Both Δnc = 0 and Δnc = 1 core excitations are included using LS and intermediate coupling schemes. Results: Results are presented for a selected number of ions and compared to all other existing theoretical and experimental data. The total dielectronic and radiative recombination rate coefficients for the ground state are presented in tabulated form for easy implementation into spectral modelling codes. These data can also be accessed from the Atomic Data and Analysis Structure (ADAS) OPEN-ADAS database. This work is a part of an assembly of a dielectronic recombination database for the modelling of dynamic finite-density plasmas.

Postperovskite phase equilibria in the MgSiO3-Al2O3 system.

PubMed

Tsuchiya, Jun; Tsuchiya, Taku

2008-12-09

We investigate high-P,T phase equilibria of the MgSiO(3)-Al(2)O(3) system by means of the density functional ab initio computation methods with multiconfiguration sampling. Being different from earlier studies based on the static substitution properties with no consideration of Rh(2)O(3)(II) phase, present calculations demonstrate that (i) dissolving Al(2)O(3) tends to decrease the postperovskite transition pressure of MgSiO(3) but the effect is not significant ( approximately -0.2 GPa/mol% Al(2)O(3)); (ii) Al(2)O(3) produces the narrow perovskite+postperovskite coexisting P,T area (approximately 1 GPa) for the pyrolitic concentration (x(Al2O3) approximately 6 mol%), which is sufficiently responsible to the deep-mantle D'' seismic discontinuity; (iii) the transition would be smeared (approximately 4 GPa) for the basaltic Al-rich composition (x(Al2O3) approximately 20 mol%), which is still seismically visible unless iron has significant effects; and last (iv) the perovskite structure spontaneously changes to the Rh(2)O(3)(II) with increasing the Al concentration involving small displacements of the Mg-site cations.

Excited electronic states of the methyl radical. Ab initio molecular orbital study of geometries, excitation energies and vibronic spectra

NASA Astrophysics Data System (ADS)

Mebel, Alexander M.; Lin, Sheng-Hsien

1997-03-01

The geometries, vibrational frequencies and vertical and adiabatic excitation energies of the excited valence and Rydberg 3s, 3p, 3d, and 4s electronic states of CH 3 have been studied using ab initio molecular orbital multiconfigurational SCF (CASSCF), internally contracted multireference configuration interaction (MRCI) and equation-of-motion coupled cluster (EOM-CCSD) methods. The vibronic spectra are determined through the calculation of Franck-Condon factors. Close agreement between theory and experiment has been found for the excitation energies, vibrational frequencies and vibronic spectra. The adiabatic excitation energies of the Rydberg 3s B˜ 2A' 1 and 3p 2 2A″ 2 states are calculated to be 46435 and 60065 cm -1 compared to the experimental values of 46300 and 59972 cm -1, respectively. The valence 2A″ excited state of CH 3 has been found to have a pyramidal geometry within C s symmetry and to be adiabatically by 97 kcal/mol higher in energy than the ground state. The 2A″ state is predicted to be stable by 9 and 13 kcal/mol with respect to H 2 and H elimination.

Charge Radii of Neutron Deficient Fe,5352 Produced by Projectile Fragmentation

NASA Astrophysics Data System (ADS)

Minamisono, K.; Rossi, D. M.; Beerwerth, R.; Fritzsche, S.; Garand, D.; Klose, A.; Liu, Y.; Maaß, B.; Mantica, P. F.; Miller, A. J.; Müller, P.; Nazarewicz, W.; Nörtershäuser, W.; Olsen, E.; Pearson, M. R.; Reinhard, P.-G.; Saperstein, E. E.; Sumithrarachchi, C.; Tolokonnikov, S. V.

2016-12-01

Bunched-beam collinear laser spectroscopy is performed on neutron deficient Fe,5352 prepared through in-flight separation followed by a gas stopping. This novel scheme is a major step to reach nuclides far from the stability line in laser spectroscopy. Differential mean-square charge radii δ ⟨r2⟩ of Fe,5352 are determined relative to stable 56Fe as δ ⟨r2⟩56 ,52=-0.034 (13 ) fm2 and δ ⟨r2⟩56 ,53=-0.218 (13 ) fm2 , respectively, from the isotope shift of atomic hyperfine structures. The multiconfiguration Dirac-Fock method is used to calculate atomic factors to deduce δ ⟨r2⟩. The values of δ ⟨r2⟩ exhibit a minimum at the N =28 neutron shell closure. The nuclear density functional theory with Fayans and Skyrme energy density functionals is used to interpret the data. The trend of δ ⟨r2⟩ along the Fe isotopic chain results from an interplay between single-particle shell structure, pairing, and polarization effects and provides important data for understanding the intricate trend in the δ ⟨r2⟩ of closed-shell Ca isotopes.

Correlation induced localization of lattice trapped bosons coupled to a Bose–Einstein condensate

NASA Astrophysics Data System (ADS)

Keiler, Kevin; Krönke, Sven; Schmelcher, Peter

2018-03-01

We investigate the ground state properties of a lattice trapped bosonic system coupled to a Lieb–Liniger type gas. Our main goal is the description and in depth exploration and analysis of the two-species many-body quantum system including all relevant correlations beyond the standard mean-field approach. To achieve this, we use the multi-configuration time-dependent Hartree method for mixtures (ML-MCTDHX). Increasing the lattice depth and the interspecies interaction strength, the wave function undergoes a transition from an uncorrelated to a highly correlated state, which manifests itself in the localization of the lattice atoms in the latter regime. For small interspecies couplings, we identify the process responsible for this cross-over in a single-particle-like picture. Moreover, we give a full characterization of the wave function’s structure in both regimes, using Bloch and Wannier states of the lowest band, and we find an order parameter, which can be exploited as a corresponding experimental signature. To deepen the understanding, we use an effective Hamiltonian approach, which introduces an induced interaction and is valid for small interspecies interaction. We finally compare the ansatz of the effective Hamiltonian with the results of the ML-MCTDHX simulations.

Postperovskite phase equilibria in the MgSiO3–Al2O3 system

PubMed Central

Tsuchiya, Jun; Tsuchiya, Taku

2008-01-01

We investigate high-P,T phase equilibria of the MgSiO3–Al2O3 system by means of the density functional ab initio computation methods with multiconfiguration sampling. Being different from earlier studies based on the static substitution properties with no consideration of Rh2O3(II) phase, present calculations demonstrate that (i) dissolving Al2O3 tends to decrease the postperovskite transition pressure of MgSiO3 but the effect is not significant (≈-0.2 GPa/mol% Al2O3); (ii) Al2O3 produces the narrow perovskite+postperovskite coexisting P,T area (≈1 GPa) for the pyrolitic concentration (xAl2O3 ≈6 mol%), which is sufficiently responsible to the deep-mantle D″ seismic discontinuity; (iii) the transition would be smeared (≈4 GPa) for the basaltic Al-rich composition (xAl2O3 ≈20 mol%), which is still seismically visible unless iron has significant effects; and last (iv) the perovskite structure spontaneously changes to the Rh2O3(II) with increasing the Al concentration involving small displacements of the Mg-site cations. PMID:19036928

On The (Un)importance of Working Memory in Speech-in-Noise Processing for Listeners with Normal Hearing Thresholds.

PubMed

Füllgrabe, Christian; Rosen, Stuart

2016-01-01

With the advent of cognitive hearing science, increased attention has been given to individual differences in cognitive functioning and their explanatory power in accounting for inter-listener variability in the processing of speech in noise (SiN). The psychological construct that has received much interest in recent years is working memory. Empirical evidence indeed confirms the association between WM capacity (WMC) and SiN identification in older hearing-impaired listeners. However, some theoretical models propose that variations in WMC are an important predictor for variations in speech processing abilities in adverse perceptual conditions for all listeners, and this notion has become widely accepted within the field. To assess whether WMC also plays a role when listeners without hearing loss process speech in adverse listening conditions, we surveyed published and unpublished studies in which the Reading-Span test (a widely used measure of WMC) was administered in conjunction with a measure of SiN identification, using sentence material routinely used in audiological and hearing research. A meta-analysis revealed that, for young listeners with audiometrically normal hearing, individual variations in WMC are estimated to account for, on average, less than 2% of the variance in SiN identification scores. This result cautions against the (intuitively appealing) assumption that individual variations in WMC are predictive of SiN identification independently of the age and hearing status of the listener.

[Dietary diversity in women who live in food insecurity settings in Mexico, beneficiaries of a food support program].

PubMed

Morales Ruán, María Del Carmen; Valenzuela Bravo, Danae Gabriela; Jiménez Aguilar, Alejandra; Cuevas Nasu, Lucía; Méndez Gómez Humarán, Ignacio; Shamah Levy, Teresa

2018-02-16

food diversity is an approximation of diet quality. In Mexico, the Food Support Program (PAL, by its acronym in Spanish) grants support to families facing food poverty, in form of cash (PAL EFECTIVO) or through monetary transfers on a card intended exclusively for the purchase of food (PAL SIN-HAMBRE), seeking to improve their food diversity. to compare the dietary diversity in women beneficiaries of both schemes and their association with the level of food insecurity (FI) at household level. a cross-sectional study was carried out in a national random sample of 243 women beneficiaries from PAL EFECTIVO and 277 from PAL SIN-HAMBRE in 14 states. A multinomial logistic regression model was constructed to measure the association between the FI perception index and its relationship with the PAL and the dietary diversity index. the PAL SIN-HAMBRE scheme is associated with a lower probability of mild and severe FI with respect to the PAL EFECTIVO. The interaction between the type of scheme and the dietary diversity index showed that the PAL EFECTIVO had a lower probability of severe FI when the dietary diversity index was greater with respect to the PAL SIN-HAMBRE. the FI in the household and the low dietary diversity seem to be strongly associated in women of childbearing age and this relationship is higher in those beneficiaries of the PAL SIN-HAMBRE scheme.

Auditory brainstem response to complex sounds predicts self-reported speech-in-noise performance.

PubMed

Anderson, Samira; Parbery-Clark, Alexandra; White-Schwoch, Travis; Kraus, Nina

2013-02-01

To compare the ability of the auditory brainstem response to complex sounds (cABR) to predict subjective ratings of speech understanding in noise on the Speech, Spatial, and Qualities of Hearing Scale (SSQ; Gatehouse & Noble, 2004) relative to the predictive ability of the Quick Speech-in-Noise test (QuickSIN; Killion, Niquette, Gudmundsen, Revit, & Banerjee, 2004) and pure-tone hearing thresholds. Participants included 111 middle- to older-age adults (range = 45-78) with audiometric configurations ranging from normal hearing levels to moderate sensorineural hearing loss. In addition to using audiometric testing, the authors also used such evaluation measures as the QuickSIN, the SSQ, and the cABR. Multiple linear regression analysis indicated that the inclusion of brainstem variables in a model with QuickSIN, hearing thresholds, and age accounted for 30% of the variance in the Speech subtest of the SSQ, compared with significantly less variance (19%) when brainstem variables were not included. The authors' results demonstrate the cABR's efficacy for predicting self-reported speech-in-noise perception difficulties. The fact that the cABR predicts more variance in self-reported speech-in-noise (SIN) perception than either the QuickSIN or hearing thresholds indicates that the cABR provides additional insight into an individual's ability to hear in background noise. In addition, the findings underscore the link between the cABR and hearing in noise.

United States - Japan Workshop on Dielectric and Piezoelectric Ceramics (3rd) Held in Toyama, Japan on November 9-12, 1986.

DTIC Science & Technology

1987-07-30

produced by the hydrothern-al syn- thesis method is the most easily sinterable independent of whether or not an additive is added. Based on this...combination properties of a stacked ceramic formed of (E) and a conventional ceramic. Aml (I ,, __________ ,__ (Cl 0D) Er " -120 70 20 , Er- 0 - ’ 80 I so...such an additive for low firing temperature to easily sin- terable Barium Titanate obtained by the hydrothermal syn- thesis method. It is also

The Pendulum Equation

ERIC Educational Resources Information Center

Fay, Temple H.

2002-01-01

We investigate the pendulum equation [theta] + [lambda][squared] sin [theta] = 0 and two approximations for it. On the one hand, we suggest that the third and fifth-order Taylor series approximations for sin [theta] do not yield very good differential equations to approximate the solution of the pendulum equation unless the initial conditions are…

Algebraic Trigonometry

ERIC Educational Resources Information Center

Vaninsky, Alexander

2011-01-01

This article introduces a trigonometric field (TF) that extends the field of real numbers by adding two new elements: sin and cos--satisfying an axiom sin[superscript 2] + cos[superscript 2] = 1. It is shown that by assigning meaningful names to particular elements of the field, all known trigonometric identities may be introduced and proved. Two…

Pluralism Lost: Sustainability's Unfortunate Fall

ERIC Educational Resources Information Center

Wimberley, Edward T.

2010-01-01

"Paradise Lost" explores the themes of human frailty, failure, and redemption following humanity's "original sin," eating of the tree of knowledge in the Garden of Eden. This original sin resulted in human beings being banished from an earthly paradise and compelled to wander eternally a world fraught with danger, despair,…

Multiconfigurational and DFT analyses of the electromeric formulation and UV-vis absorption spectra of the superoxide adduct of ferrous superoxide reductase.

PubMed

Attia, Amr A A; Cioloboc, Daniela; Lupan, Alexandru; Silaghi-Dumitrescu, Radu

2016-12-01

The putative initial adduct of ferrous superoxide reductase (SOR) with superoxide has been alternatively formulated as ferric-peroxo or ferrous-superoxo. The ~600-nm UV-vis absorption band proposed to be assigned to this adduct (either as sole intermediate in the SOR catalytic cycle, or as one of the two intermediates) has recently been interpreted as due to a ligand-to-metal charge transfer, involving thiolate and superoxide in a ferrous complex, contrary to an alternative assignment as a predominantly cysteine thiolate-to-ferric charge transfer in a ferric-peroxo electromer. In an attempt to clarify the electromeric formulation of this adduct, we report a computational study using a multiconfigurational complete active space self-consistent field (MC-CASSCF) wave function approach as well as modelling the UV-vis absorption spectra with time-dependent density functional theory (TD-DFT). The MC-CASSCF calculations disclose a weak interaction between iron and the dioxygenic ligand and a dominant configuration with an essentially ferrous-superoxo character. The computed UV-vis absorption spectra reveal a marked dependence on the choice of density functional - both in terms of location of bands and in terms of orbital contributors. For the main band in the visible region, besides the recently reported thiolate-to-superoxide charge transfer, a more salient, and less functional-dependent, feature is a thiolate-to-ferric iron charge transfer, consistent with a ferric-peroxo electromer. By contrast, the computed UV-vis spectra of a ferric-hydroperoxo SOR model match distinctly better (and with no qualitative dependence on the DFT methodology) the 600-nm band as due to a mainly thiolate-to-ferric character - supporting the assignment of the SOR "600-nm intermediate" as a S=5/2 ferric-hydroperoxo species. Copyright © 2016 Elsevier Inc. All rights reserved.

Use of Large-Scale Multi-Configuration EMI Measurements to Characterize Subsurface Structures of the Vadose Zone.

NASA Astrophysics Data System (ADS)

Huisman, J. A.; Brogi, C.; Pätzold, S.; Weihermueller, L.; von Hebel, C.; Van Der Kruk, J.; Vereecken, H.

2017-12-01

Subsurface structures of the vadose zone can play a key role in crop yield potential, especially during water stress periods. Geophysical techniques like electromagnetic induction EMI can provide information about dominant shallow subsurface features. However, previous studies with EMI have typically not reached beyond the field scale. We used high-resolution large-scale multi-configuration EMI measurements to characterize patterns of soil structural organization (layering and texture) and their impact on crop productivity at the km2 scale. We collected EMI data on an agricultural area of 1 km2 (102 ha) near Selhausen (NRW, Germany). The area consists of 51 agricultural fields cropped in rotation. Therefore, measurements were collected between April and December 2016, preferably within few days after the harvest. EMI data were automatically filtered, temperature corrected, and interpolated onto a common grid of 1 m resolution. Inspecting the ECa maps, we identified three main sub-areas with different subsurface heterogeneity. We also identified small-scale geomorphological structures as well as anthropogenic activities such as soil management and buried drainage networks. To identify areas with similar subsurface structures, we applied image classification techniques. We fused ECa maps obtained with different coil distances in a multiband image and applied supervised and unsupervised classification methodologies. Both showed good results in reconstructing observed patterns in plant productivity and the subsurface structures associated with them. However, the supervised methodology proved more efficient in classifying the whole study area. In a second step, we selected hundred locations within the study area and obtained a soil profile description with type, depth, and thickness of the soil horizons. Using this ground truth data it was possible to assign a typical soil profile to each of the main classes obtained from the classification. The proposed methodology was effective in producing a high resolution subsurface model in a large and complex study area that extends well beyond the field scale.

Normal order and extended Wick theorem for a multiconfiguration reference wave function

NASA Astrophysics Data System (ADS)

Kutzelnigg, Werner; Mukherjee, Debashis

1997-07-01

A generalization of normal ordering and of Wick's theorem with respect to an arbitrary reference function Φ as some generalized "physical vacuum" is formulated in a different (but essentially equivalent) way than that suggested previously by one of the present authors. Guiding principles are that normal order operators with respect to any reference state must be expressible as linear combinations of those with respect to the genuine vacuum, that the vacuum expectation value of a normal order operator must vanish (with respect to the vacuum to which it is in normal order), and that the well-known formalism for a single Slater determinant as physical vacuum must be contained as a special case. The derivation is largely based on the concepts of "Quantum Chemistry in Fock space," which means that particle-number-conserving operators (excitation operators) play a central role. Nevertheless, the contraction rules in the frame of a generalized Wick theorem are derived, that hold for non-particle-number-conserving operators as well. The contraction rules are formulated and illustrated in terms of diagrams. The contractions involve the "residual n-particle density matrices" λ, which are the irreducible (non-factorizable) parts of the conventional n-particle density matrices γ, in the sense of a cumulant expansion for the density. A spinfree formulation is presented as well. The expression of the Hamiltonian in normal order with respect to a multiconfiguration reference function leads to a natural definition of a generalized Fock operator. MC-SCF-theory is easily worked out in this context. The paper concludes with a discussion of the excited configurations and the first-order interacting space, that underlies a perturbative coupled cluster type correction to the MCSCF function for an arbitrary reference function, and with general implications of the new formalism, that is related to "internally contracted multireference configuration interaction." The present generalization of normal ordering is not only valid for arbitrary reference functions, but also if the reference state is an ensemble state.