Science.gov

Sample records for iii excitation functions

  1. Electronic bands and excited states of III-V semiconductor polytypes with screened-exchange density functional calculations

    NASA Astrophysics Data System (ADS)

    Akiyama, Toru; Nakamura, Kohji; Ito, Tomonori; Freeman, Arthur J.

    2014-03-01

    The electronic band structures and excited states of III-V semiconductors such as GaP, AlP, AlAs, and AlSb for various polytypes are determined employing the screened-exchange density functional calculations implemented in the full-potential linearized augmented plane-wave methods. We demonstrate that GaP and AlSb in the wurtzite (WZ) structure have direct gap while III-V semiconductors in the zinc blende, 4H, and 6H structures considered in this study exhibit an indirect gap. Furthermore, we find that inclusion of Al atoms less than 17% and 83% in the hexagonal AlxGa1-xP and AlxGa1-xAs alloys, respectively, leads to a direct transition with a gap energy of ˜2.3 eV. The feasibility of III-V semiconductors with a direct gap in WZ structure offers a possible crystal structure engineering to tune the optical properties of semiconductor materials.

  2. Electronic bands and excited states of III-V semiconductor polytypes with screened-exchange density functional calculations

    SciTech Connect

    Akiyama, Toru; Nakamura, Kohji; Ito, Tomonori; Freeman, Arthur J.

    2014-03-31

    The electronic band structures and excited states of III-V semiconductors such as GaP, AlP, AlAs, and AlSb for various polytypes are determined employing the screened-exchange density functional calculations implemented in the full-potential linearized augmented plane-wave methods. We demonstrate that GaP and AlSb in the wurtzite (WZ) structure have direct gap while III-V semiconductors in the zinc blende, 4H, and 6H structures considered in this study exhibit an indirect gap. Furthermore, we find that inclusion of Al atoms less than 17% and 83% in the hexagonal Al{sub x}Ga{sub 1−x}P and Al{sub x}Ga{sub 1−x}As alloys, respectively, leads to a direct transition with a gap energy of ∼2.3 eV. The feasibility of III-V semiconductors with a direct gap in WZ structure offers a possible crystal structure engineering to tune the optical properties of semiconductor materials.

  3. Ligand enabling visible wavelength excitation of europium(III) for fluoroimmunoassays in aqueous micellar solutions.

    PubMed

    Valta, Timo; Puputti, Eeva-Maija; Hyppänen, Iko; Kankare, Jouko; Takalo, Harri; Soukka, Tero

    2012-09-18

    Fluorescent reporters based on lanthanide ions, such as europium chelates, enable highly sensitive detection in immunoassays and other ligand binding assays. Unfortunately they normally require UV-excitation produced by a xenon flash or nitrogen laser light source. In order to use modern solid state excitation sources such as light emitting diodes (LEDs), these reporters need to be excited at wavelengths longer than 365 nm, where high-powered ultraviolet LEDs are available. A novel ligand, 9-ethyl-3,6-bis(5',5',5',4',4'-pentafluoro-1',3'-dioxopentyl)carbazole (bdc), was synthesized to efficiently excite europium(III) at wavelengths up to 450 nm in micellar solutions, and its performance was compared to a commercially available DELFIA enhancement solution. The detection limit of Eu(III) with the bdc-ligand using 365 nm excitation was determined to be 63 fM, which is 3 times lower than with the DELFIA solution. The bdc-ligand enabled sensitive detection of europium(III) ions in solution using 365 nm excitation and displayed similar sensitivity and functionality as commercially available DELFIA enhancement solution. Therefore, this novel enhancement solution might be a feasible alternative in producing time-resolved fluorescence under LED-excitation. PMID:22901050

  4. TYPE III EXCITABILITY, SLOPE SENSITIVITY AND COINCIDENCE DETECTION.

    PubMed

    Meng, Xiangying; Huguet, Gemma; Rinzel, John

    2012-08-01

    Some neurons in the nervous system do not show repetitive firing for steady currents. For time-varying inputs, they fire once if the input rise is fast enough. This property of phasic firing is known as Type III excitability. Type III excitability has been observed in neurons in the auditory brainstem (MSO), which show strong phase-locking and accurate coincidence detection. In this paper, we consider a Hodgkin-Huxley type model (RM03) that is widely-used for phasic MSO neurons and we compare it with a modification of it, showing tonic behavior. We provide insight into the temporal processing of these neuron models by means of developing and analyzing two reduced models that reproduce qualitatively the properties of the exemplar ones. The geometric and mathematical analysis of the reduced models allows us to detect and quantify relevant features for the temporal computation such as nearness to threshold and a temporal integration window. Our results underscore the importance of Type III excitability for precise coincidence detection. PMID:23667306

  5. Wavelet excited measurement of system transfer function.

    PubMed

    Olkkonen, H; Olkkonen, J T

    2007-02-01

    This article introduces a new method, which is referred to as the wavelet excitation method (WEM), for the measurement of the system transfer function. Instead of commonly used impulse or sine wave excitations, the method uses a sequential excitation by biorthogonal symmetric wavelets. The system transfer function is reconstructed from the output measurements. In the WEM the signals can be designed so that if N different excitation sequences are used and the excitation rate is f, the sampling rate of the analog-to-digital converter can be reduced to f/N. The WEM is especially advantageous in testing systems, where high quality impulse excitation cannot be applied. The WEM gave consistent results in transfer function measurements of various multistage amplifiers with the linear circuit analysis (SPICE) and the sine wave excitation methods. The WEM makes available new high speed sensor applications, where the sampling rate of the sensor may be considerably lower compared with the system bandwidth. PMID:17578145

  6. Exploring Photoinduced Excited State Evolution in Heterobimetallic Ru(II)-Co(III) Complexes.

    PubMed

    Kuhar, Korina; Fredin, Lisa A; Persson, Petter

    2015-06-18

    Quantum chemical calculations provide detailed theoretical information concerning key aspects of photoinduced electron and excitation transfer processes in supramolecular donor-acceptor systems, which are particularly relevant to fundamental charge separation in emerging molecular approaches for solar energy conversion. Here we use density functional theory (DFT) calculations to explore the excited state landscape of heterobimetallic Ru-Co systems with varying degrees of interaction between the two metal centers, unbound, weakly bound, and tightly bound systems. The interplay between structural and electronic factors involved in various excited state relaxation processes is examined through full optimizations of multiple charge/spin states of each of the investigated systems. Low-energy relaxed heterobimetallic states of energy transfer and excitation transfer character are characterized in terms of energy, structure, and electronic properties. These findings support the notion of efficient photoinduced charge separation from a Ru(II)-Co(III) ground state, via initial optical excitation of the Ru-center, to low-energy Ru(III)-Co(II) states. The strongly coupled system has significant involvement of the conjugated bridge, qualitatively distinguishing it from the other two weakly coupled systems. Finally, by constructing potential energy surfaces for the three systems where all charge/spin state combinations are projected onto relevant reaction coordinates, excited state decay pathways are explored. PMID:25719556

  7. Electron Exciter Speeds Associated with Interplanetary Type III Solar Radio Bursts

    NASA Astrophysics Data System (ADS)

    Reiner, M. J.; MacDowall, R. J.

    2015-10-01

    This article provides a comprehensive quantitative investigation of the kinematics of the electron exciters associated with interplanetary type III solar radio bursts. Detailed multispacecraft analyses of the radio and plasma wave data from the widely separated Wind and STEREO spacecraft are provided for five interplanetary type III bursts that illustrate different aspects of the problems involved in establishing the electron exciter speeds. The exciter kinematics are determined from the observed frequency drift and in-situ radiation characteristics for each type III burst. The analysis assumes propagation of the electron exciters along a Parker spiral, with origin at the associated solar active region, and curvature determined by the measured solar wind speed. The analyses take fully into account the appropriate light-propagation-time corrections from the radio source to the observing spacecraft as the exciters propagate along the Parker spiral path. For the five in-situ type III bursts analyzed in detail here, we found that their initial exciter speeds, near the Sun, ranged from 0.2c to 0.38c, where c is the speed of light. This is significantly higher than the exciter speeds derived from other recent analyses. The results presented here further suggest that the type III electron exciters normally decelerate as they propagate through the interplanetary medium. We argue based on the observations by the widely separated spacecraft that the initial part of the type III radiation usually occurs at the fundamental of the plasma frequency. Finally, we compare the results for the exciter speeds to all previous determinations and provide quantitative arguments to explain the differences.

  8. Effective Collision Strengths for Electron Impact Excitation of Inelastic Transitions in S III

    NASA Technical Reports Server (NTRS)

    Tayal, S. S.

    1997-01-01

    We have calculated electron collisional excitation strengths for all electric dipole forbidden, semi-forbidden, and allowed transitions among the lowest 17 LS states 3s(exp 2)3p(exp 2) P-3, D-1, S-1, 3s3p(exp 3)S-5(exp 0), D-3(exp 0), P-3(exp 0), P-1(exp 0), S-3(exp 0), D-1(exp 0), 3S(exp 2)3p3d D-1(exp 0), F-3(exp 0), P-3(exp 0), D-3(exp 0), F-3(exp 0), P-1(exp 0), and 3S(exp 2)3p4S P-3(exp 0), P-l(exp 0) of S III using the R-matrix method. These S m states are represented by fairly extensive configuration-interaction wave functions that yield excited state energies in close agreement with recent laboratory measurements. Rydberg series of resonances converging to the excited state thresholds are explicitly included in the scattering calculation. The effective collision strengths are determined assuming Maxwellian distribution of electron energies. These are listed over a wide temperature range ([0.5-10] x 10(exp 4) K) and compared, where possible, with other available calculations. Subject headings: atomic data - atomic processes

  9. Mechanisms of Sb(III) Photooxidation by the Excitation of Organic Fe(III) Complexes.

    PubMed

    Kong, Linghao; He, Mengchang

    2016-07-01

    Organic Fe(III) complexes are widely distributed in the aqueous environment, which can efficiently generate free radicals under light illumination, playing a significant role in heavy metal speciation. However, the potential importance of the photooxidation of Sb(III) by organic Fe(III) complexes remains unclear. Therefore, the photooxidation mechanisms of Sb(III) were comprehensively investigated in Fe(III)-oxalate, Fe(III)-citrate and Fe(III)-fulvic acid (FA) solutions by kinetic measurements and modeling. Rapid photooxidation of Sb(III) was observed in an Fe(III)-oxalate solution over the pH range of 3 to 7. The addition of tert-butyl alcohol (TBA) as an ·OH scavenger quenched the Sb(III) oxidation, suggesting that ·OH is an important oxidant for Sb(III). However, the incomplete quenching of Sb(III) oxidation indicated the existence of other oxidants, presumably an Fe(IV) species in irradiated Fe(III)-oxalate solution. In acidic solutions, ·OH may be formed by the reaction of Fe(II)(C2O4) with H2O2, but a hypothetical Fe(IV) species may be generated by the reaction of Fe(II)(C2O4)2(2-) with H2O2 at higher pH. Kinetic modeling provides a quantitative explanation of the results. Evidence for the existence of ·OH and hypothetical Fe(IV) was also observed in an irradiated Fe(III)-citrate and Fe(III)-FA system. This study demonstrated an important pathway of Sb(III) oxidation in surface waters. PMID:27267512

  10. Fusion excitation functions involving transitional nuclei

    SciTech Connect

    Rehm, K.E.; Jiang, C.L.; Esbensen, H.

    1995-08-01

    Measurements of fusion excitation functions involving transitional nuclei {sup 78}Kr and {sup 100}Mo showed a different behavior at low energies, if compared to measurements with {sup 86}Kr and {sup 92}Mo. This points to a possible influence of nuclear structure on the fusion process. One way to characterize the structure of vibrational nuclei is via their restoring force parameters C{sub 2} which can be calculated from the energy of the lowest 2{sup +} state and the corresponding B(E2) value. A survey of the even-even nuclei between A = 28-150 shows strong variations in C{sub 2} values spanning two orders of magnitude. The lowest values for C{sub 2} are observed for {sup 78}Kr, {sup 104}Ru and {sup 124}Xe followed by {sup 74,76}Ge, {sup 74,76}Se, {sup 100}Mo and {sup 110}Pd. In order to learn more about the influence of {open_quotes}softness{close_quotes} on the sub-barrier fusion enhancement, we measured cross sections for evaporation residue production for the systems {sup 78}Kr + {sup 104}Ru and {sup 78}Kr + {sup 76}Ge with the gas-filled magnet technique. For both systems, fusion excitation functions involving the closed neutron shell nucleus {sup 86}Kr were measured previously. The data are presently being analyzed.

  11. Type III functional response in Daphnia.

    PubMed

    Sarnelle, Orlando; Wilson, Alan E

    2008-06-01

    The functional response of Daphnia, a common pelagic herbivore in lakes, was assessed with a combination of secondary and meta-analyses of published data and new data from an experiment conducted using very low food levels. Secondary analyses of literature data (28 studies, n = 239-393) revealed a significant positive influence of food concentration on Daphnia clearance rate at low food levels, i.e., evidence of an overall Type III functional response. This result was not an artifact of including data from Daphnia that were exhausted from prolonged food deprivation (more than three hours at very low food). Meta-analysis of Daphnia clearance rate vs. food concentration across a range of low food concentrations (eight studies) showed a significantly positive slope across studies, which also supports the presence of a Type III response. Congruent with these analyses of published data, the feeding experiment showed clear evidence of a Type III functional response for D. pulicaria feeding on Ankistrodesmus falcatus. Food levels at which Daphnia clearance rate declined with decreasing food were near the minimum resource requirement for Daphnia population maintenance at steady state (R*). We suggest that Type III responses are more common than previously believed, perhaps because of the relative paucity of observations at low food levels, and that reduced prey mortality at low phytoplankton densities could be a stabilizing mechanism for Daphnia-phytoplankton systems under resource scarcity. PMID:18589536

  12. Cyclometalated gold(III) trioxadiborrin complexes: studies of the bonding and excited states.

    PubMed

    Ayoub, Nicholas A; Browne, Amberle R; Anderson, Bryce L; Gray, Thomas G

    2016-03-01

    Trioxadiborrins are chelating ligands that assemble in dehydration reactions of boronic acids. They are structurally related to β-diketonate ligands, but have a 2-charge. Little is known of the bonding properties of trioxadiborrin ligands. Presented here are density-functional theory (DFT) studies of cyclometalated gold(III) trioxadiborrins. Substituent effects are evaluated, and comparison is made to the cyclometalating 2-(4-tolyl)pyridine (tpy) ligand on gold. The tpy ligand binds more strongly than any trioxadiborrin ligand considered here, and the two ligands bind competitively to gold. The 1,3-diphenyl trioxadiborrin ligand of 1 has a larger absolute binding enthalpy to gold than its β-diketonate analogue. Conjugation between boron and aryl substituents delocalizes charge and attenuates the trioxadiborrin's binding capacity. Steric effects that disrupt conjugation between boron and aryl substituents cause the trioxadiborrin to chelate more tightly. Fragment bond orders are divided into in-plane and out-of-plane contributions for square planar 1. In-plane bonding accounts for 88% of bond order between (tpy)Au2+ and the trioxadiborrin ligand. Cyclometalated gold(III) trioxadiborrin complexes were previously shown to be phosphorescent. Spin-unrestricted triplet-state geometry optimizations find that the ten largest excited-state distortions all occur on the tpy ligand. A plot of spin density in triplet 1 shows spin to reside predominantly on tpy. The 77 K luminescence spectrum of 1 is reported here. Time-dependent DFT and configuration interaction singles calculations (corrected for doubles excitations) overestimate the emission energy by ∼ 0.12 eV. PMID:26821088

  13. LANTHANIDE ENHANCE LUMINESCENCE (LEL) WITH ONE AND TWO PHOTON EXCITATION OF QUANTUM DYES LANTHANIDE (III) - MACROCYCLES

    EPA Science Inventory

    Title: Lanthanide Enhance Luminescence (LEL) with one and two photon excitation of Quantum Dyes? Lanthanide(III)-Macrocycles
    Principal Author:
    Robert C. Leif, Newport Instruments
    Secondary Authors:
    Margie C. Becker, Phoenix Flow Systems
    Al Bromm, Virginia Commonw...

  14. Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations

    SciTech Connect

    Filatov, Michael; Huix-Rotllant, Miquel; Burghardt, Irene

    2015-05-14

    State-averaged (SA) variants of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, SA-REKS and state-interaction (SI)-SA-REKS, implement ensemble density functional theory for variationally obtaining excitation energies of molecular systems. In this work, the currently existing version of the SA-REKS method, which included only one excited state into the ensemble averaging, is extended by adding more excited states to the averaged energy functional. A general strategy for extension of the REKS-type methods to larger ensembles of ground and excited states is outlined and implemented in extended versions of the SA-REKS and SI-SA-REKS methods. The newly developed methods are tested in the calculation of several excited states of ground-state multi-reference systems, such as dissociating hydrogen molecule, and excited states of donor–acceptor molecular systems. For hydrogen molecule, the new method correctly reproduces the distance dependence of the lowest excited state energies and describes an avoided crossing between the doubly excited and singly excited states. For bithiophene–perylenediimide stacked complex, the SI-SA-REKS method correctly describes crossing between the locally excited state and the charge transfer excited state and yields vertical excitation energies in good agreement with the ab initio wavefunction methods.

  15. Energy cascades, excited state dynamics, and photochemistry in cob(III)alamins and ferric porphyrins.

    PubMed

    Rury, Aaron S; Wiley, Theodore E; Sension, Roseanne J

    2015-03-17

    Porphyrins and the related chlorins and corrins contain a cyclic tetrapyrrole with the ability to coordinate an active metal center and to perform a variety of functions exploiting the oxidation state, reactivity, and axial ligation of the metal center. These compounds are used in optically activated applications ranging from light harvesting and energy conversion to medical therapeutics and photodynamic therapy to molecular electronics, spintronics, optoelectronic thin films, and optomagnetics. Cobalt containing corrin rings extend the range of applications through photolytic cleavage of a unique axial carbon-cobalt bond, permitting spatiotemporal control of drug delivery. The photochemistry and photophysics of cyclic tetrapyrroles are controlled by electronic relaxation dynamics including internal conversion and intersystem crossing. Typically the electronic excitation cascades through ring centered ππ* states, ligand to metal charge transfer (LMCT) states, metal to ligand charge transfer (MLCT) states, and metal centered states. Ultrafast transient absorption spectroscopy provides a powerful tool for the investigation of the electronic state dynamics in metal containing tetrapyrroles. The UV-visible spectrum is sensitive to the oxidation state, electronic configuration, spin state, and axial ligation of the central metal atom. Ultrashort broadband white light probes spanning the range from 270 to 800 nm, combined with tunable excitation pulses, permit the detailed unravelling of the time scales involved in the electronic energy cascade. State-of-the-art theoretical calculations provide additional insight required for precise assignment of the states. In this Account, we focus on recent ultrafast transient absorption studies of ferric porphyrins and corrin containing cob(III)alamins elucidating the electronic states responsible for ultrafast energy cascades, excited state dynamics, and the resulting photoreactivity or photostability of these compounds. Iron

  16. Antisites in III-V semiconductors: Density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Chroneos, A.; Tahini, H. A.; Schwingenschlögl, U.; Grimes, R. W.

    2014-07-01

    Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites ( III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites ( V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies.

  17. Are type III radio aurorae directly excited by electrostatic ion cyclotron waves

    SciTech Connect

    McDiarmid, D.R.; Watermann, J.; McNamara, A.G. ); Koehler, J.A.; Sofko, G.J. )

    1989-10-01

    In 1981, a network of three 50-MHz radar transmitters and two receivers were operated in the CW mode on the Canadian prairies. The echoes obtained from coherent ionospheric backscatter were divided into segments of 205 ms such that their FFT spectra yielded frequency resolution of 4.9 Hz. The spectra were subsequently averaged over 10 s. Type III spectra (narrow spectra with sub ion-acoustic Doppler shifts) were observed (often simultaneously) on radar links whose wave vector components perpendicular to the geomagnetic field were almost identical while their components parallel to the field were significantly different. From a statistical analysis of more than 300 type III spectra it is inferred that these are in general unlikely to arise from electrostatic ion cyclotron waves directly excited by an essentially linear process. Doppler shifts around 55 Hz were much more frequently observed than around 30 Hz, the occurrence of type III spectra increased with increasing magnetic aspect angle (deviation of the scatter wave vector from perpendicular to the geomagnetic field), and the mean Doppler shifts of type III spectra simultaneously on different radar links went through a minimum for aspect angles between 4{degree} and 7{degree} (depending on the assumed backscatter height). These three results disagree with theoretical expectations. The spectral width the type III echoes decreased linearly with magnetic aspect by about 2 Hz/deg.

  18. Electron impact excitation of the Ne II and Ne III fine structure levels

    NASA Astrophysics Data System (ADS)

    Wang, Q.; Loch, S. D.; Pindzola, M. S.; Cumbee, R.; Stancil, P. C.; Ballance, C. P.; McLaughlin, B. M.

    2016-05-01

    Electron impact excitation cross sections and rate coefficients of the low lying levels of the Ne II and Ne III ions are of great interest in cool molecular environments including young stellar objects, photodissociation regions, active galactic nuclei, and X-ray dominated regions. We have carried out details computations for cross sections and rate coefficients using the Dirac R-matrix codes (DARC), the Breit-Pauli R-matrix codes (BP) and the Intermediate Coupling Frame Transformation (ICFT) codes, for both Ne II and Ne III. We also compare our results with previous calculations. We are primarily interested in rate coefficients in the temperature range below 1000 K, and the focus is on obtaining the most accurate rate coefficients for those temperatures. We present both a recommended set of effective collision strengths and an indication of the uncertainties on these values. Work at Auburn University and UGA partly supported by NASA Grant NNX15AE47G.

  19. 32 CFR 2003.3 - Functions (Article III).

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 32 National Defense 6 2014-07-01 2014-07-01 false Functions (Article III). 2003.3 Section 2003.3 National Defense Other Regulations Relating to National Defense INFORMATION SECURITY OVERSIGHT OFFICE...) BYLAWS, RULES, AND APPEAL PROCEDURES Bylaws § 2003.3 Functions (Article III). In carrying out its...

  20. 32 CFR 2003.3 - Functions (Article III).

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 32 National Defense 6 2013-07-01 2013-07-01 false Functions (Article III). 2003.3 Section 2003.3 National Defense Other Regulations Relating to National Defense INFORMATION SECURITY OVERSIGHT OFFICE...) BYLAWS, RULES, AND APPEAL PROCEDURES Bylaws § 2003.3 Functions (Article III). In carrying out its...

  1. Nuclear collective excitations: A relativistic density functional approach

    NASA Astrophysics Data System (ADS)

    Piekarewicz, J.

    2015-08-01

    Density functional theory provides the most promising, and likely unique, microscopic framework to describe nuclear systems ranging from finite nuclei to neutron stars. Properly optimized energy density functionals define a new paradigm in nuclear theory where predictive capability is possible and uncertainty quantification is demanded. Moreover, density functional theory offers a consistent approach to the linear response of the nuclear ground state. In this paper, we review the fundamental role played by nuclear collective modes in uncovering novel excitations and in guiding the optimization of the density functional. Indeed, without collective excitations the determination of the density functional remains incomplete. Without collective excitations, the equation of state of neutron-rich matter continues to be poorly constrained. We conclude with a discussion of some of the remaining challenges in this field and propose a path forward to address these challenges.

  2. X-ray-excited luminescence of samarium(III), europium(III), gadolinium(III) and terbium(III) 2.2.1 cryptates

    NASA Astrophysics Data System (ADS)

    Blasse, G.; Brixner, L. H.; Sabbatini, N.

    1989-06-01

    The lanthanide 2.1.1 cryptates (Ln=Sm, Eu, Gd, Tb) can be efficiently excited by X-rays. Their emission spectra consist of spectral features due to Sm 3+, Eu 2+, Eu 3+, Gd 3+, and Tb 3+. The Gd 3+ emission shows vibronic lines due to coupling with cryptand and water vibrations. The Eu 2+ emission in the 2.1.1 cryptate is observed for the first time in the solid state. The intensity ratio of the various emissions contains information on the X-ray excitation mechanism.

  3. Antisites in III-V semiconductors: Density functional theory calculations

    SciTech Connect

    Chroneos, A.; Tahini, H. A.; Schwingenschlögl, U.; Grimes, R. W.

    2014-07-14

    Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III{sub V}{sup q}) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V{sub III}{sup q}) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III{sub V}{sup q} defects dominate under III-rich conditions and V{sub III}{sup q} under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies.

  4. The intricate regulation and complex functions of the Class III phosphoinositide 3-kinase Vps34.

    PubMed

    Backer, Jonathan M

    2016-08-01

    The Class III phosphoinositide 3-kinase Vps34 (vacuolar protein sorting 34) plays important roles in endocytic trafficking, macroautophagy, phagocytosis, cytokinesis and nutrient sensing. Recent studies have provided exciting new insights into the structure and regulation of this lipid kinase, and new cellular functions for Vps34 have emerged. This review critically examines the wealth of new data on this important enzyme, and attempts to integrate these findings with current models of Vps34 signalling. PMID:27470591

  5. Excitations and benchmark ensemble density functional theory for two electrons

    SciTech Connect

    Pribram-Jones, Aurora; Burke, Kieron; Yang, Zeng-hui; Ullrich, Carsten A.; Trail, John R.; Needs, Richard J.

    2014-05-14

    A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

  6. Optical and relaxometric properties of monometallic (Eu(III), Tb(III), Gd(III)) and heterobimetallic (Re(I)/Gd(III)) systems based on a functionalized bipyridine-containing acyclic ligand.

    PubMed

    Leygue, Nadine; Boulay, Alexandre; Galaup, Chantal; Benoist, Eric; Laurent, Sophie; Vander Elst, Luce; Mestre-Voegtlé, Béatrice; Picard, Claude

    2016-05-17

    A series of lanthanide complexes of [LnL(H2O)](2-) composition where Ln = Eu(III), Tb(III) or Gd(III) has been studied for determining their photophysical and relaxometric properties in aqueous solution. The bifunctional ligand L (H5BPMNTA) is an acyclic chelator based on a central functionalized 2,2'-bipyridine core and two iminodiacetate coordinating arms. The mono-aqua Eu(III) and Tb(III) complexes display attractive spectroscopic properties with an excitation wavelength at 316 nm, similar excited state lifetimes and overall quantum yields (in the ranges 0.5-0.6 ms and 10-13%, respectively) in Tris buffer (pH 7.4). The proton longitudinal relaxivity, r1, of the Gd(III) complex is 4.4 mM(-1) s(-1) at 20 MHz and 310 K, which is comparable to that of the clinically used Gd-DTPA (Magnevist®). Interestingly, the water exchange rate between the coordination site and the bulk solvent is very fast (Kex = 2.6 × 10(8) s(-1) at 310 K). The ability of the complex to bind non-covalently to human serum albumin (HSA) was also examined by relaxometric measurements. We also report the synthesis and properties of a bimetallic complex based on Gd-BPMNTA and Re(I)(bpy)(CO)3 components. In this system, the Re core exhibits interesting photophysical properties (λem = 588 nm, Φ = 1.4%) and the Gd-BPMNTA core displays improved relaxivity (r1 = 6.6 mM(-1) s(-1) at 20 MHz and 310 K), due to an increase of the rotational correlation time. Besides these appealing optical and relaxometric properties, the presence of a reactive function on the structure proposes this potential dual imaging probe for conjugation to biomolecules or nanomaterials. PMID:27109253

  7. Proton-Proton Elastic Scattering Excitation Functions at Intermediate Energies

    SciTech Connect

    Bisplinghoff, J.; Daniel, R.; Diehl, O.; Engelhardt, H.; Ernst, J.; Eversheim, P.; Gro-Hardt, R.; Heider, S.; Heine, A.; Hinterberger, F.; Jahn, R.; Jeske, M.; Lahr, U.; Maschuw, R.; Mayer-Kuckuk, T.; Mosel, F.; Rohdje, H.; Rosendaal, D.; Ro, U.; Scheid, H.; Schulz-Rojahn, M.; Schwandt, F.; Schwarz, V.; Trelle, H.; Wiedmann, W.; Ziegler, R.; Albers, D.; Bollmann, R.; Bueer, K.; Dohrmann, F.; Gasthuber, M.; Greiff, J.; Gro, A.; Igelbrink, M.; Langkau, R.; Lindlein, J.; Mueller, M.; Muenstermann, M.; Schirm, N.; Scobel, W.; Wellinghausen, A.; Woller, K.; Cloth, P.; Gebel, R.; Maier, R.; Prasuhn, D.; von Rossen, P.; Sterzenbach, G.

    1997-03-01

    Excitation functions of proton-proton elastic scattering cross sections have been measured in narrow steps for projectile momenta p{sub p} (energies T{sub p}) from 1100 to 3300MeV/c (500 to 2500MeV) in the angular range 35{degree}{le}{Theta}{sub c.m.}{le}90{degree} with a detector providing {Delta}{Theta}{sub c.m.}{approx}1.4{degree} resolution. Measurements have been performed continuously during projectile acceleration in the cooler synchrotron COSY with an internal CH{sub 2} fiber target, taking particular care to monitor luminosity as a function of T{sub p}. The advantages of this experimental technique are demonstrated, and the excitation functions obtained are compared to existing cross section data. No evidence for narrow structures was found. {copyright} {ital 1997} {ital The American Physical Society}

  8. Dielectric Function and Electronic Excitations of Functionalized DNA Thin Films

    NASA Astrophysics Data System (ADS)

    Lee, Hosuk; Lee, Hosun; Lee, Jung Eun; Rha Lee, U.; Choi, Dong Hoon

    2010-06-01

    We measure the dielectric functions of organic-soluble, functionalized DNAs bearing functional moieties in the near-infrared, visible, and ultra-violet spectra by using spectroscopic ellipsometry. Natural double-stranded DNA is dissolved in water and reacted with carbazole-based trimethyl ammonium bromide, cetyltrimethylammonium bromide, and chalcone-terminated trimethyl ammonium bromide. The functional DNA products are all precipitated and filtered for washing and drying. We successfully prepare functionalized DNAs that are insoluble in water but soluble in organic solvents. The thin films are fabricated by using the spin coating technique after preparing solutions in either homogeneous or mixed organic solvents. We measure the ultraviolet-visible absorbance spectra of the films. The absorbance spectra show that the optical energy gaps of the functionalized DNAs change little even though the DNAs are connected to the complex molecules by electrostatic interaction. From the measured ellipsometric angles, we estimate the dielectric functions by using parametric optical constant model and layer model analysis. Depending on the nature of the attached complex molecules, the dielectric functions change, new optical structures develop below and above band gaps arising from the side molecules, and the optical energy gaps of the DNAs are altered slightly by weak coupling to the tethered complex molecules.

  9. Exceptional Oxygen Sensing Properties of New Blue Light-Excitable Highly Luminescent Europium(III) and Gadolinium(III) Complexes

    PubMed Central

    Borisov, Sergey M.; Fischer, Roland; Saf, Robert; Klimant, Ingo

    2016-01-01

    New europium(III) and gadolinium(III) complexes bearing 8-hydroxyphenalenone antenna combine efficient absorption in the blue part of the spectrum and strong emission in polymers at room temperature. The Eu(III) complexes show characteristic red luminescence whereas the Gd(III) dyes are strongly phosphorescent. The luminescence quantum yields are about 20% for the Eu(III) complexes and 50% for the Gd(III) dyes. In contrast to most state-of-the-art Eu(III) complexes the new dyes are quenched very efficiently by molecular oxygen. The luminescence decay times of the Gd(III) complexes exceed 1 ms which ensures exceptional sensitivity even in polymers of moderate oxygen permeability. These sensors are particularly suitable for trace oxygen sensing and may be good substitutes for Pd(II) porphyrins. The photophysical and sensing properties can be tuned by varying the nature of the fourth ligand. The narrow-band emission of the Eu(III) allows efficient elimination of the background light and autofluorescence and is also very attractive for use e.g. in multi-analyte sensors. The highly photostable indicators incorporated in nanoparticles are promising for imaging applications. Due to the straightforward preparation and low cost of starting materials the new dyes represent a promising alternative to the state-of-the-art oxygen indicators particularly for such applications as e.g. food packaging. PMID:27158252

  10. Reactions of the excited state of polypyridyl chromium(III) ion

    SciTech Connect

    Steffan, C.

    1990-09-21

    There has been much recent interest in the photochemistry and photophysics of transition metal polypyridine complexes due to the possibility of their use in solar energy conversion systems. The excited state of these compounds are known to undergo useful electron transfer and energy transfer reactions. This work attempts to elucidate the mechanism of the quenching of *CrL{sub 3}{sup 3+} (where L = 2,2{prime}-bipyridine, 4,4{prime}-dimethyl-2,2{prime}-bipyridine, 1,10-phenanthroline, 5-chloro-1,10-phenanthroline, 5-methyl-1,10-phenanthroline) by oxalate ions in neutral pH. Evidence suggests an ion-pairing pre-equilibrium followed by rate limiting electron transfer to produce CrL{sub 3}{sup 2+} and CO{sub 2}{sup {minus}} can then react with ground state chromium(III) species to produce another mole of the reduced product or it can produce a secondary transient as in the case of phenanthroline and substituted phenanthroline complexes. The secondary transient reacts to produce CrL{sub 3}{sup 2+} in a subsequent reaction. 85 refs., 24 figs., 7 tabs.

  11. Electron-impact excitation collision strengths and theoretical line intensities for transitions in S III

    SciTech Connect

    Grieve, M. F. R.; Ramsbottom, C. A.; Hudson, C. E.; Keenan, F. P.

    2014-01-01

    We present Maxwellian-averaged effective collision strengths for the electron-impact excitation of S III over a wide range of electron temperatures of astrophysical importance, log T{sub e} (K) = 3.0-6.0. The calculation incorporates 53 fine-structure levels arising from the six configurations—3s {sup 2}3p {sup 2}, 3s3p {sup 3}, 3s {sup 2}3p3d, 3s {sup 2}3p4s, 3s {sup 2}3p4p, and 3s {sup 2}3p4d—giving rise to 1378 individual lines and is undertaken using the recently developed RMATRX II plus FINE95 suite of codes. A detailed comparison is made with a previous R-matrix calculation and significant differences are found for some transitions. The atomic data are subsequently incorporated into the modeling code CLOUDY to generate line intensities for a range of plasma parameters, with emphasis on allowed ultraviolet extreme-ultraviolet emission lines detected from the Io plasma torus. Electron density-sensitive line ratios are calculated with the present atomic data and compared with those from CHIANTI v7.1, as well as with Io plasma torus spectra obtained by Far-Ultraviolet Spectroscopic Explorer and Extreme-Ultraviolet Explorer. The present line intensities are found to agree well with the observational results and provide a noticeable improvement on the values predicted by CHIANTI.

  12. Band Excitation in Scanning Probe Microscopy: Recognition and Functional Imaging

    SciTech Connect

    Jesse, Stephen; Vasudevan, Dr. Rama; Collins, Liam; Strelcov, Evgheni; Okatan, Mahmut B; Belianinov, Alex; Baddorf, Arthur P; Proksch, Roger; Kalinin, Sergei V

    2014-01-01

    Field confinement at the junction between a biased scanning probe microscope s (SPM) tip and solid surface enables local probing of various bias-induced transformations such as polarization switching, ionic motion, or electrochemical reactions to name a few. The nanoscale size of the biased region is smaller or comparable to features like grain boundaries and dislocations, potentially allows for the study of kinetics and thermodynamics at the level of a single defect. In contrast to classical statistically averaged approaches, this allows one to link structure to functionality and deterministically decipher associated mesoscopic and atomistic mechanisms. Furthermore, this type of information can serve as a fingerprint of local material functionality, allowing for local recognition imaging. Here, current progress in multidimensional SPM techniques based on band-excitation time and voltage spectroscopies is illustrated, including discussions on data acquisition, dimensionality reduction, and visualization along with future challenges and opportunities for the field.

  13. Coupled cluster Green function: Model involving single and double excitations

    NASA Astrophysics Data System (ADS)

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Shelton, William A.

    2016-04-01

    In this paper, we report on the development of a parallel implementation of the coupled-cluster (CC) Green function formulation (GFCC) employing single and double excitations in the cluster operator (GFCCSD). A key aspect of this work is the determination of the frequency dependent self-energy, Σ(ω). The detailed description of the underlying algorithm is provided, including approximations used that preserve the pole structure of the full GFCCSD method, thereby reducing the computational costs while maintaining an accurate character of methodology. Furthermore, for systems with strong local correlation, our formulation reveals a diagonally dominate block structure where as the non-local correlation increases, the block size increases proportionally. To demonstrate the accuracy of our approach, several examples including calculations of ionization potentials for benchmark systems are presented and compared against experiment.

  14. Coupled cluster Green function: Model involving single and double excitations.

    PubMed

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Shelton, William A

    2016-04-14

    In this paper, we report on the development of a parallel implementation of the coupled-cluster (CC) Green function formulation (GFCC) employing single and double excitations in the cluster operator (GFCCSD). A key aspect of this work is the determination of the frequency dependent self-energy, Σ(ω). The detailed description of the underlying algorithm is provided, including approximations used that preserve the pole structure of the full GFCCSD method, thereby reducing the computational costs while maintaining an accurate character of methodology. Furthermore, for systems with strong local correlation, our formulation reveals a diagonally dominate block structure where as the non-local correlation increases, the block size increases proportionally. To demonstrate the accuracy of our approach, several examples including calculations of ionization potentials for benchmark systems are presented and compared against experiment. PMID:27083702

  15. Effective collision strengths for excitation and de-excitation of nebular [O III] optical and infrared lines with κ distributed electron energies

    NASA Astrophysics Data System (ADS)

    Storey, P. J.; Sochi, Taha

    2015-05-01

    We present effective collision strengths for electron excitation and de-excitation of the 10 forbidden transitions between the five lowest energy levels of the astronomically abundant doubly ionized oxygen ion, O2+. The raw collision strength data were obtained from an R-matrix intermediate coupling calculation using the Breit-Pauli relativistic approximation published previously by the authors. The effective collision strengths were calculated with κ-distributed electron energies and are tabulated as a function of the electron temperature and κ.

  16. Functional Assessment of Corticospinal System Excitability in Karate Athletes

    PubMed Central

    Moscatelli, Fiorenzo; Messina, Giovanni; Valenzano, Anna; Monda, Vincenzo; Viggiano, Andrea; Messina, Antonietta; Petito, Annamaria; Triggiani, Antonio Ivano; Ciliberti, Michela Anna Pia; Monda, Marcellino; Capranica, Laura; Cibelli, Giuseppe

    2016-01-01

    Objectives To investigate the involvement of the primary motor cortex (M1) in the coordination performance of karate athletes through transcranial magnetic stimulation (TMS). Methods Thirteen right-handed male karate athletes (25.0±5.0 years) and 13 matched non-athlete controls (26.7±6.2 years) were enrolled. A single-pulse TMS was applied using a figure-eight coil stimulator. Resting motor threshold (rMT) was determined. Surface electromyography was recorded from the first dorsal interosseous muscle. Motor evoked potential (MEP) latencies and amplitudes at rMT, 110%, and 120% of rMT were considered. Functional assessment of the coordination performance was assessed by in-phase (IP) and anti-phase (AP) homolateral hand and foot coordination tasks performed at 80, 120, and 180 bpm. Results Compared to controls, athletes showed lower rMT (p<0.01), shorter MEP latency (p<0.01) and higher MEP amplitude (p<0.01), with a significant correlation (r = 0.50, p<0.01) between rMT and MEP latency. Coordination decreased with increasing velocity, and better IP performances emerged compared to AP ones (p<0.001). In general, a high correlation between rMT and coordination tasks was found for both IP and AP conditions. Conclusion With respect to controls, karate athletes present a higher corticospinal excitability indicating the presence of an activity-dependent alteration in the balance and interactions between inhibitory and facilitatory circuits determining the final output from the M1. Furthermore, the high correlation between corticospinal excitability and coordination performance could support sport-specific neurophysiological arrangements. PMID:27218465

  17. Diverse functions and reactions of class III peroxidases.

    PubMed

    Shigeto, Jun; Tsutsumi, Yuji

    2016-03-01

    Higher plants contain plant-specific peroxidases (class III peroxidase; Prxs) that exist as large multigene families. Reverse genetic studies to characterize the function of each Prx have revealed that Prxs are involved in lignification, cell elongation, stress defense and seed germination. However, the underlying mechanisms associated with plant phenotypes following genetic engineering of Prx genes are not fully understood. This is because Prxs can function as catalytic enzymes that oxidize phenolic compounds while consuming hydrogen peroxide and/or as generators of reactive oxygen species. Moreover, biochemical efforts to characterize Prxs responsible for lignin polymerization have revealed specialized activities of Prxs. In conclusion, not only spatiotemporal regulation of gene expression and protein distribution, but also differentiated oxidation properties of each Prx define the function of this class of peroxidases. PMID:26542837

  18. Current management of functional dyspepsia: impact of Rome III subdivision

    PubMed Central

    Karamanolis, Georgios P.; Tack, Jan

    2012-01-01

    Functional dyspepsia (FD) is a highly prevalent disease characterized by symptoms originating from the gastroduodenal region in the absence of underlying organic disease. The Rome III consensus made a distinction between meal-induced and meal-unrelated symptoms and proposed subdivision of FD into postprandial distress syndrome and epigastric pain syndrome. The applicability of this subdivision and the impact on management are areas of active research. So far, empirical approaches are still employed for the treatment of FD, although various therapeutic modalities for FD have been explored; acid-suppressive, prokinetic, and fundic relaxant drugs, antidepressants and psychological therapies. FD remains a challenge and presents unmet clinical needs. PMID:24714074

  19. Excitation energies of molecules within time-independent density functional theory

    SciTech Connect

    Hemanadhan, M. Harbola, Manoj K.

    2014-04-24

    Recently proposed exchange energy functional for excited-states is tested for obtaining excitation energies of diatomic molecules. The functional is the ground-state counterpart of the local-density approximation, the modified local spin density (MLSD). The MLSD functional is tested for the N{sub 2} and CO diatomic molecules. The excitation energy obtained with the MLSD functional for the N{sub 2} molecule is in close vicinity to that obtained from the exact exchange orbital functional, Krieger, Li and Iafrate (KLI). For the CO molecule, the departure in excitation energy is observed and is due to the overcorrection of self-interaction.

  20. Some light-ion excitation-function measurements on titanium, yttrium, and europium, and associated results

    SciTech Connect

    West, H.I. Jr.; Lanier, R.G.; Mustafa, M.G.; Nuckolls, R.M.; Nagle, R.J.; O`Brien, H.; Frehaut, J.; Adam, A.; Philis, C.

    1993-11-01

    This report discusses: Fabrication of Plastic-Matrix-Encapsulated Accelerator Targets and Their Use in Measuring Nuclear Excitation Functions; Correcting Excitation Function Data in the Low Energy Region for Finite Thickness of the Target Foils, Including Effects of Straggling; Excitation Functions for the Nuclear Reactions on Titanium Leading to the Production {sup 48}V, {sup 44}Sc and {sup 47}Sc by Proton, Deuteron and Triton Irradiations at 0--35 MeV; Some Excitation Functions of Proton and Deuteron Induced Reactions on {sup 89}Y; Measurements of the Excitation Functions of the Isobaric Chain {sup 87}Y, {sup 87}Y{sup m}, {sup 87}Y{sup g} and {sup 87}Sr{sup m}; Levels in {sup 87}Y Observed in the Decay of {sup 87}Zr; and Nuclear Reaction Excitation Functions from the Irradiation of {sup 151,153}Eu with Protons And deuterons up to 35 MeV.

  1. Excited-state properties of a triply ortho-metalated iridium(III) complex

    SciTech Connect

    King, K.A.; Spellane, P.J.; Watts, R.J.

    1985-03-06

    The characterization of the ground and luminescent excited states of a triply ortho-metalated complex of ppy, fac-Ir(ppy)/sub 3/ (ppy = 2-phenylpyridine) is effected. This complex, which is the first triply ortho-metalated ppy species to be characterized, is one of the strongest transition-metal photoreductants thus far reported. 20 references, 2 figures.

  2. Excitation Control: Balancing PSD-95 Function at the Synapse

    PubMed Central

    Keith, Dove; El-Husseini, Alaa

    2008-01-01

    Excitability of individual neurons dictates the overall excitation in specific brain circuits. This process is thought to be regulated by molecules that regulate synapse number, morphology and strength. Neuronal excitation is also influenced by the amounts of neurotransmitter receptors and signaling molecules retained at particular synaptic sites. Recent studies revealed a key role for PSD-95, a scaffolding molecule enriched at glutamatergic synapses, in modulation of clustering of several neurotransmitter receptors, adhesion molecules, ion channels, cytoskeletal elements and signaling molecules at postsynaptic sites. In this review we will highlight mechanisms that control targeting of PSD-95 at the synapse, and discuss how this molecule influences the retention and clustering of diverse synaptic proteins to regulate synaptic structure and strength. We will also discuss how PSD-95 may maintain a balance between excitation and inhibition in the brain and how alterations in this balance may contribute to neuropsychiatric disorders. PMID:18946537

  3. Structural and photophysical studies on gallium(III) 8-hydroxyquinoline-5-sulfonates. Does excited state decay involve ligand photolabilisation?

    PubMed

    Ramos, M Luísa; de Sousa, Andreia R E; Justino, Licínia L G; Fonseca, Sofia M; Geraldes, Carlos F G C; Burrows, Hugh D

    2013-03-14

    Multinuclear ((1)H, (13)C and (71)Ga) magnetic resonance spectroscopy (1D and 2D), DFT calculations and luminescence techniques have been used to study 8-hydroxyquinoline-5-sulfonate (8-HQS) and its complexes with Ga(III) in aqueous solutions. The study combines the high sensitivity of luminescence techniques and the selectivity of multinuclear NMR spectroscopy with the structural details accessible through DFT calculations, and aims to obtain a complete understanding of the complexation between the Ga(3+) ion and 8-HQS, and how this influences the luminescence behaviour. A full speciation study has been performed on this system and three complexes detected, with (metal : ligand) 1 : 1, 1 : 2 and 1 : 3 stoichiometries, the results being consistent with those previously found for the system Al(III)-8-HQS. Complexation in these systems is relevant to their potential biomedical, sensing and optoelectronic applications. On binding to Ga(III), a marked increase is seen in the intensity of the 8-HQS fluorescence band, which is accompanied by changes in the absorption spectra. These support the use of 8-HQS as a sensitive fluorescent sensor to detect Ga(3+) metal ions in surface waters, biological fluids, etc., and its metal complexes as an emitting or charge transport layer in light emitting devices. However, the fluorescence quantum yield of the Ga(III)-8-HQS 1 : 3 complex is about 35% of that of the corresponding system with Al(III). Although this may be due in part to a heavy atom effect favouring S(1)→ T(1) intersystem crossing with Ga(3+), this does not agree with transient absorption measurements on the triplet state yield, which is lower with the Ga(III) system than with Al(III). Instead, it is suggested that photolabilisation of ligand exchange plays a major role in nonradiative decay of the excited state and that this is more efficient with the Ga(3+) complex. Based on these results, suggestions are made of ways of enhancing fluorescence

  4. Is There a Linear Building Transfer Function for Small Excitation?

    NASA Astrophysics Data System (ADS)

    Clinton, J. F.; Heaton, T. H.

    2003-12-01

    In the absence of actual building accelerometer data, the linear response of a structure to strong ground motion is estimated by the convolution of the dynamic response of the structure with an input ground motion. The input motion is usually provided by a local `reference' station record. In this study, we look at whether actual recorded ground motion at two instrumented buildings with well studied dynamic properties can be satisfactorily modeled using a local ground station. All stations record continuous 24-bit data streams on the CISN network, so analysis of a variety of weak earthquake motions, as well as ambient noise, is possible. Our buildings are the 9-story reinforced concrete Millikan Library (CISN Station MIK) and the 3-story braced steel frame Broad Center (CBC), both on the Caltech Campus. Motions recorded on their upper floors are compared with motions from ground stations located in the basement of a lightweight wood-frame house (GSA), and in a subsurface vault (CRP). All stations are within 200m of each other. Recent work using the new continuous datastream indicates that the natural frequencies of these structures can vary by up to 5% during normal ambient conditions, due to such factors as changing building usage, diurnal temperature variation, and wind/rainfall events. These shifts can be sudden, and models of building motions are sensitive to these previously un-documented changes. Further, during stronger motions, such as forced vibration testing, and minor earthquake shaking, natural frequencies are shown to drop by up to 10% (2003 M5.4 Big Bear Earthquake, Δ = 119km), with near-instantaneous recovery once the excitation is over. Moderate earthquakes can temporarily reduce frequencies by up to 30% with no apparent structural damage (1971 M6.6 San Fernando Earthquake, Δ = 31km). Post-event permanent reductions of about 10% have been observed. The ability to monitor these evolving dynamic characteristics makes a re-evaluation of the

  5. Microwave Spectra of Furazan. III. Rotation Spectra of Vibrationally Excited States

    NASA Astrophysics Data System (ADS)

    Stiefvater, Otto L.

    1990-10-01

    The pure rotational spectra of molecules in 21 vibrationally excited states of the heterocyclic compound furazan (C2H2N2O) have been detected and studied by DRM microwave spectroscopy. Rotational parameters are reported for the 12 fundamental levels below 1500 cm-1 , and the contri-butions from 10 vibrational modes to the effective rotational constants and to the inertia defect of furazan are calculated.

  6. The Structure and Function of Type III Secretion Systems

    PubMed Central

    Notti, Ryan Q.; Stebbins, C. Erec

    2015-01-01

    ARTICLE SUMMARY Type III secretion systems (T3SS) afford gram-negative bacteria a most intimate means of altering the biology of their eukaryotic hosts — the direct delivery of effector proteins from the bacterial cytoplasm to that of the eukaryote. This incredible biophysical feat is accomplished by nanosyringe “injectisomes,” which form a conduit across the three plasma membranes, peptidoglycan layer and extracellular space that form a barrier to the direct delivery of proteins from bacterium to host. The focus of this chapter is T3SS function at the structural level; we will summarize the core findings that have shaped our understanding of the structure and function of these systems and highlight recent developments in the field. In turn, we describe the T3SS secretory apparatus, consider its engagement with secretion substrates, and discuss the post-translational regulation of secretory function. Lastly, we close with a discussion of the future prospects for the interrogation of structure-function relationships in the T3SS. PMID:26999392

  7. Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies

    NASA Astrophysics Data System (ADS)

    Maier, Toni M.; Bahmann, Hilke; Arbuznikov, Alexei V.; Kaupp, Martin

    2016-02-01

    The first systematic evaluation of local hybrid functionals for the calculation of electronic excitation energies within linear-response time-dependent density functional theory (TDDFT) is reported. Using our recent efficient semi-numerical TDDFT implementation [T. M. Maier et al., J. Chem. Theory Comput. 11, 4226 (2015)], four simple, thermochemically optimized one-parameter local hybrid functionals based on local spin-density exchange are evaluated against a database of singlet and triplet valence excitations of organic molecules, and against a mixed database including also Rydberg, intramolecular charge-transfer (CT) and core excitations. The four local hybrids exhibit comparable performance to standard global or range-separated hybrid functionals for common singlet valence excitations, but several local hybrids outperform all other functionals tested for the triplet excitations of the first test set, as well as for relative energies of excited states. Evaluation for the combined second test set shows that local hybrids can also provide excellent Rydberg and core excitations, in the latter case rivaling specialized functionals optimized specifically for such excitations. This good performance of local hybrids for different excitation types could be traced to relatively large exact-exchange (EXX) admixtures in a spatial region intermediate between valence and asymptotics, as well as close to the nucleus, and lower EXX admixtures in the valence region. In contrast, the tested local hybrids cannot compete with the best range-separated hybrids for intra- and intermolecular CT excitation energies. Possible directions for improvement in the latter category are discussed. As the used efficient TDDFT implementation requires essentially the same computational effort for global and local hybrids, applications of local hybrid functionals to excited-state problems appear promising in a wide range of fields. Influences of current-density dependence of local kinetic

  8. Dissociative excitation of the N(+)(5S) state by electron impact on N2 - Excitation function and quenching

    NASA Technical Reports Server (NTRS)

    Erdman, P. W.; Zipf, E. C.

    1986-01-01

    Metastable N(+)(5S) ions were produced in the laboratory by dissociative excitation of N2 with energetic electrons. The resulting radiative decay of the N(+)(5S) state was observed with sufficient resolution to completely resolve the doublet from the nearby N2 molecular radiation. The excitation function was measured from threshold to 500 eV. The cross section peaks at a high electron energy and also exhibits a high threshold energy both of which are typical of dissociative excitation-ionization processes. This finding complicates the explanation of electron impact on N2 as the mechanism for the source of the 2145 A 'auroral mystery feature' by further increasing the required peak cross section. It is suggested that the apparent N(+)(5S) quenching in auroras may be an artifact due to the softening of the electron energy spectrum in the auroral E region.

  9. Characterization of a potentially axially symmetric europium(III) complex of a tetraacetate,tetraaza, macrocyclic ligand by luminescence excitation, emission and lifetime spectroscopy

    NASA Astrophysics Data System (ADS)

    Albin, Michael; de, William; Horrocks, W., Jr.; Liotta, Frank J.

    1982-01-01

    The Eu(III) complex of the octadentate macrocyclic ligand, 1,4,7,10-tetraazacyclododecane-N,N',N'',N''' -tetraacetate, DOTA, has been examined by luminescence excitation, emission, and lifetime spectroscopy using pulsed dye laser techniques. The results confirm the expected axially symmetric nature of the major component in solution and reveal that 1.2 ± 0.4 water molecules arc coordinatcd to the Eu(III) ion in the complex.

  10. Excited-state properties and physiological functions of biological polyenes: the triplet-excited region of retinoids and carotenoids

    NASA Astrophysics Data System (ADS)

    Koyama, Y.; Mukai, Yumiko; Kuki, Michitaka

    1993-06-01

    Both experimental and theoretical results which indicate the presence of the triplet-excited region in retinoids and carotenoids are reviewed. The triplet- excited region is defined as a region where changes in the bond order take place, upon triplet excitation, toward its inversion, i.e., a double bond becomes more signal bond-like and a single bond becomes more double bond-like. (1) It has a span of approximately six conjugated double bonds, (2) it is localized in the central part of a conjugated chain, and (3) it triggers `cis' to `trans' isomerization in the T1 state. The experimental and theoretical results include: (1) the T1 Raman spectra of all-trans-retinal and its homologues; (2) the T1-state isomerization of isomeric retinal; (3) the T1-state isomerization of isomeric (beta) -carotene; (4) the PPP-SD-CI calculations of the bond orders of the carbon-carbon bonds in a set of model polyenes; and (5) the normal-coordinate analysis of the T1 Raman lines of undeuterated and deuterated all-trans-retinal. Finally, (6) the biological implication of 'the triplet-excited region' is discussed in relation to the photo-protective function of a 15-cis carotenoid bound to the bacterial photoreaction center.

  11. Energy levels, radiative rates and electron impact excitation rates for transitions in C III

    NASA Astrophysics Data System (ADS)

    Aggarwal, Kanti M.; Keenan, Francis P.

    2015-06-01

    We report energy levels, radiative rates (A-values) and lifetimes for the astrophysically important Be-like ion C III. For the calculations, 166 levels belonging to the n ≤ 5 configurations are considered and the GRASP (General-purpose Relativistic Atomic Structure Package) is adopted. Einstein A-coefficients are provided for all E1, E2, M1 and M2 transitions, while lifetimes are compared with available measurements as well as theoretical results, and no large discrepancies noted. Our energy levels are assessed to be accurate to better than 1 per cent for a majority of levels, and A-values to better than 20 per cent for most transitions. Collision strengths are also calculated, for which the Dirac Atomic R-matrix Code (DARC) is used. A wide energy range, up to 21 Ryd, is considered and resonances resolved in a fine energy mesh in the thresholds region. The collision strengths are subsequently averaged over a Maxwellian velocity distribution to determine effective collision strengths up to a temperature of 8.0 × 105 K, sufficient for most astrophysical applications. Our data are compared with the recent R-matrix calculations of Fernández-Menchero et al., and significant differences (up to over an order of magnitude) are noted for several transitions over the complete temperature range of the results.

  12. Dimensionality of electronic excitations in organic semiconductors: A dielectric function approach

    NASA Astrophysics Data System (ADS)

    Campoy-Quiles, Mariano; Nelson, Jenny; Bradley, Donal D. C.; Etchegoin, Pablo G.

    2007-12-01

    We present a detailed investigation on the effective dimensionality (associated with the degree of delocalization) of electronic excitations in thin organic films using the dielectric function as obtained from ellipsometry. To this end, we study first the best analytical representation of the optical dielectric function of these materials and compare different approaches found in the literature: (i) the harmonic oscillator approximation, (ii) the standard critical-point model (SCP), (iii) the model dielectric function (MDF), and (iv) the Forouhi-Bloomer model. We use these models to analyze variable angle spectroscopic ellipsometry raw data for a thin poly(9,9-dioctylfluorene) (PFO) film deposited on quartz (taken as an archetypal sample). The superiority of the SCP model for PFO films and a wide range of other spin-coated conjugated polymers (and guest-molecules in polymers) is demonstrated. Moreover, we show how the SCP model can be used to gain physical information on the microscopic structure. As an example, we show that the delocalization of excitons decreases for nonconjugated polymers, such as polymethylmethacrylate and polyimide, while the conjugation length and exciton delocalization are, respectively, enhanced in cases where a planar conformation (e.g., β phase of PFO) or a high degree of crystallinity [e.g., poly(3-hexylthiophene)] is achieved. As an additional example, we employ the SCP excitonic model to investigate the temperature dependence of the dielectric function of crystalline and glassy PFO films. We propose that the SCP excitonic model should be adopted as the standard choice to model the optical properties of polymer thin films from ellipsometry data.

  13. Functional Activation of the Flagellar Type III Secretion Export Apparatus

    PubMed Central

    Phillips, Andrew M.; Calvo, Rebecca A.; Kearns, Daniel B.

    2015-01-01

    Flagella are assembled sequentially from the inside-out with morphogenetic checkpoints that enforce the temporal order of subunit addition. Here we show that flagellar basal bodies fail to proceed to hook assembly at high frequency in the absence of the monotopic protein SwrB of Bacillus subtilis. Genetic suppressor analysis indicates that SwrB activates the flagellar type III secretion export apparatus by the membrane protein FliP. Furthermore, mutants defective in the flagellar C-ring phenocopy the absence of SwrB for reduced hook frequency and C-ring defects may be bypassed either by SwrB overexpression or by a gain-of-function allele in the polymerization domain of FliG. We conclude that SwrB enhances the probability that the flagellar basal body adopts a conformation proficient for secretion to ensure that rod and hook subunits are not secreted in the absence of a suitable platform on which to polymerize. PMID:26244495

  14. Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.

    PubMed

    Kowalczyk, Tim; Le, Khoa; Irle, Stephan

    2016-01-12

    We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces. PMID:26587877

  15. Functional patterned multiphoton excitation deep inside scattering tissue

    NASA Astrophysics Data System (ADS)

    Papagiakoumou, Eirini; Bègue, Aurélien; Leshem, Ben; Schwartz, Osip; Stell, Brandon M.; Bradley, Jonathan; Oron, Dan; Emiliani, Valentina

    2013-04-01

    Stochastic distortion of light beams in scattering samples makes in-depth photoexcitation in brain tissue a major challenge. A common solution for overcoming scattering involves adaptive pre-compensation of the unknown distortion. However, this requires long iterative searches for sample-specific optimized corrections, which is a problem when applied to optical neurostimulation where typical timescales in the system are in the millisecond range. Thus, photoexcitation in scattering media that is independent of the properties of a specific sample would be an ideal solution. Here, we show that temporally focused two-photon excitation with generalized phase contrast enables photoexcitation of arbitrary spatial patterns within turbid tissues with remarkable robustness to scattering. We demonstrate three-dimensional confinement of tailored photoexcitation patterns >200 µm in depth, both in numerical simulations and through brain slices combined with patch-clamp recording of photoactivated channelrhodopsin-2.

  16. Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory

    PubMed Central

    Zhang, Yu; Biggs, Jason D.; Healion, Daniel; Govind, Niranjan; Mukamel, Shaul

    2012-01-01

    We report simulations of X-ray absorption near edge structure (XANES), resonant inelastic X-ray scattering (RIXS) and 1D stimulated X-ray Raman spectroscopy (SXRS) signals of cysteine at the oxygen, nitrogen, and sulfur K and \\documentclass[12pt]{minimal}\\begin{document}$\\textrm {L}_{2,3}$\\end{document}L2,3 edges. Comparison of the simulated XANES signals with experiment shows that the restricted window time-dependent density functional theory is more accurate and computationally less expensive than the static exchange method. Simulated RIXS and 1D SXRS signals give some insights into the correlation of different excitations in the molecule. PMID:23181305

  17. Core and Valence Excitations in Resonant X-ray Spectroscopy using Restricted Excitation Window Time-dependent Density Functional Theory

    SciTech Connect

    Zhang, Yu; Biggs, Jason D.; Healion, Daniel; Govind, Niranjan; Mukamel, Shaul

    2012-11-21

    We report simulations of X-ray absorption near edge structure (XANES), resonant inelastic X-ray scattering (RIXS) and 1D stimulated X-ray Raman spectroscopy (SXRS) signals of cysteine at the oxygen, nitrogen and sulfur K and L2,3 edges. The simulated XANES signals from the restricted window time-dependent density functional theory (REW-TDDFT) and the static exchange (STEX) method are compared with experiments, showing that REW-TDDFT is more accurate and computationally less expensive than STEX. Simulated RIXS and 1D SXRS signals from REW-TDDFT give some insights on the correlation of different excitations in the molecule.

  18. Comparison of the hydrological excitation functions HAM of polar motion for the period 1980.0-2007.0

    NASA Astrophysics Data System (ADS)

    Nastula, J.; Pasnicka, M.; Kolaczek, B.

    2011-10-01

    In this study we compared contributions of polar motion excitation determined from hydrological models and harmonic coefficients of the Earth gravity field obtained from Gravity Recovery and Climate Experiment (GRACE). Hydrological excitation function (hydrological angular momentum - HAM) has been estimated from models of global hydrology, based on the observed distribution of surface water, snow, ice and soil moisture. All of them were compared with observed Geodetic Angular Momentum (GAM), excitations of polar motion. The spectra of these excitation functions of polar motion and residual geodetic excitation function G-A-O obtained from GAM by elimination of atmospheric and oceanic excitation functions were computed too. Phasor diagrams of the seasonal components of the polar motion excitation functions of all HAM excitation functions as well as of two GRACE solutions: CSR, CNES were determined and discussed.

  19. Nonlinear frequency response of parametrically excited functionally graded Timoshenko beams with a crack

    NASA Astrophysics Data System (ADS)

    Yang, J.; Yan, T.

    2010-06-01

    This paper investigates the nonlinear dynamic frequency response of a Timoshenko beam made of functionally graded materials (FGMs) with an open edge crack. The beam is clamped and subjected to an axial parametric excitation consisting of a static compressive force and a harmonic excitation force. Theoretical formulations are based on Timoshenko shear deformable beam theory, von Karman type geometric nonlinearity and rotational spring model. Hamilton's principle is used to derive the nonlinear partial differential equations which are transformed into nonlinear ordinary differential equation by using the Least Squares method and Galerkin technique. The nonlinear natural frequencies and excitation frequency-amplitude response curves are obtained by employing Runge-Kutta method and multiple scale method, respectively. A parametric study is conducted to study the effects of material property distribution, crack depth, crack location, excitation frequency, and slenderness ratio on the nonlinear dynamic characteristics of parametrically excited, cracked FGM Timoshenko beams.

  20. 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.

  1. Relativistic Energy Density Functionals: Exotic modes of excitation

    SciTech Connect

    Vretenar, D.; Paar, N.; Marketin, T.

    2008-11-11

    The framework of relativistic energy density functionals has been applied to the description of a variety of nuclear structure phenomena, not only in spherical and deformed nuclei along the valley of {beta}-stability, but also in exotic systems with extreme isospin values and close to the particle drip-lines. Dynamical aspects of exotic nuclear structure have been investigated with the relativistic quasiparticle random-phase approximation. We present results for the evolution of low-lying dipole (pygmy) strength in neutron-rich nuclei, and charged-current neutrino-nucleus cross sections.

  2. N-butylamine functionalized graphene oxide for detection of iron(III) by photoluminescence quenching.

    PubMed

    Gholami, Javad; Manteghian, Mehrdad; Badiei, Alireza; Ueda, Hiroshi; Javanbakht, Mehran

    2016-02-01

    An N-butylamine functionalized graphene oxide nanolayer was synthesized and characterized by ultraviolet (UV)-visible spectrometry, Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, and transmission electron microscopy. Detection of iron(III) based on photoluminescence spectroscopy was investigated. The N-butylamine functionalized graphene oxide was shown to specifically interact with iron (III), compared with other cationic trace elements including potassium (I), sodium (I), calcium (II), chromium (III), zinc (II), cobalt (II), copper (II), magnesium (II), manganese (II), and molybdenum (VI). The quenching effect of iron (III) on the luminescence emission of N-butylamine functionalized graphene oxide layer was used to detect iron (III). The limit of detection (2.8 × 10(-6)  M) and limit of quantitation (2.9 × 10(-5)  M) were obtained under optimal conditions. PMID:26016610

  3. Assembly and function of type III secretory systems.

    PubMed

    Cornelis, G R; Van Gijsegem, F

    2000-01-01

    Type III secretion systems allow Yersinia spp., Salmonella spp., Shigella spp., Bordetella spp., and Pseudomonas aeruginosa and enteropathogenic Escherichia coli adhering at the surface of a eukaryotic cell to inject bacterial proteins across the two bacterial membranes and the eukaryotic cell membrane to destroy or subvert the target cell. These systems consist of a secretion apparatus, made of approximately 25 proteins, and an array of proteins released by this apparatus. Some of these released proteins are "effectors," which are delivered into the cytosol of the target cell, whereas the others are "translocators," which help the effectors to cross the membrane of the eukaryotic cell. Most of the effectors act on the cytoskeleton or on intracellular-signaling cascades. A protein injected by the enteropathogenic E. coli serves as a membrane receptor for the docking of the bacterium itself at the surface of the cell. Type III secretion systems also occur in plant pathogens where they are involved both in causing disease in susceptible hosts and in eliciting the so-called hypersensitive response in resistant or nonhost plants. They consist of 15-20 Hrp proteins building a secretion apparatus and two groups of effectors: harpins and avirulence proteins. Harpins are presumably secreted in the extracellular compartment, whereas avirulence proteins are thought to be targeted into plant cells. Although a coherent picture is clearly emerging, basic questions remain to be answered. In particular, little is known about how the type III apparatus fits together to deliver proteins in animal cells. It is even more mysterious for plant cells where a thick wall has to be crossed. In spite of these haunting questions, type III secretion appears as a fascinating trans-kingdom communication device. PMID:11018143

  4. Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters

    NASA Astrophysics Data System (ADS)

    Mewes, Stefanie A.; Plasser, Felix; Dreuw, Andreas

    2015-11-01

    Excited-state descriptors based on the one-particle transition density matrix referring to the exciton picture have been implemented for time-dependent density functional theory. State characters such as local, extended ππ∗, Rydberg, or charge transfer can be intuitively classified by simple comparison of these descriptors. Strong effects of the choice of the exchange-correlation kernel on the physical nature of excited states can be found and decomposed in detail leading to a new perspective on functional performance and the design of new functionals.

  5. Global excitation of wave phenomena in a dissipative multiconstituent medium. III - Response characteristics for different sources in the earth's thermosphere

    NASA Technical Reports Server (NTRS)

    Mayr, H. G.; Harris, I.; Varosi, F.; Herrero, F. A.

    1987-01-01

    A linear trasnfer function model of the earth's thermosphere which includes the electric field momentum source is used to study the differences in the response characteristics for Joule heating and momentum coupling in the thermosphere. It is found that, for Joule/particle heating, the temperature and density perturbations contain a relatively large trapped component which has the property of a low-pass filter, with slow decay after the source is turned off. The decay time is sensitive to the altitude of energy deposition and is significantly reduced as the source peak moves from 125 to 150 km. For electric field momentum coupling, the trapped components in the temperature and density perturbations are relatively small. In the curl field of the velocity, however, the trapped component dominates, but compared with the temperature and density its decay time is much shorter. Outside the source region the form of excitation is of secondary importance for the generation of the various propagating gravity wave modes.

  6. Gravimetric excitation function of polar motion from the GRACE RL05 solution

    NASA Astrophysics Data System (ADS)

    Nastula, Y.

    2014-12-01

    Impact of land hydrosphere on polar motion excitation is still not as well known as the impact of the angular momentum of the atmosphere and ocean. Satellite mission Gravity Recovery and Climate Experiment (GRACE) from 2002 provides additional information about mass distribution of the land hydrosphere. However, despite the use of similar computational procedures, the differences between GRACE data series made available by the various centers of computations are still considerable. In the paper we compare three series of gravimetric excitation functions of polar motion determined from Rl05 GRACE solution from the Center for Space Research (CSR), the Jet Propulsion Laboratory (JPL) and the GeoForschungsZentrum (GFZ). These data are used to determine the gravimetric polar motion excitation function. Gravimetric signal is compared also with the geodetic residuals computed by subtracting atmospheric and oceanic signals from geodetic excitation functions of polar motion. Gravimetric excitation functions obtained on the basis of JPL data differ significantly from the geodetic residuals while and the series obtained from CSR and GFZ are more compatible.

  7. Thick-target transmission method for excitation functions of interaction cross sections

    NASA Astrophysics Data System (ADS)

    Aikawa, M.; Ebata, S.; Imai, S.

    2016-09-01

    We propose a method, called as thick-target transmission (T3) method, to obtain an excitation function of interaction cross sections. In an ordinal experiment to measure the excitation function of interaction cross sections by the transmission method, we need to change the beam energy for each cross section. In the T3 method, the excitation function is derived from the beam attenuations measured at the targets of different thicknesses without changing the beam energy. The advantage of the T3 method is the simplicity and availability for radioactive beams. To confirm the availability, we perform a simulation for the 12C + 27Al system with the PHITS code instead of actual experiments. Our results have large uncertainties but well reproduce the tendency of the experimental data.

  8. Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms.

    PubMed

    Faber, C; Boulanger, P; Attaccalite, C; Duchemin, I; Blase, X

    2014-03-13

    Many-body Green's function perturbation theories, such as the GW and Bethe-Salpeter formalisms, are starting to be routinely applied to study charged and neutral electronic excitations in molecular organic systems relevant to applications in photovoltaics, photochemistry or biology. In parallel, density functional theory and its time-dependent extensions significantly progressed along the line of range-separated hybrid functionals within the generalized Kohn-Sham formalism designed to provide correct excitation energies. We give an overview and compare these approaches with examples drawn from the study of gas phase organic systems such as fullerenes, porphyrins, bacteriochlorophylls or nucleobases molecules. The perspectives and challenges that many-body perturbation theory is facing, such as the role of self-consistency, the calculation of forces and potential energy surfaces in the excited states, or the development of embedding techniques specific to the GW and Bethe-Salpeter equation formalisms, are outlined. PMID:24516185

  9. Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

    SciTech Connect

    Kowalczyk, T.; Yost, S. R.; Van Voorhis, T.

    2010-01-01

    This paper assesses the accuracy of the ΔSCF method for computing low-lying HOMO→LUMO transitions in organic dye molecules. For a test set of vertical excitation energies of 16 chromophores, surprisingly similar accuracy is observed for time-dependent density functional theory and for ΔSCF density functional theory. In light of this performance, we reconsider the ad hoc ΔSCF prescription and demonstrate that it formally obtains the exact stationary density within the adiabatic approximation, partially justifying its use. The relative merits and future prospects of ΔSCF for simulating individual excited states are discussed.

  10. Disagreement between capture probabilities extracted from capture and quasi-elastic backscattering excitation functions

    NASA Astrophysics Data System (ADS)

    Sargsyan, V. V.; Adamian, G. G.; Antonenko, N. V.; Gomes, R. P. S.

    2014-12-01

    Experimental quasi-elastic backscattering and capture (fusion) excitation functions are usually used to extract the s -wave capture probabilities for the heavy-ion reactions. We investigated the 16O + 120Sn , 144Sm , 208Pb systems at energies near and below the corresponding interaction barriers and concluded that the probabilities extracted from quasi-elastic data are much larger than the ones extracted from fusion excitation functions at sub and deep-sub barrier energies. This seems to be a reasonable explanation for the known disagreement observed in the literature for the nuclear potential diffuseness derived from both methods.

  11. Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules.

    PubMed

    Hubert, Mickaël; Hedegård, Erik D; Jensen, Hans Jørgen Aa

    2016-05-10

    Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although various Kohn-Sham density-functional methods (KS-DFT) fulfill this aim in some cases, they become inadequate when the molecule has near-degeneracies and/or low-lying double-excited states. To address these issues we have recently proposed multiconfiguration short-range density-functional theory-MC-srDFT-as a new tool in the toolbox. While initial applications for systems with multireference character and double excitations have been promising, it is nevertheless important that the accuracy of MC-srDFT is at least comparable to the best KS-DFT methods also for organic molecules that are typically of single-reference character. In this paper we therefore systematically investigate the performance of MC-srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2, NEVPT2, and the coupled cluster based CC2 and CC3. PMID:27058733

  12. Quantification of functional abilities in Rett syndrome: a comparison between stages III and IV

    PubMed Central

    Monteiro, Carlos BM; Savelsbergh, Geert JP; Smorenburg, Ana RP; Graciani, Zodja; Torriani-Pasin, Camila; de Abreu, Luiz Carlos; Valenti, Vitor E; Kok, Fernando

    2014-01-01

    We aimed to evaluate the functional abilities of persons with Rett syndrome (RTT) in stages III and IV. The group consisted of 60 females who had been diagnosed with RTT: 38 in stage III, mean age (years) of 9.14, with a standard deviation of 5.84 (minimum 2.2/maximum 26.4); and 22 in stage IV, mean age of 12.45, with a standard deviation of 6.17 (minimum 5.3/maximum 26.9). The evaluation was made using the Pediatric Evaluation of Disability Inventory, which has 197 items in the areas of self-care, mobility, and social function. The results showed that in the area of self-care, stage III and stage IV RTT persons had a level of 24.12 and 18.36 (P=0.002), respectively. In the area of mobility, stage III had 37.22 and stage IV had 14.64 (P<0.001), while in the area of social function, stage III had 17.72 and stage IV had 12.14 (P=0.016). In conclusion, although persons with stage III RTT have better functional abilities when compared with stage IV, the areas of mobility, self-care, and social function are quite affected, which shows a great functional dependency and need for help in basic activities of daily life. PMID:25061307

  13. Analysis of Real Ship Rolling Dynamics under Wave Excitement Force Composed of Sums of Cosine Functions

    SciTech Connect

    Zhang, Y. S.; Cai, F.; Xu, W. M.

    2011-09-28

    The ship motion equation with a cosine wave excitement force describes the slip moments in regular waves. A new kind of wave excitement force model, with the form as sums of cosine functions was proposed to describe ship rolling in irregular waves. Ship rolling time series were obtained by solving the ship motion equation with the fourth-order-Runger-Kutta method. These rolling time series were synthetically analyzed with methods of phase-space track, power spectrum, primary component analysis, and the largest Lyapunove exponent. Simulation results show that ship rolling presents some chaotic characteristic when the wave excitement force was applied by sums of cosine functions. The result well explains the course of ship rolling's chaotic mechanism and is useful for ship hydrodynamic study.

  14. Excitation functions for actinides produced in the interactions of sup 31 P with sup 248 Cm

    SciTech Connect

    Leyba, J.D.; Henderson, R.A.; Hall, H.L.; Czerwinski, K.R.; Kadkhodayan, B.A.; Kreek, S.A.; Brady, E.K.; Gregorich, K.E.; Lee, D.M.; Nurmia, M.J.; Hoffman, D.C. Nuclear Science Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California )

    1991-11-01

    Excitation functions have been measured for the production of various isotopes of Bk, Cf, Es, and Fm from the interactions of 174- and 239-MeV {sup 31}P projectiles with {sup 248}Cm. The isotopic distributions were symmetric and displayed full widths at half maximum of 2.5, 2.5, and 2.25 mass units for Bk, Cf, and Fm, respectively. The maxima of the isotopic distributions occur for those reaction channels which involve the exchange of the fewest number of nucleons between the target and projectile for which the calculated excitation energy is a positive quantity. The maxima of the excitation functions occur at those projectile energies which are consistent with the calculated reaction barriers based upon a binary reaction mechanism. The effects of the odd proton in the {sup 31}P projectile on the final isotopic distributions are discussed.

  15. Intrinsic acidity of aluminum, chromium (III) and iron (III) μ 3-hydroxo functional groups from ab initio electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Rustad, James R.; Dixon, David A.; Felmy, Andrew R.

    2000-05-01

    Density functional calculations are performed on M 3(OH) 7(H 2O) 62+ and M 3O(OH) 6(H 2O) 6+ clusters for MAl, Cr(III), and Fe(III), allowing determination of the relative acidities of the μ 3-hydroxo and aquo functional groups. Contrary to previous predictions and rationalizations, Fe 3OH and Al 3OH groups have nearly the same intrinsic acidity, while Cr 3OH groups are significantly more acidic. The gas-phase acidity of the Fe 3OH site is in good agreement with the value predicted by the molecular mechanics model previously used to estimate the relative acidities of surface sites on iron oxides. [ J. R. Rustad et al. (1996)Geochim. Cosmochim. Acta 60, 1563]. Acidities of aquo functional groups were also computed for Al and Cr. The AlOH 2 site is more acidic than the Al 3OH site, whereas the Cr 3OH site is more acidic than the CrOH 2 site. These findings predict that the surface charging behavior of chromium oxides/oxyhydroxides should be distinguishable from their Fe, Al counterparts. The calculations also provide insight into why the lepidocrocite/boehmite polymorph is not observed for CrOOH.

  16. Impact of Substituents on Excited-State and Photosensitizing Properties in Cationic Iridium(III) Complexes with Ligands of Coumarin 6.

    PubMed

    Takizawa, Shin-Ya; Ikuta, Naoya; Zeng, Fanyang; Komaru, Shohei; Sebata, Shinogu; Murata, Shigeru

    2016-09-01

    A series of bis-cyclometalated cationic iridium (Ir) complexes were synthesized employing two coumarin 6 ligands and a 2,2'-bipyridine (bpy) with various substituents as new sensitizers, realizing both features of strong visible-light absorption and long-lived excited state. Complexes 2-4, with electron-donating methyl and methoxy groups, absorbed visible light strongly (ε: 126 000-132 000 M(-1) cm(-1)) and exhibited room-temperature phosphorescence with remarkably long lifetimes (21-23 μs) in dichloromethane. In contrast, the excited state of prototype complex 1 without any substituents was short-lived, particularly in highly polar acetonitrile. Phosphorescence of complex 5 with the strong electron-withdrawing CF3 groups was too weak to be detected at room temperature even in less polar dichloromethane. The triplet energies of their coumarin ligand-centered ((3)LC) phosphorescent states were almost invariable, demonstrating that selective tuning of the excited-state lifetime is possible through this "simple chemical modification of the bpy ligand" (we name it the "SCMB" method). The spectroscopic and computational investigations in this study suggest that a potential source of the nonradiative deactivation is a triplet ligand-to-ligand charge-transfer state ((3)LLCT state, coumarin 6 → bpy) and lead us to conclude that the energy level of this dark (3)LLCT state, as well as its thermal population, is largely dependent on the substituents and solvent polarity. In addition, the significant difference in excited-state lifetime was reflected in the photosensitizing ability of complexes 1-5 in visible-light-driven hydrogen generation using sodium ascorbate and a cobalt(III) diglyoxime complex as an electron donor and a water-reduction catalyst, respectively. This study suggests that the SCMB method should be generally effective in controlling the excited state of other bis-cyclometalated cationic Ir(III) complexes. PMID:27548036

  17. Riemann's zeta-function and the divisor problem. III

    NASA Astrophysics Data System (ADS)

    Jutila, Matti

    2015-10-01

    In two earlier papers with the same title, we studied connections between Voronoi's formula in the divisor problem and Atkinson's formula for the mean square of Riemann's zeta-function. Now we consider this correspondence in terms of segments of sums appearing in these formulae and show that a certain arithmetic conjecture concerning the divisor function implies best possible bounds for the classical error terms Δ( x) and E( T).

  18. Physics of psychophysics: Stevens and Weber-Fechner laws are transfer functions of excitable media

    NASA Astrophysics Data System (ADS)

    Copelli, Mauro; Roque, Antônio C.; Oliveira, Rodrigo F.; Kinouchi, Osame

    2002-06-01

    Sensory arrays made of coupled excitable elements can improve both their input sensitivity and dynamic range due to collective nonlinear wave properties. This mechanism is studied in a neural network of electrically coupled (e.g., via gap junctions) elements subject to a Poisson signal process. The network response interpolates between a Weber-Fechner logarithmic law, and a Stevens power law depending on the relative refractory period of the cell. Therefore, these nonlinear transformations of the input level could be performed in the sensory periphery simply due to a basic property: the transfer function of excitable media.

  19. α-synuclein and synapsin III cooperatively regulate synaptic function in dopamine neurons.

    PubMed

    Zaltieri, Michela; Grigoletto, Jessica; Longhena, Francesca; Navarria, Laura; Favero, Gaia; Castrezzati, Stefania; Colivicchi, Maria Alessandra; Della Corte, Laura; Rezzani, Rita; Pizzi, Marina; Benfenati, Fabio; Spillantini, Maria Grazia; Missale, Cristina; Spano, PierFranco; Bellucci, Arianna

    2015-07-01

    The main neuropathological features of Parkinson's disease are dopaminergic nigrostriatal neuron degeneration, and intraneuronal and intraneuritic proteinaceous inclusions named Lewy bodies and Lewy neurites, respectively, which mainly contain α-synuclein (α-syn, also known as SNCA). The neuronal phosphoprotein synapsin III (also known as SYN3), is a pivotal regulator of dopamine neuron synaptic function. Here, we show that α-syn interacts with and modulates synapsin III. The absence of α-syn causes a selective increase and redistribution of synapsin III, and changes the organization of synaptic vesicle pools in dopamine neurons. In α-syn-null mice, the alterations of synapsin III induce an increased locomotor response to the stimulation of synapsin-dependent dopamine overflow, despite this, these mice show decreased basal and depolarization-dependent striatal dopamine release. Of note, synapsin III seems to be involved in α-syn aggregation, which also coaxes its increase and redistribution. Furthermore, synapsin III accumulates in the caudate and putamen of individuals with Parkinson's disease. These findings support a reciprocal modulatory interaction of α-syn and synapsin III in the regulation of dopamine neuron synaptic function. PMID:25967550

  20. Functional redundancy between DNA ligases I and III in DNA replication in vertebrate cells

    PubMed Central

    Arakawa, Hiroshi; Bednar, Theresa; Wang, Minli; Paul, Katja; Mladenov, Emil; Bencsik-Theilen, Alena A.; Iliakis, George

    2012-01-01

    In eukaryotes, the three families of ATP-dependent DNA ligases are associated with specific functions in DNA metabolism. DNA ligase I (LigI) catalyzes Okazaki-fragment ligation at the replication fork and nucleotide excision repair (NER). DNA ligase IV (LigIV) mediates repair of DNA double strand breaks (DSB) via the canonical non-homologous end-joining (NHEJ) pathway. The evolutionary younger DNA ligase III (LigIII) is restricted to higher eukaryotes and has been associated with base excision (BER) and single strand break repair (SSBR). Here, using conditional knockout strategies for LIG3 and concomitant inactivation of the LIG1 and LIG4 genes, we show that in DT40 cells LigIII efficiently supports semi-conservative DNA replication. Our observations demonstrate a high functional versatility for the evolutionary new LigIII in DNA replication and mitochondrial metabolism, and suggest the presence of an alternative pathway for Okazaki fragment ligation. PMID:22127868

  1. Motor cortex excitability changes within 8 hours after ischaemic stroke may predict the functional outcome.

    PubMed

    Di Lazzaro, V; Oliviero, A; Profice, P; Saturno, E; Pilato, F; Tonali, P

    1999-06-01

    Motor evoked potentials after magnetic transcranial stimulation and the excitability of the motor cortex to increasing magnetic stimulus intensities were evaluated in six patients with hemiparesis after ischaemic stroke within 8 hours after stroke. The latencies of motor evoked potentials were normal in all patients. After stimulation of the ischaemic hemisphere we obtained responses comparable with the contralateral ones in two patients (mean NIH score 2 (SD 0)) and this group was completely asymptomatic after 15 days (NIH score 0). In four patients the excitability of the motor cortex involved by the ischaemia was reduced and magnetic motor threshold was higher than that of the spared motor cortex. This finding was associated with a poor motor recovery and the NIH score after 15 days was unchanged (NIH score 1.75 (SD 1.5)). The present data suggest that the evaluation of the excitability of motor cortex may offer a mean of predicting functional outcome following stroke. PMID:10461555

  2. Parameter-free exchange potential for excitation in the density-functional theory: Application to excitation energies within the fractional-occupation approach

    NASA Astrophysics Data System (ADS)

    Nagy, Á.

    1990-10-01

    The density-functional theory for ensembles of fractional occupation formulated by Gross, Oliveira, and Kohn [Phys. Rev. A 37, 2821 (1988)] has been applied. The excitation energies of several atoms have been determined using a parameter-free exchange potential of Gáspár [Acta Phys. Hung. 35, 213 (1974)]. The calculated excitation energies are in good agreement with the experimental values.

  3. Latent Class Analysis of Differential Item Functioning on the Peabody Picture Vocabulary Test-III

    ERIC Educational Resources Information Center

    Webb, Mi-young Lee; Cohen, Allan S.; Schwanenflugel, Paula J.

    2008-01-01

    This study investigated the use of latent class analysis for the detection of differences in item functioning on the Peabody Picture Vocabulary Test-Third Edition (PPVT-III). A two-class solution for a latent class model appeared to be defined in part by ability because Class 1 was lower in ability than Class 2 on both the PPVT-III and the…

  4. Measurement of fusion excitation functions in the system {sup 78}Kr + {sup 100}Mo

    SciTech Connect

    Rehm, K.E.; Jiang, C.L.; Esbensen, H.

    1995-08-01

    Earlier measurements of fusion reactions involving {sup 78}Kr and {sup 100}Mo projectiles and Ni-targets showed surprisingly large fusion yields at low energies which could not be explained by coupled-channels calculations. The main difference to similar measurements involving the neighboring {sup 86}Kr and {sup 92}Mo isotopes was the different slope of the excitation functions at sub-barrier energies. An analysis of a variety of experiments showed a correlation between the nuclear structure and the slope of the excitation functions, with the {open_quotes}soft{close_quotes} transitional nuclei ({sup 78}Kr, {sup 100}Mo) exhibiting shallower slopes than the {open_quotes}stiff{close_quotes} nuclei ({sup 86}Kr, {sup 92}Mo) measured at the same energies with respect to the barrier. In this experiment we studied the fusion excitation function involving two transitional nuclei {sup 78}Kr + {sup 100}Mo. The measurements were performed with {sup 78}Kr beams from the ECR source at energies between 285-370 MeV. Separation of the evaporation nucleus from the elastically scattered particles was achieved by measuring time-of-flight and magnetic rigidity in the gas-filled spectrograph. The data were completely analyzed. A comparison of the cross sections with measurements for the system {sup 86}Kr + {sup 92}Mo populating the same compound nucleus {sup 178}Pt. It shows good agreement at the highest energies, but quite different falloffs of the excitation functions toward lower energies. Coupled-channels calculations, including multi-phonon excitation for the two systems, are being performed.

  5. Functional neuroimaging of inner fields-of-view with 2D-selective RF excitations.

    PubMed

    Finsterbusch, Jürgen

    2013-09-01

    Echo-planar imaging is widely used in functional neuroimaging but suffers from its pronounced sensitivity to field inhomogeneities that cause geometric distortions and image blurring which both limit the effective in-plane resolution achievable. In this work, it is shown how inner-field-of-view techniques based on 2D-selective RF excitations (2DRF) can be applied to reduce the field-of-view in the phase-encoding direction without aliasing and increase the in-plane resolution accordingly. Free-induction-decay (FID) EPI and echo-train-shifted (T2*-weighted) and standard (T2-weighted) spin-echo (SE) EPI with in-plane resolutions of up to 0.5×1.0mm(2) (slice thickness 5mm) were acquired at 3T. Unwanted signal contributions of 2DRF side excitations were shifted out of the object (FID-EPI) or of the refocusing plane by tilting the excitation plane (SE-EPI). Brain activation in healthy volunteers was investigated with checkerboard and finger-tapping block-design paradigms. Brain activation could be detected with all sequences and contrasts, most reliably with FID-EPI due to its higher signal amplitude and the longer 2DRF excitation that are more sensitive to magnetic field inhomogeneities. In conclusion, inner-FOV EPI based on 2DRF excitations could help to improve the spatial resolution of fMRI of focal target regions, e.g., for applications in the spinal cord. PMID:23602726

  6. The functional nanostructures based on the bipolymers fragments with unidirect excitations energy transfer for nanophotonics

    NASA Astrophysics Data System (ADS)

    Yashchuk, V. M.; Kudrya, V. Yu.; Dubey, I. Ya.; Fedorovich, R. D.; Suga, H.; Savchenko, I. O.; Golovach, G. P.

    2007-06-01

    The results of the design, synthesis and investigations of the compounds (possessing predicted unidirect excitations conductivity) containing several π-electron systems (including nucleotides - the short DNA-fragments) are reported. The predicted processes of unidirect triplet excitations transfer in all investigated compounds were proved. The nature of electronic excitations traps in the compounds investigated is discussed. For the molecular systems composed from the DNA-fragments spectral investigations show the adenosine-thymidine-sequences are such traps in these compounds as well as the DNA [1]. The energy levels lowering existence from chromophore to chromophore along the molecular system gives the ground to predict not only unidirect neutral excitation transfer but unidirect charge carrier current. Really the "diode" I(U) characteristic for metal-organic system of gold islands connected by π-electron-containing molecules was observed. This gives the possibility to propose these compounds to be used for nanoelectronic devices design. Computer simulations of electronic excitations passing through the oligomer functional macromolecule taking into account reverse exciton currents show such type macromolecules are perspective for applying in nanophotonics.

  7. Vertical Singlet Excitations on Adenine Dimer: A Time Dependent Density Functional Study

    NASA Astrophysics Data System (ADS)

    Crespo-Hernández, Carlos E.; Marai, Christopher N. J.

    2007-12-01

    The condense phase, excited state dynamics of the adenylyl(3'→5')adenine (ApA) dinucleotide has been previously studied using transient absorption spectroscopy with femtosecond time resolution (Crespo-Hernández et al. Chem. Rev. 104, 1977-2019 (2004)). An ultrafast and a long-lived component were observed with time constants of <1 ps and 60±16 ps, respectively. Comparison of the time constants measured for the dinucleotide with that for the adenine nucleotide suggested that the fast component observed in ApA could be assigned to monomer dynamics. The long-lived component observed in ApA was assigned to an excimer state that originates from a fraction of base stacked conformations present at the time of excitation. In this contribution, supermolecule calculations using the time dependent implementation of density functional theory is used to provide more insights on the origin of the initial Franck-Condon excitations. Monomer-like, localized excitations are observed for conformations having negligible base stacking interactions, whereas delocalized excitations are predicted for conformations with significant vertical base-base overlap.

  8. Impact of Reaction Cross Section on the Unified Description of Fusion Excitation Function

    NASA Astrophysics Data System (ADS)

    Basrak, Z.; Eudes, P.; de la Mota, V.; Sébille, F.; Royer, G.

    A systematics of over 300 complete and incomplete fusion cross section data points covering energies beyond the barrier for fusion is presented. Owing to a usual reduction of the fusion cross sections by the total reaction cross sections and an original scaling of energy, a fusion excitation function common to all the data points is established. A universal description of the fusion exci- tation function relying on basic nuclear concepts is proposed and its dependence on the reaction cross section used for the cross section normalization is discussed. The pioneering empirical model proposed by Bass in 1974 to describe the complete fusion cross sections is rather successful for the incomplete fusion too and provides cross section predictions in satisfactory agreement with the observed universality of the fusion excitation function. The sophisticated microscopic transport DYWAN model not only reproduces the data but also predicts that fusion reaction mechanism disappears due to weakened nuclear stopping power around the Fermi energy.

  9. C3 functionalization of indolizines via In(iii)-catalyzed three-component reaction.

    PubMed

    Jung, Youngeun; Kim, Ikyon

    2015-12-01

    Post-functionalization at the C3 position of indolizines via In(iii)-catalyzed three-component coupling reaction with amines and aldehydes allowed rapid access to a new class of indolizines with diverse functional groups at the C3 position in good to excellent yields. PMID:26380932

  10. Synthesis and functionalization of monodisperse near-ultraviolet and visible excitable multifunctional Eu(3+), Bi(3+):REVO4 nanophosphors for bioimaging and biosensing applications.

    PubMed

    Escudero, Alberto; Carrillo-Carrión, Carolina; Zyuzin, Mikhail V; Ashraf, Sumaira; Hartmann, Raimo; Núñez, Nuria O; Ocaña, Manuel; Parak, Wolfgang J

    2016-06-16

    Near-ultraviolet and visible excitable Eu- and Bi-doped NPs based on rare earth vanadates (REVO4, RE = Y, Gd) have been synthesized by a facile route from appropriate RE precursors, europium and bismuth nitrate, and sodium orthovanadate, by homogeneous precipitation in an ethylene glycol/water mixture at 120 °C. The NPs can be functionalized either by a one-pot synthesis with polyacrylic acid (PAA) or by a Layer-by-Layer approach with poly(allylamine hydrochloride) (PAH) and PAA. In the first case, the particle size can also be tuned by adjusting the amount of PAA. The Eu- Bi-doped REVO4 based nanophosphors show the typical red luminescence of Eu(iii), which can be excited through an energy transfer process from the vanadate anions, resulting in a much higher luminescence intensity in comparison to the direct excitation of the europium cations. The incorporation of Bi into the REVO4 structure shifts the original absorption band of the vanadate anions towards longer wavelengths, giving rise to nanophosphors with an excitation maximum at 342 nm, which can also be excited in the visible range. The suitability of such nanophosphors for bioimaging and biosensing applications, as well as their colloidal stability in different buffer media of biological interest, their cytotoxicity, their degradability at low pH, and their uptake by HeLa cells have been evaluated. Their suitability for bioimaging and biosensing applications is also demonstrated. PMID:27253384

  11. Functional conservation of RNase III-like enzymes: studies on a Vibrio vulnificus ortholog of Escherichia coli RNase III.

    PubMed

    Lee, Minho; Ahn, Sangmi; Lim, Boram; Lee, Dong-Ho; Lee, Kangseok

    2014-04-01

    Bacterial ribonuclease III (RNase III) belongs to the RNase III enzyme family, which plays a pivotal role in controlling mRNA stability and RNA processing in both prokaryotes and eukaryotes. In the Vibrio vulnificus genome, one open reading frame encodes a protein homologous to E. coli RNase III, designated Vv-RNase III, which has 77.9 % amino acid identity to E. coli RNase III. Here, we report that Vv-RNase III has the same cleavage specificity as E. coli RNase III in vivo and in vitro. Expressing Vv-RNase III in E. coli cells deleted for the RNase III gene (rnc) restored normal rRNA processing and, consequently, growth rates of these cells comparable to wild-type cells. In vitro cleavage assays further showed that Vv-RNase III has the same cleavage activity and specificity as E. coli RNase III on RNase III-targeted sequences of corA and mltD mRNA. Our findings suggest that RNase III-like proteins have conserved cleavage specificity across bacterial species. PMID:24241331

  12. A relativistic time-dependent density functional study of the excited states of the mercury dimer

    NASA Astrophysics Data System (ADS)

    Kullie, Ossama

    2014-01-01

    In previous works on Zn2 and Cd2 dimers we found that the long-range corrected CAMB3LYP gives better results than other density functional approximations for the excited states, especially in the asymptotic region. In this paper, we use it to present a time-dependent density functional (TDDFT) study for the ground-state as well as the excited states corresponding to the (6s2 + 6s6p), (6s2 + 6s7s), and (6s2 + 6s7p) atomic asymptotes for the mercury dimer Hg2. We analyze its spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian as implemented in DIRAC-PACKAGE. A comparison with the literature is given as far as available. Our result is excellent for the most of the lower excited states and very encouraging for the higher excited states, it shows generally good agreements with experimental results and outperforms other theoretical results. This enables us to give a detailed analysis of the spectrum of the Hg2 including a comparative analysis with the lighter dimers of the group 12, Cd2, and Zn2, especially for the relativistic effects, the spin-orbit interaction, and the performance of CAMB3LYP and is enlightened for similar systems. The result shows, as expected, that spinfree Hamiltonian is less efficient than Dirac-Coulomb Hamiltonian for systems containing heavy elements such as Hg2.

  13. A relativistic time-dependent density functional study of the excited states of the mercury dimer.

    PubMed

    Kullie, Ossama

    2014-01-14

    In previous works on Zn2 and Cd2 dimers we found that the long-range corrected CAMB3LYP gives better results than other density functional approximations for the excited states, especially in the asymptotic region. In this paper, we use it to present a time-dependent density functional (TDDFT) study for the ground-state as well as the excited states corresponding to the (6s(2) + 6s6p), (6s(2) + 6s7s), and (6s(2) + 6s7p) atomic asymptotes for the mercury dimer Hg2. We analyze its spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian as implemented in DIRAC-PACKAGE. A comparison with the literature is given as far as available. Our result is excellent for the most of the lower excited states and very encouraging for the higher excited states, it shows generally good agreements with experimental results and outperforms other theoretical results. This enables us to give a detailed analysis of the spectrum of the Hg2 including a comparative analysis with the lighter dimers of the group 12, Cd2, and Zn2, especially for the relativistic effects, the spin-orbit interaction, and the performance of CAMB3LYP and is enlightened for similar systems. The result shows, as expected, that spinfree Hamiltonian is less efficient than Dirac-Coulomb Hamiltonian for systems containing heavy elements such as Hg2. PMID:24437874

  14. Male gonadal function in coeliac disease: III. Pituitary regulation.

    PubMed

    Farthing, M J; Rees, L H; Dawson, A M

    1983-12-01

    Pituitary regulation of gonadal function was investigated in 39 consecutive men with treated and untreated coeliac disease and in an intestinal disease control group of 19 men with Crohn's disease of similar age and general nutritional status. Basal serum FSH concentration was increased in 10 of the coeliacs (26%) compared to only two of 19 men with Crohn's disease (11%). This abnormality was observed with equal frequency in both treated and untreated coeliacs, and was not associated with oligospermia. Serum LH concentration was increased in eight of 15 untreated coeliacs (53%) with sub-total villous atrophy, an abnormality which unlike the elevation of serum FSH, appears to return towards normal after gluten withdrawal. Serum LH was high in coeliacs despite marked elevation of the free testosterone index. Exaggerated responses of FSH and LH to LHRH were found in 89% and 45% respectively, of coeliacs with sub-total villous atrophy. However, exaggerated responses of LH alone were found more frequently in coeliacs than in men with Crohn's disease (P less than 0.02) and unlike the exaggerated FSH responses, LH responses were closely related to jejunal morphology. Exaggerated responses of FSH and LH in coeliacs were commonly found when basal gonadotrophin concentrations were normal. The occurrence of exaggerated gonadotrophin responses could not be related to plasma concentration of testosterone, dihydrotestosterone, oestradiol or the free testosterone index. Serum prolactin was modestly raised in 25% of untreated and partially treated coeliacs and in the same proportion of men with Crohn's disease. Elevated serum prolactin concentrations never exceeded 809 mU/l and were not associated with impotence or infertility. This study provides further evidence that in men with coeliac disease there is a derangement of pituitary regulation of gonadal function. This would seem to be part of a wider disturbance of central regulatory mechanisms of endocrine function in coeliac

  15. A microscale multi-functional metal-organic framework as a fluorescence chemosensor for Fe(III), Al(III) and 2-hydroxy-1-naphthaldehyde.

    PubMed

    Kang, Yang; Zheng, Xiang-Jun; Jin, Lin-Pei

    2016-06-01

    A microscale metal-organic framework [Eu(atpt)1.5(phen)(H2O)]n (H2atpt=2-aminoterephthalic acid, phen=1,10-phenanthroline) (Eu-MOF) was synthesized and characterized by elemental analysis, luminescence spectrum, powder X-ray diffraction, dynamic light scattering and scanning electron microscope. The fluorescence response of Eu-MOF to metal ions and aldehydes showed that Eu-MOF is highly selective to Fe(III), Al(III) and 2-hydroxy-1-naphthaldehyde (2-OH-NA). Eu-MOF could be utilized as a multi-functional fluorescence chemosensor for Fe(III), Al(III) and 2-hydroxy-1-naphthaldehyde (2-OH-NA). The detection limit of Fe(III), Al(III) and 2-OH-NA was 45, 10 and 36μM, respectively. The corresponding sensing mechanisms were explored. PMID:26967663

  16. Time-dependent density functional theory predictions of the vertical excitation energies of silanones as models for the excitation process in porous silicon.

    PubMed

    Dixon, David A; Gole, James L

    2005-08-11

    Time-dependent density functional theory calculations with a proper treatment of the asymptotic form of the exchange-correlation potential have been performed on R(R')Si=O to predict vertical excitation energies. The species R(R')Si=O is used as a model for the binding of the -(R)Si=O chromophore to a porous silicon surface. The calculated vertical excitation energies are substantially lower than those determined previously and show that vertical excitation of the lone chromophore is possible for all types of substituents including electronegative ones with KrF laser excitation in contrast to other predictions. If the substituents are electropositive, the chromophore can also be excited by a nitrogen laser. These results, in concert with the effect of the porous silicon surface on the R(R')Si=O excited states, confirm our previous explanation of the photoluminescence of porous silicon as being due to the presence of Si=O chromophores and provide new insights into the photoexcitation process. The results show that the differences in the vertical and adiabatic excitation energies are strongly dependent on whether the substituents are electronegative or electropositive with the former leading to larger differences and the latter leading to smaller differences. The results for the energy differences are explained in terms of the changes in the Si=O bond length on vertical excitation and on the changes in bond angles, which are related to the ability of the Si center in the excited state to undergo an inversion process. PMID:16852877

  17. Measurement of the 208Pb(52Cr, n)259Sg Excitation Function

    SciTech Connect

    Folden III, C.M.; Dragojevic, I.; Dullmann, Ch.E.; Eichler, R.; Garcia, M.A.; Gates, J.M.; Nelson, S.L.; Sudowe, R.; Gregorich, K.E.; Hoffman, D.C.; Nitsche, H.

    2010-03-19

    The excitation function for the 208Pb(52Cr, n)259Sg reaction has been measured using the Berkeley Gas-filled Separator at the Lawrence Berkeley National Laboratory 88-Inch Cyclotron. The maximum cross section of pb is observed at a center-of-target laboratory-frame energy of 253.0 MeV. In total, 25 decay chains originating from 259Sg were observed and the measured decay properties are in good agreement with previous reports. In addition, a partial excitation function for the 208Pb(52Cr, 2n)258Sg reaction was obtained, and an improved 258Sg half-life of ms was calculated by combining all available experimental data.

  18. Generating functions and stability study of multivariate self-excited epidemic processes

    NASA Astrophysics Data System (ADS)

    Saichev, A. I.; Sornette, D.

    2011-09-01

    We present a stability study of the class of multivariate self-excited Hawkes point processes, that can model natural and social systems, including earthquakes, epileptic seizures and the dynamics of neuron assemblies, bursts of exchanges in social communities, interactions between Internet bloggers, bank network fragility and cascading of failures, national sovereign default contagion, and so on. We present the general theory of multivariate generating functions to derive the number of events over all generations of various types that are triggered by a mother event of a given type. We obtain the stability domains of various systems, as a function of the topological structure of the mutual excitations across different event types. We find that mutual triggering tends to provide a significant extension of the stability (or subcritical) domain compared with the case where event types are decoupled, that is, when an event of a given type can only trigger events of the same type.

  19. Measurement of excitation functions in alpha induced reactions on natCu

    NASA Astrophysics Data System (ADS)

    Shahid, Muhammad; Kim, Kwangsoo; Kim, Guinyun; Zaman, Muhammad; Nadeem, Muhammad

    2015-09-01

    The excitation functions of 66,67,68Ga, 62,63,65Zn, 61,64Cu, and 58,60Co radionuclides in the natCu(α, x) reaction were measured in the energy range from 15 to 42 MeV by using a stacked-foil activation method at the MC-50 cyclotron of the Korean Institute of Radiological and Medical Sciences. The measured results were compared with the literature data as well as the theoretical values obtained from the TENDL-2013 and TENDL-2014 libraries based on the TALYS-1.6 code. The integral yields for thick targets of the produced radionuclides were also determined from the measured excitation functions and the stopping power of natural copper.

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

    PubMed

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

    2015-01-21

    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)8(3+) 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. PMID:25612706

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

    SciTech Connect

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

    2015-01-21

    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(H{sub 2}O){sup −}, Gd(III)DTPA(H{sub 2}O){sup 2−}, and Gd(III)(H{sub 2}O){sub 8}{sup 3+} 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.

  2. Derivation of capture cross sections from quasi-elastic excitation functions

    NASA Astrophysics Data System (ADS)

    Sargsyan, V. V.; Adamian, G. G.; Antonenko, N. V.; Gomes, P. R. S.

    2013-04-01

    The relationship between the quasi-elastic excitation function and the capture cross section is derived. The quasi-elastic data is shown to be a useful tool to extract the capture cross sections and the angular momenta of the captured systems for the reactions 16O+144,154Sm,208Pb, 20Ne+208Pb, and 32S+90,96Zr near and above the Coulomb barrier energies.

  3. Excitation Functions of α-INDUCED Reactions in Cobalt and Pre-Equilibrium Effects

    NASA Astrophysics Data System (ADS)

    Ansari, M. Afzal; Abd. Alslam, Mouner A.; Sathik, N. P. M.; Ismail, M.; Rashid, M. H.

    Excitation functions for the reactions (α,2n), (α,αn), (α,α2n), (α,α3n) and (α,2pn) have been measured using 57Co as a target up to 50 MeV α-particle energy. The stacked foil activation technique and γ-ray spectroscopy method has been employed. Measured excitation functions are compared with the geometry dependent hybrid (GDH) model. A comparison shows that the pure equilibrium (EQ) compound reaction mechanism is incapable of reproducing the experimental data while the pre-equilibrium (PE) reaction mechanism along with equilibrium (EQ) decay, where it is considered that pre-equilibrium emission of particles take place prior to the establishment of the thermodynamical equilibrium of the system, is able to reproduce the experimental data. The GDH model code ALICE-91 has been used for theoretical calculations. A value of initial exciton number n0=4 with configuration (2 neutron + 2 proton + 0 hole) has been found to give the satisfactory reproduction of experimental excitation functions.

  4. Cat hindlimb motoneurons during locomotion. III. Functional segregation in sartorius.

    PubMed

    Hoffer, J A; Loeb, G E; Sugano, N; Marks, W B; O'Donovan, M J; Pratt, C A

    1987-02-01

    Cat sartorius has two distinct anatomical portions, anterior (SA-a) and medial (SA-m). SA-a acts to extend the knee and also to flex the hip. SA-m acts to flex both the knee and the hip. The objective of this study was to investigate how a "single motoneuron pool" is used to control at least three separate functions mediated by the two anatomical portions of one muscle. Discharge patterns of single motoneurons projecting to the sartorius muscle were recorded using floating microelectrodes implanted in the L5 ventral root of cats. The electromyographic activity generated by the anterior and medial portions of sartorius was recorded with chronically implanted electrodes. The muscle portion innervated by each motoneuron was determined by spike-triggered averaging of the EMGs during walking on a motorized treadmill. During normal locomotion, SA-a exhibited two bursts of EMG activity per step cycle, one during the stance phase and one during the late swing phase. In contrast, every recorded motoneuron projecting to SA-a discharged a single burst of action potentials per step cycle. Some SA-a motoneurons discharged only during the stance phase, whereas other motoneurons discharged only during the late swing phase. In all cases, the instantaneous frequencygram of the motoneuron was well fit by the rectified smoothed EMG envelope generated by SA-a during the appropriate phase of the step cycle. During normal locomotion, SA-m exhibited a single burst of EMG activity per step cycle, during the swing phase. The temporal characteristics of the EMG bursts recorded from SA-m differed from the swing-phase EMG bursts generated by SA-a.(ABSTRACT TRUNCATED AT 250 WORDS) PMID:3559692

  5. Influence of the excited states on the electron-energy distribution function in low-pressure microwave argon plasmas

    SciTech Connect

    Yanguas-Gil, A.; Cotrino, J.; Gonzalez-Elipe, A.R.

    2005-07-01

    In this work the influence of the excited states on the electron-energy distribution function has been determined for an argon microwave discharge at low pressure. A collisional-radiative model of argon has been developed taking into account the most recent experimental and theoretical values of argon-electron-impact excitation cross sections. The model has been solved along with the electron Boltzmann equation in order to study the influence of the inelastic collisions from the argon excited states on the electron-energy distribution function. Results show that under certain conditions the excited states can play an important role in determining the shape of the distribution function and the mean kinetic energy of the electrons, deplecting the high-energy tail due to inelastic processes from the excited states, especially from the 4s excited configuration. It has been found that from the populations of the excited states an excitation temperature can be defined. This excitation temperature, which can be experimentally determined by optical emission spectroscopy, is lower than the electron kinetic temperature obtained from the electron-energy distribution function.

  6. Efficient host excitation in thiosilicate phosphors of lanthanide(III)-doped Y4(SiS4)3

    NASA Astrophysics Data System (ADS)

    Nanai, Yasushi; Suzuki, Yousuke; Okuno, Tsuyoshi

    2016-03-01

    Lanthanide (Ln)-doped yttrium thiosilicate (Y1-x Ln x )4(SiS4)3 is synthesized, and its optical properties are studied. In (Y1-x Tb x )4(SiS4)3, the green photoluminescence band corresponding to the intra 4f transition of 5D4  →  7F5 appears at 545 nm and becomes the maximum for x  =  0.2 in the range x  =  0.01 to 1. The internal quantum efficiency is higher (11% for x  =  0.01) for the thiosilicate host excitation (360 nm) than for the direct excitation (1.6%) of the intra 4f transition of 5D4  ←  7F6 (489 nm). A time-resolved photoluminescence study shows that the luminescence of defect states of thiosilicate hosts decays faster (typically 10-30 ns) for higher Tb3+ concentration x. In addition, the rise time of Tb3+ photoluminescence is shorter (10-40 ns) for greater x. Energy transfer from the thiosilicate host to Tb3+ is discussed using these results. For all of (Y1-x Ln x )4(SiS4)3 (x  =  0.01, Ln  =  Pr, Nd, Dy, Er or Tm), the internal quantum efficiency is higher for the host excitation (11-21%) than for the direct excitation of intra 4f transitions (1.1-12%). A photoluminescence excitation study reveals broad host absorption in 300-400 nm for Ln luminescence. These results show the promising characteristics of the host absorption of (Y1-x Ln x )4(SiS4)3 phosphors and their optical properties.

  7. Condensate wave function and elementary excitations of bosonic polar molecules: Beyond the first Born approximation

    NASA Astrophysics Data System (ADS)

    Huang, Chao-Chun; Wang, Daw-Wei; Wu, Wen-Chin

    2010-04-01

    We investigate the condensate wave function and elementary excitations of strongly interacting bosonic polar molecules in a harmonic trap, treating the scattering amplitude beyond the standard first Born approximation (FBA). By using an appropriate trial wave function in the variational method, effects of the leading-order correction beyond the FBA have been investigated and shown to be significantly enhanced when the system is close to the phase boundary of collapse. How such a leading-order effect of going beyond the FBA can be observed in a realistic experiment is also discussed.

  8. Measurement of the fusion excitation function for 19O + 12C at near barrier energies

    NASA Astrophysics Data System (ADS)

    Singh, Varinderjit; Steinbach, T. K.; Vadas, J.; Wiggins, B. B.; Hudan, S.; Desouza, R. T.; Baby, L. T.; Tripathi, V.; Kuvin, S. A.; Wiedenhover, I.

    2015-10-01

    Fusion of neutron-rich light nuclei in the outer crust of an accreting neutron star has been proposed as responsible for triggering X-ray super-bursts. The underlying hypothesis in this proposition is that the fusion of neutron-rich nuclei is enhanced as compared to stable nuclei. To investigate this hypothesis, an experiment has been performed to measure the fusion excitation function for 18O and 19O nuclei incident on a 12C target. A beam of 19O was produced by the 18O(d,p) reaction at Florida State University and separated using the RESOLUT mass spectrometer. The resulting 19O beam bombarded a 100 μg/cm2 12C target at an intensity of 2-4 × 103 p/s. Evaporation residues resulting from the de-excitation of the fusion product were distinguished by measuring their energy and time-of-flight. Using silicon detectors, micro-channel plate detectors, and an ionization chamber, evaporation residues were detected in the angular range θlab <= 23° with high efficiency. Initial experimental results including measurement of the fusion cross-section to approximately the 100 mb level will be presented. The measured excitation function will be compared to theoretical predictions. Supported by the US DOE under Grand No. DEFG02-88ER-40404.

  9. A closer look at the apparent correlation of structural and functional connectivity in excitable neural networks

    NASA Astrophysics Data System (ADS)

    Messé, Arnaud; Hütt, Marc-Thorsten; König, Peter; Hilgetag, Claus C.

    2015-01-01

    The relationship between the structural connectivity (SC) and functional connectivity (FC) of neural systems is a central focus in brain network science. It is an open question, however, how strongly the SC-FC relationship depends on specific topological features of brain networks or the models used for describing excitable dynamics. Using a basic model of discrete excitable units that follow a susceptible - excited - refractory dynamic cycle (SER model), we here analyze how functional connectivity is shaped by the topological features of a neural network, in particular its modularity. We compared the results obtained by the SER model with corresponding simulations by another well established dynamic mechanism, the Fitzhugh-Nagumo model, in order to explore general features of the SC-FC relationship. We showed that apparent discrepancies between the results produced by the two models can be resolved by adjusting the time window of integration of co-activations from which the FC is derived, providing a clearer distinction between co-activations and sequential activations. Thus, network modularity appears as an important factor shaping the FC-SC relationship across different dynamic models.

  10. Ancient origin, functional conservation and fast evolution of DNA-dependent RNA polymerase III

    PubMed Central

    Proshkina, Galina M.; Shematorova, Elena K.; Proshkin, Sergey A.; Zaros, Cécile; Thuriaux, Pierre; Shpakovski, George V.

    2006-01-01

    RNA polymerase III contains seventeen subunits in yeasts (Saccharomyces cerevisiae and Schizosaccharomyces pombe) and in human cells. Twelve of them are akin to the core RNA polymerase I or II. The five other are RNA polymerase III-specific and form the functionally distinct groups Rpc31-Rpc34-Rpc82 and Rpc37-Rpc53. Currently sequenced eukaryotic genomes revealed significant homology to these seventeen subunits in Fungi, Animals, Plants and Amoebozoans. Except for subunit Rpc31, this also extended to the much more distantly related genomes of Alveolates and Excavates, indicating that the complex subunit organization of RNA polymerase III emerged at a very early stage of eukaryotic evolution. The Sch.pombe subunits were expressed in S.cerevisiae null mutants and tested for growth. Ten core subunits showed heterospecific complementation, but the two largest catalytic subunits (Rpc1 and Rpc2) and all five RNA polymerase III-specific subunits (Rpc82, Rpc53, Rpc37, Rpc34 and Rpc31) were non-functional. Three highly conserved RNA polymerase III-specific domains were found in the twelve-subunit core structure. They correspond to the Rpc17-Rpc25 dimer, involved in transcription initiation, to an N-terminal domain of the largest subunit Rpc1 important to anchor Rpc31, Rpc34 and Rpc82, and to a C-terminal domain of Rpc1 that presumably holds Rpc37, Rpc53 and their Rpc11 partner. PMID:16877568

  11. Double-hybrid density functional theory for excited electronic states of molecules

    NASA Astrophysics Data System (ADS)

    Grimme, Stefan; Neese, Frank

    2007-10-01

    Double-hybrid density functionals are based on a mixing of standard generalized gradient approximations (GGAs) for exchange and correlation with Hartree-Fock (HF) exchange and a perturbative second-order correlation part (PT2) that is obtained from the Kohn-Sham (GGA) orbitals and eigenvalues. This virtual orbital-dependent functional (dubbed B2PLYP) contains only two empirical parameters that describe the mixture of HF and GGA exchange (ax) and of the PT2 and GGA correlation (ac), respectively. Extensive testing has recently demonstrated the outstanding accuracy of this approach for various ground state problems in general chemistry applications. The method is extended here without any further empirical adjustments to electronically excited states in the framework of time-dependent density functional theory (TD-DFT) or the closely related Tamm-Dancoff approximation (TDA-DFT). In complete analogy to the ground state treatment, a scaled second-order perturbation correction to configuration interaction with singles (CIS(D)) wave functions developed some years ago by Head-Gordon et al. [Chem. Phys. Lett. 219, 21 (1994)] is computed on the basis of density functional data and added to the TD(A)-DFT/GGA excitation energy. The method is implemented by applying the resolution of the identity approximation and the efficiency of the code is discussed. Extensive tests for a wide variety of molecules and excited states (of singlet, triplet, and doublet multiplicities) including electronic spectra are presented. In general, rather accurate excitation energies (deviations from reference data typically <0.2eV) are obtained that are mostly better than those from standard functionals. Still, systematic errors are obtained for Rydberg (too low on average by about 0.3eV) and charge-transfer transitions but due to the relatively large ax parameter (0.53), B2PLYP outperforms most other functionals in this respect. Compared to conventional HF-based CIS(D), the method is more robust in

  12. Sex Differences in WISC-III Profiles of Children with High-Functioning Pervasive Developmental Disorders

    ERIC Educational Resources Information Center

    Koyama, Tomonori; Kamio, Yoko; Inada, Naoko; Kurita, Hiroshi

    2009-01-01

    Using the Japanese version of the Wechsler Intelligence Scale for Children-Third Edition (WISC-III), 26 girls with high-functioning (IQ greater than or equal to 70) pervasive developmental disorders (HFPDD) (mean age, 8.2 years) were compared with 116 boys with HFPDD (mean age, 9.0 years). Compared with the boys, the girls scored significantly…

  13. Efficient photolytic C-H bond functionalization of alkylbenzene with hypervalent iodine(iii) reagent.

    PubMed

    Sakamoto, Ryu; Inada, Tsubasa; Selvakumar, Sermadurai; Moteki, Shin A; Maruoka, Keiji

    2016-03-01

    A practical approach to radical C-H bond functionalization by the photolysis of a hypervalent iodine(iii) reagent is presented. The photolysis of [bis(trifluoroacetoxy)iodo]benzene (PIFA) leads to the generation of trifluoroacetoxy radicals, which allows the smooth transformation of various alkylbenzenes to the corresponding benzyl ester compounds under mild reaction conditions. PMID:26686276

  14. Measurement of fusion excitation function for 7Li+64Ni near the barrier

    NASA Astrophysics Data System (ADS)

    Moin Shaikh, Md.; Roy, Subinit; Rajbanshi, S.; Mukherjee, A.; Pradhan, M. K.; Basu, P.; Pal, S.; Nanal, V.; Shrivastava, A.; Saha, S.; Pillay, R. G.

    2016-05-01

    Total fusion (TF) excitation function has been measured for the system 7Li + 64Ni at the energies near the Coulomb barrier of the system. The evaporation residue (ER) cross sections have been estimated through the online detection of characteristic γ-rays of the ERs. The summed ER cross sections yielding the experimental TF cross section have been compared with the theoretical one dimensional barrier penetration model (1DBPM) prediction. The measured and the model cross sections are very close to each other at above barrier energies. However, an enhancement of the experimental TF cross section with respect to the 1DBPM prediction is observed at below barrier energies. Coupled channels (CC) calculation with inelastic excitations alone could not explain the enhancement. The origin of the enhancement is identified as due to the enhanced population of the αxn channels.

  15. A relativistic time-dependent density functional study of the excited states of the mercury dimer

    SciTech Connect

    Kullie, Ossama E-mail: ossama.kullie@unistra.fr

    2014-01-14

    In previous works on Zn{sub 2} and Cd{sub 2} dimers we found that the long-range corrected CAMB3LYP gives better results than other density functional approximations for the excited states, especially in the asymptotic region. In this paper, we use it to present a time-dependent density functional (TDDFT) study for the ground-state as well as the excited states corresponding to the (6s{sup 2} + 6s6p), (6s{sup 2} + 6s7s), and (6s{sup 2} + 6s7p) atomic asymptotes for the mercury dimer Hg{sub 2}. We analyze its spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian as implemented in DIRAC-PACKAGE. A comparison with the literature is given as far as available. Our result is excellent for the most of the lower excited states and very encouraging for the higher excited states, it shows generally good agreements with experimental results and outperforms other theoretical results. This enables us to give a detailed analysis of the spectrum of the Hg{sub 2} including a comparative analysis with the lighter dimers of the group 12, Cd{sub 2}, and Zn{sub 2}, especially for the relativistic effects, the spin-orbit interaction, and the performance of CAMB3LYP and is enlightened for similar systems. The result shows, as expected, that spinfree Hamiltonian is less efficient than Dirac-Coulomb Hamiltonian for systems containing heavy elements such as Hg{sub 2}.

  16. Recasting wave functions into valence bond structures: A simple projection method to describe excited states.

    PubMed

    Racine, Julien; Hagebaum-Reignier, Denis; Carissan, Yannick; Humbel, Stéphane

    2016-03-30

    A method is proposed to obtain coefficients and weights of valence bond (VB) determinants from multi configurational wave functions. This reading of the wave functions can apply to ground states as well as excited states. The method is based on projection operators. Both energetic and overlap-based criteria are used to assess the quality of the resulting VB wave function. The approach gives a simple access to a VB rewriting for low-lying states, and it is applied to the allyl cation, to the allyl radical and to the ethene (notably to the V-state). For these states, large overlap between VB and multi reference wave functions are easily obtained. The approach proves to be useful to propose an interpretation of the nature of the V-state of ethene. PMID:26786547

  17. Excited-state nuclear forces on adiabatic potential-energy surfaces by time-dependent density-functional theory

    NASA Astrophysics Data System (ADS)

    Haruyama, Jun; Suzuki, Takahiro; Hu, Chunping; Watanabe, Kazuyuki

    2012-01-01

    We present a simple and computationally efficient method to calculate excited-state nuclear forces on adiabatic potential-energy surfaces (APES) from linear-response time-dependent density-functional theory within a real-space framework. The Casida ansatz, which has been validated for computing first-order nonadiabatic couplings in previous studies, was applied to the calculation of the excited-state forces. Our method is validated by the consistency of results in the lower excited states, which reproduce well those obtained by the numerical derivative of each APES. We emphasize the usefulness of this technique by demonstrating the excited-state molecular-dynamics simulation.

  18. A density functional theory study of arsenic immobilization by the Al(iii)-modified zeolite clinoptilolite.

    PubMed

    Awuah, Joel B; Dzade, Nelson Y; Tia, Richard; Adei, Evans; Kwakye-Awuah, Bright; Richard A Catlow, C; de Leeuw, Nora H

    2016-04-20

    We present density functional theory calculations of the adsorption of arsenic acid (AsO(OH)3) and arsenous acid (As(OH)3) on the Al(iii)-modified natural zeolite clinoptilolite under anhydrous and hydrated conditions. From our calculated adsorption energies, we show that adsorption of both arsenic species is favorable (associative and exothermic) under anhydrous conditions. When the zeolite is hydrated, adsorption is less favourable, with the water molecules causing dissociation of the arsenic complexes, although exothermic adsorption is still observed for some sites. The strength of interaction of the arsenic complexes is shown to depend sensitively on the Si/Al ratio in the Al(iii)-modified clinoptilolite, which decreases as the Si/Al ratio increases. The calculated large adsorption energies indicate the potential of Al(iii)-modified clinoptilolite for arsenic immobilization. PMID:27052997

  19. RNA Polymerase III Advances: Structural and tRNA Functional Views.

    PubMed

    Arimbasseri, Aneeshkumar G; Maraia, Richard J

    2016-06-01

    RNA synthesis in eukaryotes is divided among three RNA polymerases (RNAPs). RNAP III transcribes hundreds of tRNA genes and fewer additional short RNA genes. We survey recent work on transcription by RNAP III including an atomic structure, mechanisms of action, interactions with chromatin and retroposons, and a conserved link between its activity and a tRNA modification that enhances mRNA decoding. Other new work suggests important mechanistic connections to oxidative stress, autoimmunity and cancer, embryonic stem cell pluripotency, and tissue-specific developmental effects. We consider that, for some of its complex functions, variation in RNAP III activity levels lead to nonuniform changes in tRNAs that can shift the translation profiles of key codon-biased mRNAs with resultant phenotypes or disease states. PMID:27068803

  20. Development and Validation of the Korean Rome III Questionnaire for Diagnosis of Functional Gastrointestinal Disorders

    PubMed Central

    Song, Kyung Ho; Min, Byung-Hoon; Youn, Young Hoon; Choi, Kee Don; Keum, Bo Ra; Huh, Kyu Chan

    2013-01-01

    Background/Aims A self-report questionnaire is frequently used to measure symptoms reliably and to distinguish patients with functional gastrointestinal disorders (FGIDs) from those with other conditions. We produced and validated a cross-cultural adaptation of the Rome III questionnaire for diagnosis of FGIDs in Korea. Methods The Korean version of the Rome III (Rome III-K) questionnaire was developed through structural translational processes. Subsequently, reliability was measured by a test-retest procedure. Convergent validity was evaluated by comparing self-reported questionnaire data with the subsequent completion of the questionnaire by the physician based on an interview and with the clinical diagnosis. Concurrent validation using the validated Korean version of the Short Form-36 Health Survey (SF-36) was adopted to demonstrate discriminant validity. Results A total of 306 subjects were studied. Test-retest reliability was good, with a median Cronbach's α value of 0.83 (range, 0.71-0.97). The degree of agreement between patient-administered and physician-administered questionnaires to diagnose FGIDs was excellent; the κ index was 0.949 for irritable bowel syndrome, 0.883 for functional dyspepsia and 0.927 for functional heartburn. The physician's clinical diagnosis of functional dyspepsia showed the most marked discrepancy with that based on the self-administered questionnaire. Almost all SF-36 domains were impaired in participants diagnosed with one of these FGIDs according to the Rome III-K. Conclusions We developed the Rome III-K questionnaire though structural translational processes, and it revealed good test-retest reliability and satisfactory construct validity. These results suggest that this instrument will be useful for clinical and research assessments in the Korean population. PMID:24199012

  1. Evolution of peripheral nerve function in humans: novel insights from motor nerve excitability

    PubMed Central

    Farrar, Michelle A; Park, Susanna B; Lin, Cindy S-Y; Kiernan, Matthew C

    2013-01-01

    While substantial alterations in myelination and axonal growth have been described during maturation, their interactions with the configuration and activity of axonal membrane ion channels to achieve impulse conduction have not been fully elucidated. The present study utilized axonal excitability techniques to compare the changes in nerve function across healthy infants, children, adolescents and adults. Multiple excitability indices (stimulus–response curve, strength–duration time constant, threshold electrotonus, current–threshold relationship and recovery cycle) combined with conventional neurophysiological measures were investigated in 57 subjects (22 males, 35 females; age range 0.46–24 years), stimulating the median motor nerve at the wrist. Maturational changes in conduction velocity were paralleled by significant alterations in multiple excitability parameters, similarly reaching steady values in adolescence. Maturation was accompanied by reductions in threshold (P < 0.005) and rheobase (P= 0.001); depolarizing and hyperpolarizing electrotonus progressively reduced (P < 0.001), or ‘fanned-in’; resting current–threshold slope increased (P < 0.0001); accommodation to depolarizing currents prolonged (P < 0.0001); while greater threshold changes in refractoriness (P= 0.001) and subexcitability (P < 0.01) emerged. Taken together, the present findings suggest that passive membrane conductances and the activity of K+ conductances decrease with formation of the axo-glial junction and myelination. In turn, these functional alterations serve to enhance the efficiency and speed of impulse conduction concurrent with the acquisition of motor skills during childhood, and provide unique insight into the evolution of postnatal human peripheral nerve function. Significantly, these findings bring the dynamics of axonal development to the clinical domain and serve to further illuminate pathophysiological mechanisms that occur during development. PMID:23006483

  2. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.

    PubMed

    Herbert, John M; Zhang, Xing; Morrison, Adrian F; Liu, Jie

    2016-05-17

    Single-excitation methods, namely, configuration interaction singles and time-dependent density functional theory (TDDFT), along with semiempirical versions thereof, represent the most computationally affordable electronic structure methods for describing electronically excited states, scaling as [Formula: see text] absent further approximations. This relatively low cost, combined with a treatment of electron correlation, has made TDDFT the most widely used excited-state quantum chemistry method over the past 20+ years. Nevertheless, certain inherent problems (beyond just the accuracy of this or that exchange-correlation functional) limit the utility of traditional TDDFT. For one, it affords potential energy surfaces whose topology is incorrect in the vicinity of any conical intersection (CI) that involves the ground state. Since CIs are the conduits for transitions between electronic states, the TDDFT description of photochemistry (internal conversion and intersystem crossing) is therefore suspect. Second, the [Formula: see text] cost can become prohibitive in large systems, especially those that involve multiple electronically coupled chromophores, for example, the antennae structures of light-harvesting complexes or the conjugated polymers used in organic photovoltaics. In such cases, the smallest realistic mimics might already be quite large from the standpoint of ab initio quantum chemistry. This Account describes several new computational methods that address these problems. Topology around a CI can be rigorously corrected using a "spin-flip" version of TDDFT, which involves an α → β spin-flipping transition in addition to occupied → virtual excitation of one electron. Within this formalism, singlet states are generated via excitation from a high-spin triplet reference state, doublets from a quartet, etc. This provides a more balanced treatment of electron correlation between ground and excited states. Spin contamination is problematic away from the

  3. Excitation Function for the 74Se(18O,p3n) Reaction

    SciTech Connect

    Gates, Jacklyn; Dragojevic, Irena; Dvorak, Jan; Ellison, Paul; Gregorich, Kenneth; Stavsetra, Liv; Nitsche, Heino

    2009-02-02

    The 74Se(18O,p3n)88gNb excitation function was measured and a maximum cross section of 495+-5 mb was observed at and 18O energy of 74.0 MeV. Experimental cross sections were compared to theoretical calculations using the computer code ALICE-91 and the values were found to be in good agreement. The half life of 88gNb was determined to be around 14.56+-0.11 min.

  4. Enantioselective excited-state quenching of racemic Tb (III) and Eu (III) Tris (pyridine-2,6-dicarboxylate) by vitamin B 12 derivatives

    NASA Astrophysics Data System (ADS)

    Meskers, Stefan C. J.; Dekkers, Harry P. J. M.

    1999-08-01

    Enantioselectivity in the dynamic quenching of the luminescence of the Δ and Λ enantiomers of racemic Tb(III)(pyridine-2,6-dicarboxylate=DPA) 33- and Eu(DPA) 33- by a series of corrinoids is demonstrated by time resolved luminescence and circular-polarization-of-luminescence (CPL) spectroscopy. Studied are cyanocobalamin (vitamin B 12), aquacobalamin (B 12a) and its conjugated base hydroxocobalamin (HOCbl), dicyanocobinamide ((CN) 2Cbi) and the heptamethyl ester of dicyanocobyrinic acid ((CN) 2Cby(OMe) 7). For this set of quenchers (Q), the diastereomeric quenching rate constants ( kqΔ and kqΛ) are reported together with the degree of enantioselectivity Eq=( kqΔ- kqΛ)/( kqΔ+ kqΛ). In the systems with Tb, values of the average rate constant kqavg(=( kqΔ+ kqΛ)/2) are 1.0, 2.9 and 0.53 10 8 M -1 s -1 for CNCbl, (CN) 2Cbi, (CN) 2Cby(OMe) 7 with Eq=-0.24, -0.20, +0.01 (standard error of Eq is 0.01). The quenching by B 12a is strongly dependent on pH and ionic strength ( I); when I=12 mM we find kqavg=5.3, Eq=-0.23 at pH 6.7 and kqavg=1.3, Eq=-0.27 at pH 8.9. Corresponding rates for Eu are 0.41, 27, 3.4 10 7 M -1 s -1 and for B 12a, 7.3 and 1.2 10 7 M -1 s -1, corresponding values for Eq -0.27, -0.29, +0.02, -0.21 and -0.29. The quenching reaction is modeled as a pre-equilibrium involving the formation of an encounter complex (association constant K) followed by the actual electronic energy transfer step (rate ket). By relating the quenching data with molecular structure it is argued that the binding in the encounter complex involves two hydrogen bonds between the uncoordinated carboxylate oxygen atom of two DPA ligands of Ln(DPA) 33- and two amide groups of the corrinoid, presumably involving the a and g, the a and b, or the b and g side chains. For some corrinoid/Ln(DPA) 33- complexes the association constants and enantioselectivities in the ground state are known (Spectrochimica Acta 55A (1999) 1837-1855), which allows for an estimate of the average rate of

  5. Comparison between Theoretical Calculation and Experimental Results of Excitation Functions for Production of Relevant Biomedical Radionuclides

    SciTech Connect

    Menapace, E.; Birattari, C.; Bonardi, M.L.; Groppi, F.; Morzenti, S.; Zona, C.

    2005-05-24

    The radionuclide production for biomedical applications has been brought up in the years, as a special nuclear application, at INFN LASA Laboratory, particularly in co-operation with the JRC-Ispra of EC. Mainly scientific aspects concerning radiation detection and the relevant instruments, the measurements of excitation functions of the involved nuclear reactions, the requested radiochemistry studies and further applications have been investigated. On the side of the nuclear data evaluations, based on nuclear model calculations and critically selected experimental data, the appropriate competence has been developed at ENEA Division for Advanced Physics Technologies. A series of high specific activity accelerator-produced radionuclides in no-carrier-added (NCA) form, for uses in metabolic radiotherapy and for PET radiodiagnostics, are investigated. In this work, last revised measurements and model calculations are reviewed for excitation functions of natZn(d,X)64Cu, 66Ga reactions, referring to irradiation experiments at K=38 variable energy Cyclotron of JRC-Ispra. Concerning the reaction data for producing 186gRe and 211At/211gPo (including significant emission spectra) and 210At, most recent and critically selected experimental results are considered and discussed in comparison with model calculations paying special care to pre-equilibrium effects estimate and to the appropriate overall parameterization. Model calculations are presented for 226Ra(p,2n)225Ac reaction, according to the working program of the ongoing IAEA CRP on the matter.

  6. Comparison between Theoretical Calculation and Experimental Results of Excitation Functions for Production of Relevant Biomedical Radionuclides

    NASA Astrophysics Data System (ADS)

    Menapace, E.; Birattari, C.; Bonardi, M. L.; Groppi, F.; Morzenti, S.; Zona, C.

    2005-05-01

    The radionuclide production for biomedical applications has been brought up in the years, as a special nuclear application, at INFN LASA Laboratory, particularly in co-operation with the JRC-Ispra of EC. Mainly scientific aspects concerning radiation detection and the relevant instruments, the measurements of excitation functions of the involved nuclear reactions, the requested radiochemistry studies and further applications have been investigated. On the side of the nuclear data evaluations, based on nuclear model calculations and critically selected experimental data, the appropriate competence has been developed at ENEA Division for Advanced Physics Technologies. A series of high specific activity accelerator-produced radionuclides in no-carrier-added (NCA) form, for uses in metabolic radiotherapy and for PET radiodiagnostics, are investigated. In this work, last revised measurements and model calculations are reviewed for excitation functions of natZn(d,X)64Cu, 66Ga reactions, referring to irradiation experiments at K=38 variable energy Cyclotron of JRC-Ispra. Concerning the reaction data for producing 186gRe and 211At/211gPo (including significant emission spectra) and 210At, most recent and critically selected experimental results are considered and discussed in comparison with model calculations paying special care to pre-equilibrium effects estimate and to the appropriate overall parameterization. Model calculations are presented for 226Ra(p,2n)225Ac reaction, according to the working program of the ongoing IAEA CRP on the matter.

  7. Measurement of excitation functions in alpha-induced reactions on yttrium

    NASA Astrophysics Data System (ADS)

    Shahid, Muhammad; Kim, Kwangsoo; Naik, Haladhara; Zaman, Muhammad; Kim, Guinyun; Yang, Sung-Chul; Song, Tae-Young

    2015-01-01

    The excitation functions of 89g,m,90,91m,92mNb,88,89Zr, and 87g,m,88,90m,91mY from alpha-induced reactions on 89Y were measured from their respective threshold to 45 MeV by using a stacked-foil activation technique at the MC-50 cyclotron of the Korean Institute of Radiological and Medical Sciences. The results were compared with the earlier reported data as well as with the theoretical values obtained from the TENDL-2013 library based on the TALYS1.6 code. Our measurements in the energy region from the threshold energy to 45 MeV are in general good agreement with the other experimental data and calculated results. The integral yields for thick target of the produced radionuclides were also deduced from their measured cross sections and the stopping power of 89Y. The measured excitation functions find importance in various practical applications including nuclear medicine and improvement of nuclear model calculations.

  8. Excitation function of elastic pp scattering from a unitarily extended Bialas-Bzdak model

    NASA Astrophysics Data System (ADS)

    Nemes, F.; Csörgő, T.; Csanád, M.

    2015-05-01

    The Bialas-Bzdak model of elastic proton-proton scattering assumes a purely imaginary forward scattering amplitude, which consequently vanishes at the diffractive minima. We extended the model to arbitrarily large real parts in a way that constraints from unitarity are satisfied. The resulting model is able to describe elastic pp scattering not only at the lower ISR energies but also at √ {s} = 7 TeV in a statistically acceptable manner, both in the diffractive cone and in the region of the first diffractive minimum. The total cross-section as well as the differential cross-section of elastic proton-proton scattering is predicted for the future LHC energies of √ {s} = 13, 14, 15 TeV and also to 28 TeV. A nontrivial, significantly nonexponential feature of the differential cross-section of elastic proton-proton scattering is analyzed and the excitation function of the nonexponential behavior is predicted. The excitation function of the shadow profiles is discussed and related to saturation at small impact parameters.

  9. Synthesis and functionalization of monodisperse near-ultraviolet and visible excitable multifunctional Eu3+, Bi3+:REVO4 nanophosphors for bioimaging and biosensing applications

    NASA Astrophysics Data System (ADS)

    Escudero, Alberto; Carrillo-Carrión, Carolina; Zyuzin, Mikhail V.; Ashraf, Sumaira; Hartmann, Raimo; Núñez, Nuria O.; Ocaña, Manuel; Parak, Wolfgang J.

    2016-06-01

    Near-ultraviolet and visible excitable Eu- and Bi-doped NPs based on rare earth vanadates (REVO4, RE = Y, Gd) have been synthesized by a facile route from appropriate RE precursors, europium and bismuth nitrate, and sodium orthovanadate, by homogeneous precipitation in an ethylene glycol/water mixture at 120 °C. The NPs can be functionalized either by a one-pot synthesis with polyacrylic acid (PAA) or by a Layer-by-Layer approach with poly(allylamine hydrochloride) (PAH) and PAA. In the first case, the particle size can also be tuned by adjusting the amount of PAA. The Eu- Bi-doped REVO4 based nanophosphors show the typical red luminescence of Eu(iii), which can be excited through an energy transfer process from the vanadate anions, resulting in a much higher luminescence intensity in comparison to the direct excitation of the europium cations. The incorporation of Bi into the REVO4 structure shifts the original absorption band of the vanadate anions towards longer wavelengths, giving rise to nanophosphors with an excitation maximum at 342 nm, which can also be excited in the visible range. The suitability of such nanophosphors for bioimaging and biosensing applications, as well as their colloidal stability in different buffer media of biological interest, their cytotoxicity, their degradability at low pH, and their uptake by HeLa cells have been evaluated. Their suitability for bioimaging and biosensing applications is also demonstrated.Near-ultraviolet and visible excitable Eu- and Bi-doped NPs based on rare earth vanadates (REVO4, RE = Y, Gd) have been synthesized by a facile route from appropriate RE precursors, europium and bismuth nitrate, and sodium orthovanadate, by homogeneous precipitation in an ethylene glycol/water mixture at 120 °C. The NPs can be functionalized either by a one-pot synthesis with polyacrylic acid (PAA) or by a Layer-by-Layer approach with poly(allylamine hydrochloride) (PAH) and PAA. In the first case, the particle size can also be

  10. Visualization of molecular fluorescence point spread functions via remote excitation switching fluorescence microscopy

    NASA Astrophysics Data System (ADS)

    Su, Liang; Lu, Gang; Kenens, Bart; Rocha, Susana; Fron, Eduard; Yuan, Haifeng; Chen, Chang; van Dorpe, Pol; Roeffaers, Maarten B. J.; Mizuno, Hideaki; Hofkens, Johan; Hutchison, James A.; Uji-I, Hiroshi

    2015-02-01

    The enhancement of molecular absorption, emission and scattering processes by coupling to surface plasmon polaritons on metallic nanoparticles is a key issue in plasmonics for applications in (bio)chemical sensing, light harvesting and photocatalysis. Nevertheless, the point spread functions for single-molecule emission near metallic nanoparticles remain difficult to characterize due to fluorophore photodegradation, background emission and scattering from the plasmonic structure. Here we overcome this problem by exciting fluorophores remotely using plasmons propagating along metallic nanowires. The experiments reveal a complex array of single-molecule fluorescence point spread functions that depend not only on nanowire dimensions but also on the position and orientation of the molecular transition dipole. This work has consequences for both single-molecule regime-sensing and super-resolution imaging involving metallic nanoparticles and opens the possibilities for fast size sorting of metallic nanoparticles, and for predicting molecular orientation and binding position on metallic nanoparticles via far-field optical imaging.

  11. ["The Roman criteria-III" and syndrome of functional (gastroduodenal) dyspepsia].

    PubMed

    Tsimmerman, Ia S

    2008-01-01

    Renovated criteria of syndrome of functional dyspepsia (SFD) in the light of "The Roman criteria--III" (2006): definition, prevalence, disputable terminological questions, problem of etiology and pathogenesis; are represented in the article. Revised clinical variants of SFD, differential diagnostics between SFD and irritable intestine syndrome and gastroesophageal reflux disease; are considered. Substantiation of state-of-the-art methods of SFD therapy are given. PMID:18494290

  12. Benchmarking DFT and TD-DFT Functionals for the Ground and Excited States of Hydrogen-Rich Peptide Radicals.

    PubMed

    Riffet, Vanessa; Jacquemin, Denis; Cauët, Emilie; Frison, Gilles

    2014-08-12

    We assess the pros and cons of a large panel of DFT exchange-correlation functionals for the prediction of the electronic structure of hydrogen-rich peptide radicals formed after electron attachment on a protonated peptide. Indeed, despite its importance in the understanding of the chemical changes associated with the reduction step, the question of the attachment site of an electron and, more generally, of the reduced species formed in the gas phase through electron-induced dissociation (ExD) processes in mass spectrometry is still a matter of debate. For hydrogen-rich peptide radicals in which several positive groups and low-lying π* orbitals can capture the incoming electron in ExD, inclusion of full Hartree-Fock exchange at long-range interelectronic distance is a prerequisite for an accurate description of the electronic states, thereby excluding several popular exchange-correlation functionals, e.g., B3LYP, M06-2X, or CAM-B3LYP. However, we show that this condition is not sufficient by comparing the results obtained with asymptotically correct range-separated hybrids (M11, LC-BLYP, LC-BPW91, ωB97, ωB97X, and ωB97X-D) and with reference CASSCF-MRCI and EOM-CCSD calculations. The attenuation parameter ω significantly tunes the spin density distribution and the excited states vertical energies. The investigated model structures, ranging from methylammonium to hexapeptide, allow us to obtain a description of the nature and energy of the electronic states, depending on (i) the presence of hydrogen bond(s) around the cationic site(s), (ii) the presence of π* molecular orbitals (MOs), and (iii) the selected DFT approach. It turns out that, in the present framework, LC-BLYP and ωB97 yields the most accurate results. PMID:26588300

  13. Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory.

    PubMed

    Yang, Yanqiu; Fang, Yu; Liu, Jun; Hu, Shiyuan; Hu, Sheng; Yang, Liang; Wang, Dawei; Zhang, Huabei; Luo, Shunzhong

    2015-07-01

    Extraction complexes of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands have been studied, primarily using density functional theory (DFT). The same accuracies and optimized structural geometries were obtained whether optimization of the [ML2(NO3)](2+) complexes was performed at the B3LYP/6-31G(d)/RECP or the MP2/6-31G(d)/RECP level of theory. Calculations carried out at the B3LYP/6-311G(d, p)/RECP level of theory indicated that solvation does not favor the formation of these complexes. Moreover, the ΔGg and ΔGsolv values for the reactions leading to the formation of [LnL2(NO3)](2+) complexes were seen to decrease with increasing atomic number of the lanthanide (from Eu to Tb to Tm). In addition, when a strongly hydrophobic benzo[e][1,2,4]triazine group was created in each ligand, ligand selectivity for actinides/lanthanides in acidic media improved. Even greater ligand selectivity for actinides/lanthanides in acidic media was obtained when a 5,6-diphenyl-1,2,4-triazine group was created in each ligand instead of a benzo[e][1,2,4]triazine group. Vibrational analysis and NMR spectroscopic analysis were also performed on all of the studied ligands and the metal complexes that included them. Further in-depth investigations should be undertaken in this field. PMID:26141789

  14. Identification and functional prediction of mitochondrial complex III and IV mutations associated with glioblastoma

    PubMed Central

    Lloyd, Rhiannon E.; Keatley, Kathleen; Littlewood, D. Timothy J.; Meunier, Brigitte; Holt, William V.; An, Qian; Higgins, Samantha C.; Polyzoidis, Stavros; Stephenson, Katie F.; Ashkan, Keyoumars; Fillmore, Helen L.; Pilkington, Geoffrey J.; McGeehan, John E.

    2015-01-01

    Background Glioblastoma (GBM) is the most common primary brain tumor in adults, with a dismal prognosis. Treatment is hampered by GBM's unique biology, including differential cell response to therapy. Although several mitochondrial abnormalities have been identified, how mitochondrial DNA (mtDNA) mutations contribute to GBM biology and therapeutic response remains poorly described. We sought to determine the spectrum of functional complex III and IV mtDNA mutations in GBM. Methods The complete mitochondrial genomes of 10 GBM cell lines were obtained using next-generation sequencing and combined with another set obtained from 32 GBM tissues. Three-dimensional structural mapping and analysis of all the nonsynonymous mutations identified in complex III and IV proteins was then performed to investigate functional importance. Results Over 200 mutations were identified in the mtDNAs, including a significant proportion with very low mutational loads. Twenty-five were nonsynonymous mutations in complex III and IV, 9 of which were predicted to be functional and affect mitochondrial respiratory chain activity. Most of the functional candidates were GBM specific and not found in the general population, and 2 were present in the germ-line. Patient-specific maps reveal that 43% of tumors carry at least one functional candidate. Conclusions We reveal that the spectrum of GBM-associated mtDNA mutations is wider than previously thought, as well as novel structural-functional links between specific mtDNA mutations, abnormal mitochondria, and the biology of GBM. These results could provide tangible new prognostic indicators as well as targets with which to guide the development of patient-specific mitochondrially mediated chemotherapeutic approaches. PMID:25731774

  15. Excitation spectra and correlation functions of quantum Su-Schrieffer-Heeger models

    NASA Astrophysics Data System (ADS)

    Weber, Manuel; Assaad, Fakher F.; Hohenadler, Martin

    2015-06-01

    We study one-dimensional Su-Schrieffer-Heeger (SSH) models with quantum phonons using a continuous-time quantum Monte Carlo method. Within statistical errors, we obtain identical results for the SSH model with acoustic phonons, and a related model with a coupling to an optical bond phonon mode. Based on this agreement, we first study the Peierls metal-insulator transition of the spinless SSH model, and relate it to the Kosterlitz-Thouless transition of a spinless Luttinger liquid. In the Peierls phase, the spectral functions reveal the single-particle and charge gap, and a central peak related to long-range order. For the spinful SSH model, which has a dimerized ground state for any nonzero coupling, we reveal a symmetry-related degeneracy of spin and charge excitations, and the expected spin and charge gaps as well as a central peak. Finally, we study the SSH-U V model with electron-phonon and electron-electron interaction. We observe a Mott phase with critical spin and bond correlations at weak electron-phonon coupling, and a Peierls phase with gapped spin excitations at strong coupling. We relate our findings to the extended Hubbard model, and discuss the physical origin of the agreement between optical and acoustic phonons.

  16. A simple and rapid method for direct determination of Al(III) based on the enhanced resonance Rayleigh scattering of hemin-functionalized graphene-Al(III) system

    NASA Astrophysics Data System (ADS)

    Ling, Yu; Chen, Ling Xiao; Dong, Jiang Xue; Li, Nian Bing; Luo, Hong Qun

    2016-03-01

    A novel method for direct determination of Al(III) by using hemin-functionalized graphene (H-GO) has been established based on the enhancement of resonance Rayleigh scattering (RRS) intensity. The characteristics of RRS spectra, the optimum reaction conditions, and the reaction mechanism have been investigated. In this experiment, the Al(III) would exist in sol-gel Al(OH)3 species under the condition of pH 5.9 in aqueous solutions. When H-GO existed in the solution, the sol-gel Al(OH)3 would react with H-GO and result in enhancement of RRS intensity, owing to the enhanced hydrophobicity of H-GO surface. Therefore, a simple and rapid sensor for Al(III) was developed. The increased intensity of RRS is directly proportional to the concentration of Al(III) in the range of 10 nM-6 μM, along with a detection limit of 0.87 nM. Moreover, the sensor has been applied to determination of Al(III) concentration in real water and aspirin tablet samples with satisfactory results. Therefore, the proposed method is promising as an effective means for selective and sensitive determination of Al(III).

  17. Density functional theory studies of actinide(III) motexafins (An-Motex2+, An = Ac, Cm, Lr). Structure, stability, and comparison with lanthanide(III) motexafins.

    PubMed

    Cao, Xiaoyan; Li, Quansong; Moritz, Anna; Xie, Zhizhong; Dolg, Michael; Chen, Xuebo; Fang, Weihai

    2006-04-17

    Newly developed relativistic energy-consistent 5f-in-core actinide pseudopotentials and corresponding (7s6p5d1f)/[5s4p3d1f] basis sets in the segmented contraction scheme, combined with density functional theory methods, have been used to study the molecular structure and chemical properties of selected actinide(III) motexafins (An-Motex2+, An = Ac, Cm, Lr). Structure and stability are discussed, and a comparison to the lanthanide(III) motexafins (Ln-Motex2+, Ln = La, Gd, Lu) is made. The actinide element is found to reside above the mean N5 motexafin plane, and the larger the cation, the greater the observed out-of-plane displacement. It is concluded that the actinium(III), curium(III), and lawrencium(III) cations are tightly bound to the macrocyclic skeleton, yielding stable structures. However, the calculated metal-ligand gas-phase binding energy for An-Motex2+ is about 1-2 eV lower than that of Ln-Motex2+, implying a lower stability of An-Motex2+ compared to Ln-Motex2+. Results including solvent effects imply that Ac-Motex2+ is the most stable complex in aqueous solution and should be the best candidate for experimentalists to get stable actinide(III) motexafin complexes. PMID:16602805

  18. The optical luminosity function of gamma-ray bursts deduced from ROTSE-III observations

    SciTech Connect

    Cui, X. H.; Wu, X. F.; Wei, J. J.; Yuan, F.; Zheng, W. K.; Liang, E. W.; Akerlof, C. W.; McKay, T. A.; Ashley, M. C. B.; Flewelling, H. A.; Göǧüş, E.; Güver, T.; Kızıloǧlu, Ü.; Pandey, S. B.; Rykoff, E. S.; Rujopakarn, W.; Schaefer, B. E.; Wheeler, J. C.; Yost, S. A. E-mail: xfwu@pmo.ac.cn E-mail: fang.yuan@anu.edu.au E-mail: lew@gxu.edu.cn

    2014-11-10

    We present the optical luminosity function (LF) of gamma-ray bursts (GRBs) estimated from a uniform sample of 58 GRBs from observations with the Robotic Optical Transient Search Experiment III (ROTSE-III). Our GRB sample is divided into two sub-samples: detected afterglows (18 GRBs) and those with upper limits (40 GRBs). We derive R-band fluxes for these two sub-samples 100 s after the onset of the burst. The optical LFs at 100 s are fitted by assuming that the co-moving GRB rate traces the star formation rate. While fitting the optical LFs using Monte Carlo simulations, we take into account the detection function of ROTSE-III. We find that the cumulative distribution of optical emission at 100 s is well described by an exponential rise and power-law decay, a broken power law,and Schechter LFs. A single power-law (SPL) LF, on the other hand, is ruled out with high confidence.

  19. Spin contamination-free N-electron wave functions in the excitation-based configuration interaction treatment

    NASA Astrophysics Data System (ADS)

    Alcoba, Diego R.; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E.; Oña, Ofelia B.; Capuzzi, Pablo

    2016-07-01

    This work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in these schemes. The procedure guarantees the construction of N-electron wave functions which are eigenfunctions of the spin-squared operator S ˆ 2 , avoiding any spin contamination. Our treatment is based on the evaluation of the excitation level of the determinants by means of the expectation value of an excitation operator formulated in terms of spin-free replacement operators. We report numerical determinations of energies and < S ˆ 2 > expectation values, arising from our proposal as well as from traditional configuration interaction methods, in selected open-shell systems, in order to compare the behavior of these procedures and their computational costs.

  20. Spin contamination-free N-electron wave functions in the excitation-based configuration interaction treatment.

    PubMed

    Alcoba, Diego R; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E; Oña, Ofelia B; Capuzzi, Pablo

    2016-07-01

    This work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in these schemes. The procedure guarantees the construction of N-electron wave functions which are eigenfunctions of the spin-squared operator Sˆ(2), avoiding any spin contamination. Our treatment is based on the evaluation of the excitation level of the determinants by means of the expectation value of an excitation operator formulated in terms of spin-free replacement operators. We report numerical determinations of energies and 〈Sˆ(2)〉 expectation values, arising from our proposal as well as from traditional configuration interaction methods, in selected open-shell systems, in order to compare the behavior of these procedures and their computational costs. PMID:27394101

  1. Density Functional Theory of Structural and Electronic Properties of III-N Semiconductors

    SciTech Connect

    Guerel, H. Hakan; Akinci, Oezden; Uenlue, Hilmi

    2010-11-01

    In this wok, we present the density functional theory (DFT) calculations of cubic III-N based semiconductors by using the full potential linear augmented plane-wave method plus local orbitals as implemented in the WIEN2k code. Our aim is to predict the pressure effect on structural and electronic properties of III-N binaries and ternaries. Results are given for structural properties (e.g., lattice constant, elastic constants, bulk modulus, and its pressure derivative) and electronic properties (e.g., band structure, density of states, band gaps and band widths) of GaAs, GaN, AlN, and InN binaries and GaAsN ternaries. The proposed model uses GGA exchange-correlation potential to determine band gaps of semiconductors at {Gamma}, L and X high symmetry points of Brillouin zone. The results are found in good agreement with available experimental data for structural and electronic properties of these semiconductors.

  2. Excitation functions of parameters in Erlang distribution, Schwinger mechanism, and Tsallis statistics in RHIC BES program

    NASA Astrophysics Data System (ADS)

    Gao, Li-Na; Liu, Fu-Hu; Lacey, Roy A.

    2016-05-01

    Experimental results of the transverse-momentum distributions of φ mesons and Ω hyperons produced in gold-gold (Au-Au) collisions with different centrality intervals, measured by the STAR Collaboration at different energies (7.7, 11.5, 19.6, 27, and 39 GeV) in the beam energy scan (BES) program at the relativistic heavy-ion collider (RHIC), are approximately described by the single Erlang distribution and the two-component Schwinger mechanism. Moreover, the STAR experimental transverse-momentum distributions of negatively charged particles, produced in Au-Au collisions at RHIC BES energies, are approximately described by the two-component Erlang distribution and the single Tsallis statistics. The excitation functions of free parameters are obtained from the fit to the experimental data. A weak softest point in the string tension in Ω hyperon spectra is observed at 7.7 GeV.

  3. Proton and deuteron induced reactions on natGa: Experimental and calculated excitation functions

    NASA Astrophysics Data System (ADS)

    Hermanne, A.; Adam-Rebeles, R.; Tárkányi, F.; Takács, S.; Ditrói, F.

    2015-09-01

    Cross-sections for reactions on natGa, induced by protons (up to 65 MeV) and deuterons (up to 50 MeV), producing γ-emitting radionuclides with half-lives longer than 1 h were measured in a stacked-foil irradiation using thin Ga-Ni alloy (70-30%) targets electroplated on Cu or Au backings. Excitation functions for generation of 68,69Ge, 66,67,68,72Ga and 65,69mZn on natGa are discussed, relative to the monitor reactions natAl(d,x)24,22Na, natAl(p,x)24,22Na, natCu(p,x)62Zn and natNi(p,x)57Ni. The results are compared to our earlier measurements, the scarce literature values and to the results of the code TALYS 1.6 (online database TENDL-2014).

  4. Excited electronic states of MnO4-: Challenges for wavefunction and density functional response theories

    NASA Astrophysics Data System (ADS)

    Almeida, Nuno M. S.; McKinlay, Russell G.; Paterson, Martin J.

    2015-01-01

    The lowest excited electronic states of the permanganate ion MnO4- are calculated using a hierarchy of coupled cluster response approaches, as well as time-dependent density functional theory. It is shown that while full linear response coupled cluster with singles and doubles (or higher) performs well, that permanganate represents a stern test for approximate coupled cluster response models, and that problems can be traced to very large orbital relaxation effects. TD-DFT is reasonably robust although errors around 0.6 eV are still observed. In order to further investigate the strong correlations prevalent in the electronic ground state large-scale RASSCF calculations were also performed. Again very large orbital relaxation in the correlated wavefunction is observed. Although the system can qualitatively be described by a single configuration, multi-reference diagnostic values show that care must be taken in this and similar metal complexes.

  5. Excitation function of (3)He-particle induced nuclear reactions on natural palladium.

    PubMed

    Al-Abyad, M; Tárkányi, F; Ditrói, F; Takács, S

    2014-12-01

    Excitation functions of (3)He-particle induced nuclear reactions on natural palladium were measured using the standard stacked foil technique and high resolution γ-ray spectroscopy. From their threshold energies up to 27MeV, cross-sections for (nat)Pd((3)He,x)(103,104,105,106m,110m,111,112)Ag and (nat)Pd((3)He,x)(104,105,107,111m)Cd reactions were measured. The nuclear model codes TALYS-1.4, and EMPIRE-3.1 were used to describe the formation of these products. The present data were compared to theoretical results and to the available experimental data. Integral yields for some important radioisotopes were determined. PMID:25218461

  6. Effects of intrinsic degrees of freedom in enhancement of sub-barrier fusion excitation function data

    NASA Astrophysics Data System (ADS)

    Gautam, Manjeet Singh

    2015-02-01

    This paper is mainly focused on the limitations of energy independent Woods-Saxon potential and the applicability of energy dependent Woods-Saxon potential (EDWSP) model in conjunction with one-dimensional Wong formula for description of the heavy-ion fusion reactions. The effects of neutron transfer channels and inelastic surface vibrations of colliding nuclei in the enhancement of sub-barrier fusion excitation function data, in the various heavy-ion fusion reactions, have been investigated within the framework of energy independent one-dimensional barrier penetration model, the EDWSP model and the coupled channel code CCFULL. In certain projectile-target combinations, the influences of multi-neutrons transfer between reactants are found to be dominating over the coupling to low lying surface vibrational states. Furthermore, the effects of these dominant degrees of freedom can be simulated by introducing the energy dependence in real part of nucleus-nucleus potential.

  7. The use of coherence functions to determine dynamic excitation sources on launch vehicle payloads

    NASA Technical Reports Server (NTRS)

    Barrett, S.; Halvorson, R. M.

    1979-01-01

    The problem of determining the relative contribution of simultaneous acoustic and mechanical inputs to the response of structures under combined dynamic loads was studied. An analytical technique developed by Bendat for calculating ordinary, partial, and multiple coherence functions, using an iterative nonmatrix approach was applied to data obtained from laboratory tests on a complex structural assembly. Testing was performed in an acoustically 'live' room. Up to three random inputs, having similar spectral content and varying degrees of mutual coherence, and a single output were used. Stationary and nonstationary inputs were used. It was concluded that the technique provided an effective method of identifying sources of dynamic excitation and evaluating their relative contributions to the measured output at structural resonances, for stationary random inputs. An attempt to apply the technique to nonstationary inputs did not yield consistent results.

  8. The Electron Excitation Function of H Lyman-(alpha) from Threshold to 1.8 keV

    NASA Technical Reports Server (NTRS)

    James, G. K.; Slevin, J. A.; Shemansky, D. E.; McConkey, J. W.; Dziczek, D.; Kanik, I.; Ajello, J. M.

    1996-01-01

    The excitation function of prompt Lyman-(alpha) radiation, produced by electron impact excitation of atomic hydrogen, has been measured for the first time over an extended energy range from threshold to 1.8 keV. Measurments were obtained in a crossed-beams experiment using both magnetically confined and electrostatically focused electrons in collision with atomic hydrogen produced by an intense discharge source.

  9. Vestibuloocular reflex of the adult flatfish. III. A species-specific reciprocal pattern of excitation and inhibition.

    PubMed

    Graf, W; Spencer, R; Baker, H; Baker, R

    2001-09-01

    -specific horizontal canal inhibitory pathway exhibits similar electrophysiological and synaptic transmitter profiles as the anterior and posterior canal inhibitory projections to oculomotor and trochlear motoneurons. Electron microscopy showed axosomatic and axodendritic synaptic endings containing spheroidal synaptic vesicles to establish chemical excitatory synaptic contacts characterized by asymmetrical pre/postsynaptic membrane specializations as well as gap junctional contacts consistent with electrotonic coupling. Another type of axosomatic synaptic ending contained pleiomorphic synaptic vesicles forming chemical, presumed inhibitory, synaptic contacts on motoneurons that never included gap junctions. Altogether these data provide electrophysiological, immunohistochemical, and ultrastructural evidence for reciprocal excitatory/inhibitory organization of the novel vestibulooculomotor projections in adult flatfish. The appearance of unique second-order vestibular neurons linking the horizontal canal to vertical oculomotor neurons suggests that reciprocal excitation and inhibition are a fundamental, developmentally linked trait of compensatory eye movement circuits in vertebrates. PMID:11535684

  10. EIWA-III measures of cognitive function in young Puerto Rico patients with epilepsy.

    PubMed

    Narváez Pérez, Karla; Fernández Crespo, Leila; Teresa Miranda, María; Boulón Diaz, Frances

    2013-01-01

    Evaluation and measurement of intelligence contributes significantly to the scientific endeavor of psychology as a science. This study was exploratory and descriptive, with twenty young patients with epilepsy from Puerto Rico of ages between 16-20 years. Compared the execution of a matched group of the normative sample and the group of adults 21 to 64 years with epilepsy belonging to the standardization sample in Puerto Rico. The data was analyzed using descriptive and inferential statistical calculations. Survey results reflect significant differences in the scores of the subtests that make up the intelligence scale EIWA-III. In all measures, the group of participants with epilepsy rate was lower than the reference group. The comparison of scores on the subtests that measure executive functions was analyzed by the working memory index (WMI). Based on the data obtained, the performance in executive functions EIWA-III is significantly lower in participants with epilepsy compared to the reference groups. Analysis of variance/ANOVA showed no significant differences between IQ scale for implementation (F = 8.77) with a probability of 0.001, CI scale (F = 4.35) was 0.01 and verbal scale IQ (F = 2.67) was 0.05 for the group of young patients from 16 to 20 years with epilepsy, their IQ score compared with the normative group on the subscales that comprise the Verbal Scale, Performance and Total rates of IQ trial EIWA-III. In light of these results, the statistically significant differences for each subscale: Verbal IQ, Performance, Total and indexes EIWA-III, suggest that the level of intelligence of sample group, 16 to 20 years old with epilepsy, was below average in comparison with the normative group. The results are consistent with the literature on cognitive neuropsychology and performance of subjects with epileptic diseases. PMID:23767381

  11. Regulation of Postsynaptic Function by the Dementia-Related ESCRT-III Subunit CHMP2B

    PubMed Central

    Chassefeyre, Romain; Martínez-Hernández, José; Bertaso, Federica; Bouquier, Nathalie; Blot, Béatrice; Laporte, Marine; Fraboulet, Sandrine; Couté, Yohann; Devoy, Anny; Isaacs, Adrian M.; Pernet-Gallay, Karin; Fagni, Laurent

    2015-01-01

    The charged multivesicular body proteins (Chmp1–7) are an evolutionarily conserved family of cytosolic proteins that transiently assembles into helical polymers that change the curvature of cellular membrane domains. Mutations in human CHMP2B cause frontotemporal dementia, suggesting that this protein may normally control some neuron-specific process. Here, we examined the function, localization, and interactions of neuronal Chmp2b. The protein was highly expressed in mouse brain and could be readily detected in neuronal dendrites and spines. Depletion of endogenous Chmp2b reduced dendritic branching of cultured hippocampal neurons, decreased excitatory synapse density in vitro and in vivo, and abolished activity-induced spine enlargement and synaptic potentiation. To understand the synaptic effects of Chmp2b, we determined its ultrastructural distribution by quantitative immuno-electron microscopy and its biochemical interactions by coimmunoprecipitation and mass spectrometry. In the hippocampus in situ, a subset of neuronal Chmp2b was shown to concentrate beneath the perisynaptic membrane of dendritic spines. In synaptoneurosome lysates, Chmp2b was stably bound to a large complex containing other members of the Chmp family, as well as postsynaptic scaffolds. The supramolecular Chmp assembly detected here corresponds to a stable form of the endosomal sorting complex required for transport-III (ESCRT-III), a ubiquitous cytoplasmic protein complex known to play a central role in remodeling of lipid membranes. We conclude that Chmp2b-containing ESCRT-III complexes are also present at dendritic spines, where they regulate synaptic plasticity. We propose that synaptic ESCRT-III filaments may function as a novel element of the submembrane cytoskeleton of spines. PMID:25698751

  12. NEAR-IR TWO PHOTON MICROSCOPY IMAGING OF SILICA NANOPARTICLES FUNCTIONALIZED WITH ISOLATED SENSITIZED Yb(III) CENTERS

    SciTech Connect

    Lapadula, Giuseppe; Bourdolle, Adrien; Allouche, Florian; Conley, Matthew P.; Maron, Laurent; Lukens, Wayne W.; Guyot, Yannick; Andraud, Chantal; Brasselet, Sophie; Copé; ret, Christophe; Maury, Olivier; Andersen, Richard A.

    2013-01-12

    Bright nano objects emitting in the near infrared with a maximal cross section of 41.4 x 103 GM (Goppert Mayer), were prepared by implanting ca. 180 4,4 diethylaminostyryl 2,2 bipyridine (DEAS) Yb(III) complexes on the surface of 12 nm silica nanoparticles. The surface complexes ([DEAS Ln SiO2], Ln =Y,Yb) were characterized using IR, solid state NMR, UV Vis, EXAFS spectroscopies in combination with the preparation and characterization of similar molecular analogues by analytical techniques (IR, solution NMR, UV Vis, X ray crystallography) as well as DFT calculations. Starting from the partial dehydroxylation of the silica at 700 C on high vacuum having 0.8 OH.nm 2, the grafting of Ln(N(SiMe3)2)3 generate ≤SiO Ln(N(SiMe3)2)2, which upon thermal step and coordination of the DEAS chromophore yields (≤SiO)3Ln(DEAS). Surface and molecular analogues display similar properties, in terms of DEAS binding constants absorption maxima and luminescence properties (intense emission band assigned to a ligand centered CT fluorescence and life time) in the solid state, consistent with the molecular nature of the surface species. The densely functionalized nanoparticles can be dispersed via ultra-sonication in small ca. 15-20 nm aggregates (1 to 6 elementary particles) that were detected using two photon microscopy imaging at 720 nm excitation, making them promising nano objects for bio imaging.

  13. Single-particle spectroscopy of I-III-VI semiconductor nanocrystals: spectral diffusion and suppression of blinking by two-color excitation

    NASA Astrophysics Data System (ADS)

    Sharma, Dharmendar Kumar; Hirata, Shuzo; Bujak, Lukasz; Biju, Vasudevanpillai; Kameyama, Tatsuya; Kishi, Marino; Torimoto, Tsukasa; Vacha, Martin

    2016-07-01

    Ternary I-III-VI semiconductor nanocrystals have been explored as non-toxic alternatives to II-VI semiconductors for optoelectronic and sensing applications, but large photoluminescence spectral width and moderate brightness restrict their practical use. Here, using single-particle photoluminescence spectroscopy on nanocrystals of (AgIn)xZn2(1-x)S2 we show that the photoluminescence band is inhomogeneously broadened and that size distribution is the dominant factor in the broadening. The residual homogeneous linewidth of individual nanocrystals reaches up to 75% of the ensemble spectral width. Single nanocrystals undergo spectral diffusion which also contributes to the inhomogeneous band. Excitation with two lasers with energies above and below the bandgap reveals coexistence of two emitting donor states within one particle. Spectral diffusion in such particles is due to temporal activation and deactivation of one such state. Filling of a trap state with a lower-energy laser enables optical modulation of photoluminescence intermittency (blinking) and leads to an almost two-fold increase in brightness.Ternary I-III-VI semiconductor nanocrystals have been explored as non-toxic alternatives to II-VI semiconductors for optoelectronic and sensing applications, but large photoluminescence spectral width and moderate brightness restrict their practical use. Here, using single-particle photoluminescence spectroscopy on nanocrystals of (AgIn)xZn2(1-x)S2 we show that the photoluminescence band is inhomogeneously broadened and that size distribution is the dominant factor in the broadening. The residual homogeneous linewidth of individual nanocrystals reaches up to 75% of the ensemble spectral width. Single nanocrystals undergo spectral diffusion which also contributes to the inhomogeneous band. Excitation with two lasers with energies above and below the bandgap reveals coexistence of two emitting donor states within one particle. Spectral diffusion in such particles is due

  14. A multireference density functional approach to the calculation of the excited states of uranium ions

    NASA Astrophysics Data System (ADS)

    Beck, Eric V.

    An accurate and efficient hybrid Density Functional Theory (DFT) and Multireference Configuration Interaction (MRCI) model for computing electronic excitation energies in atoms and molecules was developed. The utility of a hybrid method becomes apparent when ground and excited states of large molecules, clusters of molecules, or even moderately sized molecules containing heavy element atoms are desired. In the case of large systems of lighter elements, the hybrid method brings to bear the numerical efficiency of the DFT method in computing the electron-electron dynamic correlation, while including non-dynamical electronic correlation via the Configuration Interaction (CI) calculation. Substantial reductions in the size of the CI expansion necessary to obtain accurate spectroscopic results are possible in the hybrid method. Where heavy element compounds are of interest, fully relativistic calculations based upon the Dirac Hamiltonian rapidly become computationally prohibitive, as the basis set requirements in four-component calculations increase by a factor of two or more in order to satisfy kinetic balance between the large electronic components and small positronic components, while the size of the MRCI Hamiltonian quadruples with respect to a non-relativistic calculation. In this hybrid method, applications to heavy element compounds such as bromine and uranium were accomplished through the use of relativistic effective core potentials, allowing for the first time both scalar relativistic and spin-orbit effect treatment necessary for the accurate calculation of electronic excitation energies in heavy elements in a Density Functional Theory Multireference Configuration Interaction Hybrid Model (DFT/MRCI) method. This implementation of the original hybrid method, developed by Grimme and Waletzke, was modified to remove inherent spin-multiplicity limitations, as well as reduce the number of free parameters used in the method from five to three. The DFT portion of

  15. Microheterogeneity of antithrombin III: effect of single amino acid substitutions and relationship with functional abnormalities.

    PubMed

    De Stefano, V; Leone, G; Mastrangelo, S; Lane, D A; Girolami, A; de Moerloose, P; Sas, G; Abildgaard, U; Blajchman, M; Rodeghiero, F

    1994-02-01

    Microheterogeneity of antithrombin III (AT-III) was investigated by crossed immunoelectrofocusing (CIEF) on eleven molecular variants. A normal pattern was found in five variants while two different abnormal CIEF patterns were found in the other four and two variants, respectively. Point mutations causing a major pI change (exceeding 4.0) of the amino acid substituted lead to alterations in the overall microheterogeneity. The variants thus substituted share a first type of abnormal CIEF pattern with alterations throughout the pH range, regardless of the location of the mutation (reactive site and adjacent regions or heparin binding region). Minor amino acid pI changes in these regions do not alter the AT-III overall microheterogeneity, whatever the resulting functional defect. However, if the mutation is placed in the region around positions 404 or 429, then even minor changes of the amino acid pI seem able to alter the overall charge, leading to a second type of abnormal CIEF pattern with the main alteration at pH 4.8-4.6. Neuraminidase treatment leads to disappearance of microheterogeneity except for the variants with the Arg393 to Cys substitution. Addition of thrombin induces CIEF modifications specifically related to the functional defect. A normal formation of thrombin-antithrombin complexes induces a shift towards the more acid pH range, whereas in the variants substituted at the reactive site the CIEF pattern is substantially unaffected by thrombin; variants substituted at positions 382-384 show a maximal thrombin-induced increase of the isoforms at pI 4.8-4.6. Therefore mutant antithrombins with different functional abnormalities but sharing a common CIEF pattern were well distinguished.(ABSTRACT TRUNCATED AT 250 WORDS) PMID:8180341

  16. Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange.

    PubMed

    Heßelmann, Andreas

    2015-04-14

    Molecular excitation energies have been calculated with time-dependent density-functional theory (TDDFT) using random-phase approximation Hessians augmented with exact exchange contributions in various orders. It has been observed that this approach yields fairly accurate local valence excitations if combined with accurate asymptotically corrected exchange-correlation potentials used in the ground-state Kohn-Sham calculations. The inclusion of long-range particle-particle with hole-hole interactions in the kernel leads to errors of 0.14 eV only for the lowest excitations of a selection of three alkene, three carbonyl, and five azabenzene molecules, thus surpassing the accuracy of a number of common TDDFT and even some wave function correlation methods. In the case of long-range charge-transfer excitations, the method typically underestimates accurate reference excitation energies by 8% on average, which is better than with standard hybrid-GGA functionals but worse compared to range-separated functional approximations. PMID:26574370

  17. A Polybasic Plasma Membrane Binding Motif in the I-II Linker Stabilizes Voltage-gated CaV1.2 Calcium Channel Function*

    PubMed Central

    Kaur, Gurjot; Pinggera, Alexandra; Ortner, Nadine J.; Lieb, Andreas; Sinnegger-Brauns, Martina J.; Yarov-Yarovoy, Vladimir; Obermair, Gerald J.; Flucher, Bernhard E.; Striessnig, Jörg

    2015-01-01

    L-type voltage-gated Ca2+ channels (LTCCs) regulate many physiological functions like muscle contraction, hormone secretion, gene expression, and neuronal excitability. Their activity is strictly controlled by various molecular mechanisms. The pore-forming α1-subunit comprises four repeated domains (I–IV), each connected via an intracellular linker. Here we identified a polybasic plasma membrane binding motif, consisting of four arginines, within the I-II linker of all LTCCs. The primary structure of this motif is similar to polybasic clusters known to interact with polyphosphoinositides identified in other ion channels. We used de novo molecular modeling to predict the conformation of this polybasic motif, immunofluorescence microscopy and live cell imaging to investigate the interaction with the plasma membrane, and electrophysiology to study its role for Cav1.2 channel function. According to our models, this polybasic motif of the I-II linker forms a straight α-helix, with the positive charges facing the lipid phosphates of the inner leaflet of the plasma membrane. Membrane binding of the I-II linker could be reversed after phospholipase C activation, causing polyphosphoinositide breakdown, and was accelerated by elevated intracellular Ca2+ levels. This indicates the involvement of negatively charged phospholipids in the plasma membrane targeting of the linker. Neutralization of four arginine residues eliminated plasma membrane binding. Patch clamp recordings revealed facilitated opening of Cav1.2 channels containing these mutations, weaker inhibition by phospholipase C activation, and reduced expression of channels (as quantified by ON-gating charge) at the plasma membrane. Our data provide new evidence for a membrane binding motif within the I-II linker of LTCC α1-subunits essential for stabilizing normal Ca2+ channel function. PMID:26100638

  18. A Polybasic Plasma Membrane Binding Motif in the I-II Linker Stabilizes Voltage-gated CaV1.2 Calcium Channel Function.

    PubMed

    Kaur, Gurjot; Pinggera, Alexandra; Ortner, Nadine J; Lieb, Andreas; Sinnegger-Brauns, Martina J; Yarov-Yarovoy, Vladimir; Obermair, Gerald J; Flucher, Bernhard E; Striessnig, Jörg

    2015-08-21

    L-type voltage-gated Ca(2+) channels (LTCCs) regulate many physiological functions like muscle contraction, hormone secretion, gene expression, and neuronal excitability. Their activity is strictly controlled by various molecular mechanisms. The pore-forming α1-subunit comprises four repeated domains (I-IV), each connected via an intracellular linker. Here we identified a polybasic plasma membrane binding motif, consisting of four arginines, within the I-II linker of all LTCCs. The primary structure of this motif is similar to polybasic clusters known to interact with polyphosphoinositides identified in other ion channels. We used de novo molecular modeling to predict the conformation of this polybasic motif, immunofluorescence microscopy and live cell imaging to investigate the interaction with the plasma membrane, and electrophysiology to study its role for Cav1.2 channel function. According to our models, this polybasic motif of the I-II linker forms a straight α-helix, with the positive charges facing the lipid phosphates of the inner leaflet of the plasma membrane. Membrane binding of the I-II linker could be reversed after phospholipase C activation, causing polyphosphoinositide breakdown, and was accelerated by elevated intracellular Ca(2+) levels. This indicates the involvement of negatively charged phospholipids in the plasma membrane targeting of the linker. Neutralization of four arginine residues eliminated plasma membrane binding. Patch clamp recordings revealed facilitated opening of Cav1.2 channels containing these mutations, weaker inhibition by phospholipase C activation, and reduced expression of channels (as quantified by ON-gating charge) at the plasma membrane. Our data provide new evidence for a membrane binding motif within the I-II linker of LTCC α1-subunits essential for stabilizing normal Ca(2+) channel function. PMID:26100638

  19. A New Method To Evaluate Excited States Lifetimes Based on Green's Function: Application to Dye-Sensitized Solar Cells.

    PubMed

    Sulzer, David; Iuchi, Satoru; Yasuda, Koji

    2016-07-12

    Dye-sensitized solar cell (DSSCs) are the promising device for electricity generation. However, the initial stage in which an electron is injected from a dye to the semiconductor has not been precisely understood. Standard quantum chemistry methods cannot handle infinite number of orbitals coming from the band structure of the semiconductor, whereas solid state calculations cannot handle many excited states at a reasonable computational cost. In this regard, we propose a new method to evaluate lifetimes of many excited states of a molecule on a semi-infinite surface. On the basis of the theory of resonance state, the effect of the semi-infinite semiconductor is encoded into the complex self-energy from surface Green's function. The lifetimes of excited states are evaluated through the imaginary part of the self-energy, and the self-energy correction is included into excitation energies obtained from time-dependent density functional theory calculations. This new method is applied to a DSSC system composed of black dye attached to the TiO2 semiconductor, and the computed lifetimes are linked to the natures of excited states and to the surface properties. The present method provides the firm ground for analysis of interplay between many excited states of the dye and band structure of the semiconductor. PMID:27310524

  20. Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

    NASA Astrophysics Data System (ADS)

    Liang, Wenkel; Isborn, Christine M.; Li, Xiaosong

    2009-11-01

    The calculation of doubly excited states is one of the major problems plaguing the modern day excited state workhorse methodology of linear response time dependent Hartree-Fock (TDHF) and density function theory (TDDFT). We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the α and β electrons to achieve the two-electron excited states of minimal basis H2 and HeH+ [C. M. Isborn and X. Li, J. Chem. Phys. 129, 204107 (2008)]. We now extend this method to many electron systems with the use of our Car-Parrinello density matrix search (CP-DMS) with a first-principles fictitious mass method for wave function optimization [X. Li, C. L. Moss, W. Liang, and Y. Feng, J. Chem. Phys. 130, 234115 (2009)]. Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density toward the doubly excited state. The CP-DMS method then converges the density to the nearest stationary state. We present these stationary state doubly excited state energies and properties at the HF and DFT levels for H2, HeH+, lithium hydride, ethylene, and butadiene.

  1. Structure-Based Functional Analyses of Domains II and III of Pseudorabies Virus Glycoprotein H

    PubMed Central

    Böhm, Sebastian W.; Eckroth, Elisa; Backovic, Marija; Klupp, Barbara G.; Rey, Felix A.; Fuchs, Walter

    2014-01-01

    ABSTRACT Enveloped viruses utilize membrane fusion for entry into, and release from, host cells. For entry, members of the Herpesviridae require at least three envelope glycoproteins: the homotrimeric gB and a heterodimer of gH and gL. The crystal structures of three gH homologues, including pseudorabies virus (PrV) gH, revealed four conserved domains. Domain II contains a planar β-sheet (“fence”) and a syntaxin-like bundle of three α-helices (SLB), similar to those found in eukaryotic fusion proteins, potentially executing an important role in gH function. To test this hypothesis, we introduced targeted mutations into the PrV gH gene, which either disrupt the helices of the SLB by introduction of proline residues or covalently join them by artificial intramolecular disulfide bonds between themselves, to the adjacent fence region, or to domain III. Disruption of either of the three α-helices of the SLB (A250P, V275P, V298P) severely affected gH function in in vitro fusion assays and replication of corresponding PrV mutants. Considerable defects in fusion activity of gH, as well as in penetration kinetics and cell-to-cell spread of PrV mutants, were also observed after disulfide linkage of two α-helices within the SLB (A284C-S291C) or between SLB and domain III (H251C-L432C), as well as by insertions of additional cysteine pairs linking fence, SLB, and domain III. In vitro fusion activity of mutated gH could be partly restored by reduction of the artificial disulfide bonds. Our results indicate that the structure and flexibility of the SLB are relevant for the function of PrV gH in membrane fusion. IMPORTANCE Mutational analysis based on crystal structures of proteins is a powerful tool to understand protein function. Here, we continued our study of pseudorabies virus gH, a part of the core fusion machinery of herpesviruses. We previously showed that the “flap” region in domain IV of PrV gH is important for its function. We now demonstrate that mutations

  2. The discrepant kinematics of recombination and collisionally excited lines in NGC 7009 as a function of ionization structure

    NASA Astrophysics Data System (ADS)

    Torres-Peimbert, S.; Richer, M. R.; Georgiev, L.; Arrieta, A.

    2014-10-01

    We have analyzed the kinematics of emission of the planetary nebula NGC 7009 from long slit spectroscopy from the UVES spectrograph at the VLT of ESO. In particular we are interested in comparing lines excited by recombination and collisions with electrons to determine whether similarities or differences could be useful in elucidating the well-known abundance discrepancy derived from them. We construct position-velocity maps for recombination, fluorescence, charge transfer, and collisionally excited lines.We find a plasma component emitting in the C II, N II, O II, and Ne II recombination lines whose kinematics are discrepant: they are incompatible with the ionization structure derived from all other evidence and the kinematics derived from all of these lines are unexpectedly very similar. We found direct evidence for a recombination contribution to [N II] λ5755. Once taken into account, the electron temperatures from [N II], [O III], and [Ne III] agree at a given position and velocity. The electron densities derived from [O II] and [Ar IV] are consistent with direct imaging and the distribution of hydrogen emission. The kinematics of the C II, N II, O II, and Ne II lines does not coincide with the kinematics of the [O III] and [Ne III] forbidden emission, indicating that there is an additional plasma component to the recombination emission that arises from a different volume from that giving rise to the forbidden emission from the parent ions within NGC 7009. Thus, the chemical abundances derived from either type of line are correct only for the plasma component from which they arise. Apart from [N II] λ5755, we find no anomaly with the forbidden lines usually used to determine chemical abundances in ionized nebulae, so the abundances derived from them should be reliable for the medium from which they arise.

  3. A cyclometallated fluorenyl Ir(iii) complex as a potential sensitiser for two-photon excited photodynamic therapy (2PE-PDT).

    PubMed

    Boreham, Elizabeth M; Jones, Lucy; Swinburne, Adam N; Blanchard-Desce, Mireille; Hugues, Vincent; Terryn, Christine; Miomandre, Fabien; Lemercier, Gilles; Natrajan, Louise S

    2015-09-28

    A new Ir(iii) cyclometallated complex bearing a fluorenyl 5-substituted-1,10-phenanthroline ligand ([Ir(ppy)2()][PF6], ppy = 2-phenylpyridine) is presented which exhibits enhanced triplet oxygen sensing properties. The efficacy of this complex to act as a photosensitiser for altering the morphology of C6 Glioma cells that represent malignant nervous tumours has been evaluated. The increased heavy metal effect and related spin-orbit coupling parameters on the photophysical properties of this complex are evidenced by comparison with Ru(ii) analogues. The complex [Ir(ppy)2()][PF6] is shown to exhibit relatively high two-photon absorption efficiencies for the lowest energy MLCT electronic transitions with two-photon absorption cross sections that range from 50 to 80 Goeppert-Mayer units between 750 to 800 nm. Quantum yields for the complex were measured up to 23% and the Stern-Volmer quenching constant, KSV was determined to be 40 bar(-1) in acetonitrile solution, confirming the high efficiency of the complex as a triplet oxygen sensitiser. Preliminary in vitro experiments with C6 Glioma cells treated with [Ir(ppy)2()][PF6], show that the complex is an efficient sensitizer for triplet oxygen, producing cytotoxic singlet oxygen ((1)O2) by two-photon excitation at 740 nm resulting in photodynamic effects that lead to localised cell damage and death. PMID:26289593

  4. Single-particle spectroscopy of I-III-VI semiconductor nanocrystals: spectral diffusion and suppression of blinking by two-color excitation.

    PubMed

    Sharma, Dharmendar Kumar; Hirata, Shuzo; Bujak, Lukasz; Biju, Vasudevanpillai; Kameyama, Tatsuya; Kishi, Marino; Torimoto, Tsukasa; Vacha, Martin

    2016-07-14

    Ternary I-III-VI semiconductor nanocrystals have been explored as non-toxic alternatives to II-VI semiconductors for optoelectronic and sensing applications, but large photoluminescence spectral width and moderate brightness restrict their practical use. Here, using single-particle photoluminescence spectroscopy on nanocrystals of (AgIn)xZn2(1-x)S2 we show that the photoluminescence band is inhomogeneously broadened and that size distribution is the dominant factor in the broadening. The residual homogeneous linewidth of individual nanocrystals reaches up to 75% of the ensemble spectral width. Single nanocrystals undergo spectral diffusion which also contributes to the inhomogeneous band. Excitation with two lasers with energies above and below the bandgap reveals coexistence of two emitting donor states within one particle. Spectral diffusion in such particles is due to temporal activation and deactivation of one such state. Filling of a trap state with a lower-energy laser enables optical modulation of photoluminescence intermittency (blinking) and leads to an almost two-fold increase in brightness. PMID:27376712

  5. Calculation of excitation functions of proton, alpha and deuteron induced reactions for production of medical radioisotopes 122-125I

    NASA Astrophysics Data System (ADS)

    Artun, Ozan; Aytekin, Hüseyin

    2015-02-01

    In this work, the excitation functions for production of medical radioisotopes 122-125I with proton, alpha, and deuteron induced reactions were calculated by two different level density models. For the nuclear model calculations, the Talys 1.6 code were used, which is the latest version of Talys code series. Calculations of excitation functions for production of the 122-125I isotopes were carried out by using the generalized superfluid model (GSM) and Fermi-gas model (FGM). The results have shown that generalized superfluid model is more successful than Fermi-gas model in explaining the experimental results.

  6. [Functional dyspepsia: the past, the present and the Rome III classification].

    PubMed

    Buzás, György Miklós

    2007-08-19

    The author summarizes the historical development of our knowledge about functional dyspepsia and overviews the so-called "road to Rome" process. Between 1988 and 2006, expert committees developed using the Delphi method subsequent classifications of functional gastrointestinal disorders (Rome I-III). The Rome III classification reassessed the diagnostic criteria for functional dyspepsia and distinguished new subgroups as the postprandial distress and epigastric pain syndrome. The rationale for the proposed new classification was based on the inadequacy of prior approaches such as the predominant symptom, the results of factor analyses in tertiary care and in the general population, clinical experience and new observations in the peer-reviewed literature. Epidemiologic data suggest that dyspeptic symptoms date back to the 1730s and their prevalence increased markedly subsequently, remaining the commonest diagnosis even in the endoscopic era. The current worldwide prevalence of functional dyspepsia is 7-45%, with large geographic variations. The role of Helicobacter pylori and Salmonella infection as etiologic factors is discussed. Amongst the pathophysiological features, the recent data on the role of phenotypic changes of acid secretion, alterations of fundic accommodation and antro-duodenal motility and gastric emptying, gastric hypersensitivity and hormonal disturbances are presented, but all these abnormalities are present only in a small part of the patients. The possible role of the polymorphism of alpha-adrenoceptor gene was also raised. The treatment of functional dyspepsia led to equivocal results and the high rate of placebo response makes difficult any interpretation. According to the recent meta-analyses, proton pump inhibitors and H 2 -histamine receptor blockers are superior to placebo. In spite of good results, cisapride was withdrawn in 2004. Eradication of Helicobacter pylori can induce sustained remission in a small but significant minority of

  7. A Functional Curriculum for Teaching Students with Disabilities. Volume III: Functional Academics. Third Edition.

    ERIC Educational Resources Information Center

    Valletutti, Peter J.; And Others

    This third of three manuals providing a curriculum for students with disabilities focuses on the development of functional academic skills. An introductory chapter provides an overview of the curriculum and offers guidelines for developing instructional plans for the following three units of study. Unit 1 is on the development of functional…

  8. THE SDSS-III BARYON OSCILLATION SPECTROSCOPIC SURVEY: THE QUASAR LUMINOSITY FUNCTION FROM DATA RELEASE NINE

    SciTech Connect

    Ross, Nicholas P.; White, Martin; Bailey, Stephen; McGreer, Ian D.; Richards, Gordon T.; Myers, Adam D.; Palanque-Delabrouille, Nathalie; Yeche, Christophe; Strauss, Michael A.; Anderson, Scott F.; Shen, Yue; Swanson, Molly E. C.; Brandt, W. N.; Aubourg, Eric; Bovy, Jo; DeGraf, Colin; Di Matteo, Tiziana; and others

    2013-08-10

    We present a new measurement of the optical quasar luminosity function (QLF), using data from the Sloan Digital Sky Survey-III: Baryon Oscillation Spectroscopic Survey (SDSS-III: BOSS). From the SDSS-III Data Release Nine, a uniform sample of 22,301 i {approx}< 21.8 quasars are selected over an area of 2236 deg{sup 2}, with confirmed spectroscopic redshifts between 2.2 < z < 3.5, filling in a key part of the luminosity-redshift plane for optical quasar studies. The completeness of the survey is derived through simulated quasar photometry, and this completeness estimate is checked using a sample of quasars selected by their photometric variability within the BOSS footprint. We investigate the level of systematics associated with our quasar sample using the simulations, in the process generating color-redshift relations and a new quasar K-correction. We probe the faint end of the QLF to M{sub i} (z = 2.2) Almost-Equal-To -24.5 and see a clear break in the QLF at all redshifts up to z = 3.5. A log-linear relation (in log {Phi}* - M*) for a luminosity evolution and density evolution model is found to adequately describe our data within the range 2.2 < z < 3.5; across this interval the break luminosity increases by a factor of {approx}2.6 while {Phi}* declines by a factor of {approx}8. At z {approx}< 2.2 our data are reasonably well fit by a pure luminosity evolution model, and only a weak signature of ''AGN downsizing'' is seen, in line with recent studies of the hard X-ray luminosity function. We compare our measured QLF to a number of theoretical models and find that models making a variety of assumptions about quasar triggering and halo occupation can fit our data over a wide range of redshifts and luminosities.

  9. Density Functional Theory Modeling of Low-Loss Electron Energy-Loss Spectroscopy in Wurtzite III-Nitride Ternary Alloys.

    PubMed

    Eljarrat, Alberto; Sastre, Xavier; Peiró, Francesca; Estradé, Sónia

    2016-06-01

    In the present work, the dielectric response of III-nitride semiconductors is studied using density functional theory (DFT) band structure calculations. The aim of this study is to improve our understanding of the features in the low-loss electron energy-loss spectra of ternary alloys, but the results are also relevant to optical and UV spectroscopy results. In addition, the dependence of the most remarkable features with composition is tested, i.e. applying Vegard's law to band gap and plasmon energy. For this purpose, three wurtzite ternary alloys, from the combination of binaries AlN, GaN, and InN, were simulated through a wide compositional range (i.e., Al x Ga1-x N, In x Al1-x N, and In x Ga1-x N, with x=[0,1]). For this DFT calculations, the standard tools found in Wien2k software were used. In order to improve the band structure description of these semiconductor compounds, the modified Becke-Johnson exchange-correlation potential was also used. Results from these calculations are presented, including band structure, density of states, and complex dielectric function for the whole compositional range. Larger, closer to experimental values, band gap energies are predicted using the novel potential, when compared with standard generalized gradient approximation. Moreover, a detailed analysis of the collective excitation features in the dielectric response reveals their compositional dependence, which sometimes departs from a linear behavior (bowing). Finally, an advantageous method for measuring the plasmon energy dependence from these calculations is explained. PMID:26868876

  10. Gravitational fragmentation in turbulent primordial gas and the initial mass function of Population III stars

    SciTech Connect

    Clark, Paul C.; Glover, Simon C.O.; Klessen, Ralf S.; Bromm, Volker; /Texas U., Astron. Dept.

    2010-08-25

    We report results from numerical simulations of star formation in the early universe that focus on the dynamical behavior of metal-free gas under different initial and environmental conditions. In particular we investigate the role of turbulence, which is thought to ubiquitously accompany the collapse of high-redshift halos. We distinguish between two main cases: the birth of Population III.1 stars - those which form in the pristine halos unaffected by prior star formation - and the formation of Population III.2 stars - those forming in halos where the gas is still metal free but has an increased ionization fraction. This latter case can arise either from exposure to the intense UV radiation of stellar sources in neighboring halos, or from the high virial temperatures associated with the formation of massive halos, that is, those with masses greater than {approx} 10{sup 8} M{sub {circle_dot}}. We find that turbulent primordial gas is highly susceptible to fragmentation in both cases, even for turbulence in the subsonic regime, i.e. for rms velocity dispersions as low as 20 % of the sound speed. Contrary to our original expectations, fragmentation is more vigorous and more widespread in pristine halos compared to pre-ionized ones. We therefore predict Pop III.1 stars to be on average of somewhat lower mass, and form in larger groups, than Pop III.2 stars. We find that fragment masses cover over two orders of magnitude, indicating that the resulting Population III initial mass function was significantly extended in mass as well. Our results suggest that the details of the fragmentation process depend on the local properties of the turbulent velocity field and hence we expect considerable variations in the resulting stellar mass spectrum in different halos. In particular, the lowest-mass objects in our sample should have survived to the present day and could potentially provide a unique record of the physical conditions of stellar birth in the primordial universe

  11. Pseudomonas syringae type III secretion system effectors: repertoires in search of functions.

    PubMed

    Cunnac, Sébastien; Lindeberg, Magdalen; Collmer, Alan

    2009-02-01

    The ability of Pseudomonas syringae to grow and cause diseases in plants is dependent on the injection of multiple effector proteins into plant cells via the type III secretion system (T3SS). Genome-enabled bioinformatic/experimental methods have comprehensively identified the repertoires of effectors and related T3SS substrates for P. syringae pv. tomato DC3000 and three other sequenced strains. The effector repertoires are diverse and internally redundant. Insights into effector functions are being gained through the construction of mutants lacking one or more effector genes, which may be reduced in growth in planta, and through gain-of-function assays for the ability of single effectors to suppress plant innate immune defenses, manipulate hormone signaling, elicit cell death, and/or display biochemical activities on plant protein targets. PMID:19168384

  12. The discrepant kinematics of recombination and collisionally-excited in NGC7009 as a function of ionization structure

    NASA Astrophysics Data System (ADS)

    Arrieta, A.; Richer, M.; Georgiev, L. N.; Torres-Peimbert, S.

    2014-04-01

    We present spatially- and velocity-resolved echelle spectroscopy for NGC 7009 obtained with the UVES spectrograph at the ESO VLT. We construct position-velocity maps for recombination, fluorescence, charge transfer, and collisionally excited lines. We find a plasma component emitting in the C II, N II, O II, and Ne II recombination lines whose kinematics are discrepant: They are incompatible with the ionization structure derived from all other evidence and the kinematics derived from all of these lines are unexpectedly very similar. We find direct evidence for a recombination contribution to [N II] 5755. Once taken into account, the electron temperatures from [N II], [O III], and [Ne III] agree at a given position and velocity, even though both the [N II] and [O III] temperatures clearly vary. The electron densities derived from [O II] and [Ar IV] are consistent with direct imaging and the distribution of hydrogen emission. The kinematics of the C II, N II, O II, and Ne II lines does not coincide with the kinematics of the [O III] and [Ne III] forbidden emission, indicating that there is an additional plasma component to the recombination emission that arises from a different volume from that giving rise to the forbidden emission from the parent ions within NGC 7009. Thus, the chemical abundances derived from either type of line are correct only for the plasma component from which they arise. Apart from [N II] 5755, we find no anomaly with the forbidden lines usually used to determine chemical abundances in ionized nebulae, so the abundances derived from them should be reliable for the medium from which they arise.

  13. Design and optimization for variable rate selective excitation using an analytic RF scaling function

    NASA Astrophysics Data System (ADS)

    Gai, Neville D.; Zur, Yuval

    2007-11-01

    At higher B0 fields, specific absorption rate (SAR) deposition increases. Due to maximum SAR limitation, slice coverage decreases and/or scan time increases. Conventional selective RF pulses are played out in conjunction with a time independent field gradient. Variable rate selective excitation (VERSE) is a technique that modifies the original RF and gradient waveforms such that slice profile is unchanged. The drawback is that the slice profile for off-resonance spins is distorted. A new VERSE algorithm based on modeling the scaled waveforms as a Fermi function is introduced. It ensures that system related constraints of maximum gradient amplitude and slew rate are not exceeded. The algorithm can be used to preserve the original RF pulse duration while minimizing SAR and peak b1 or to minimize the RF pulse duration. The design is general and can be applied to any symmetrical or asymmetrical RF waveform. The algorithm is demonstrated by using it to (a) minimize the SAR of a linear phase RF pulse, (b) minimize SAR of a hyperbolic secant RF pulse, and (c) minimize the duration of a linear phase RF pulse. Images with a T1-FLAIR (T1 FLuid Attenuated Inversion Recovery) sequence using a conventional and VERSE adiabatic inversion RF pulse are presented. Comparison of images and scan parameters for different anatomies and coils shows increased scan coverage and decreased SAR with the VERSE inversion RF pulse, while image quality is preserved.

  14. Sub-barrier fusion excitation function data and energy dependent Woods-Saxon potential

    NASA Astrophysics Data System (ADS)

    Gautam, Manjeet Singh

    2016-07-01

    This paper analyzed the role of intrinsic degrees of freedom of colliding nuclei in the enhancement of sub-barrier fusion cross-section data of various heavy ion fusion reactions. The influences of inelastic surface vibrations of colliding pairs are found to be dominant and their couplings result in the significantly larger fusion enhancement over the predictions of the one dimensional barrier penetration model at sub-barrier energies. The theoretical calculations are performed by using energy dependent Woods-Saxon potential model (EDWSP model) in conjunction with the one dimensional Wong formula. The effects of dominant intrinsic channels are entertained within framework of the coupled channel calculations obtained by using the code CCFULL. It is quite interesting to note that the energy dependence in Woods-Saxon potential simulates the effects of inelastic surface vibrational states of reactants wherein significantly larger value of diffuseness parameter ranging from a = 0.85 fm to a = 0.95 fm is required to address the observed fusion excitation function data of the various heavy ion fusion reactions.

  15. From the HINDAS Project: Excitation Functions for Residual Nuclide Production by Proton-Induced Reactions

    SciTech Connect

    Michel, R.; Gloris, M.; Protoschill, J.; Uosif, M.A.M.; Weug, M.; Herpers, U.; Kuhnhenn, J.; Kubik, P.-W.; Schumann, D.; Synal, H.-A.; Weinreich, R.; Leya, I.; David, J.C.; Leray, S.; Duijvestijn, M.; Koning, A.; Kelic, A.; Schmidt, K.H.; Cugnon, J.

    2005-05-24

    A survey is given about efforts undertaken during the HINDAS project to investigate the energy dependence of residual nuclide production by proton-induced reactions from thresholds up to 2.6 GeV. For proton-induced reactions, our experiments aimed to further develop and complete the cross-section database that was established by our collaboration in recent years. It was extended to the heavy-target elements Ta, W, Pb, and Bi for energies up to 2.6 GeV. In addition, new measurements for the target element iron were performed up to 2.6 GeV and for natural uranium for energies from 21 MeV to 69 MeV. For the target element lead, a comprehensive set of excitation functions published recently was completed by AMS-measurements of cross sections for the production of the long-lived radionuclides Be-10, Al-26, Cl-36, and I-129 and by mass spectrometric measurements for stable and radioactive rare gas isotopes of He, Ne, Ar, Kr, and Xe. Comprehensive tests of the nuclear-reaction codes TALYS and INCL4+ABLA, which were developed within the HINDAS project, were performed with the new experimental results over the entire energy range.

  16. The excitation functions of 187Re(n,2n) 186m,gRe reactions

    NASA Astrophysics Data System (ADS)

    Huang, Xiao-Long; Kang, Meng-Xiao; Liu, Li-Le; Wang, Ji-Min; Chen, Xiong-Jun

    2016-08-01

    A new value for the emission probability of 137.144 keV γ-rays from 186gRe decay is recommended to be (9.47±0.03)/%. Using this value the measured cross sections for 187Re(n,2n)186mRe and 187Re(n,2n)186gRe reactions around 14 MeV are analyzed, and the cross section for 187Re(n,2n)186m+gRe reaction at 14.8 MeV is (2213±116) mb. The UNF code was adopted to calculate the cross sections for the 187Re(n,2n)186m+gRe reaction below 20 MeV, fitting to the value (2213±116) mb at 14.8 MeV using a set of optimum neutron optical potential parameters which were obtained based on the relevant experimental data of rhenium. The isomeric cross section ratio for the 187Re(n,2n)186m,gRe reaction was analyzed using the V-H method based on nuclear statistical theory. Combining these calculated results, the excitation functions for the 187Re(n,2n)186mRe and 187Re(n,2n)186gRe reactions were obtained. The obtained results are in good agreement with the available experimental data.

  17. Yeast as a Heterologous Model System to Uncover Type III Effector Function

    PubMed Central

    Popa, Crina; Coll, Núria S.; Valls, Marc; Sessa, Guido

    2016-01-01

    Type III effectors (T3E) are key virulence proteins that are injected by bacterial pathogens inside the cells of their host to subvert cellular processes and contribute to disease. The budding yeast Saccharomyces cerevisiae represents an important heterologous system for the functional characterisation of T3E proteins in a eukaryotic environment. Importantly, yeast contains eukaryotic processes with low redundancy and are devoid of immunity mechanisms that counteract T3Es and mask their function. Expression in yeast of effectors from both plant and animal pathogens that perturb conserved cellular processes often resulted in robust phenotypes that were exploited to elucidate effector functions, biochemical properties, and host targets. The genetic tractability of yeast and its amenability for high-throughput functional studies contributed to the success of this system that, in recent years, has been used to study over 100 effectors. Here, we provide a critical view on this body of work and describe advantages and limitations inherent to the use of yeast in T3E research. “Favourite” targets of T3Es in yeast are cytoskeleton components and small GTPases of the Rho family. We describe how mitogen-activated protein kinase (MAPK) signalling, vesicle trafficking, membrane structures, and programmed cell death are also often altered by T3Es in yeast and how this reflects their function in the natural host. We describe how effector structure–function studies and analysis of candidate targeted processes or pathways can be carried out in yeast. We critically analyse technologies that have been used in yeast to assign biochemical functions to T3Es, including transcriptomics and proteomics, as well as suppressor, gain-of-function, or synthetic lethality screens. We also describe how yeast can be used to select for molecules that block T3E function in search of new antibacterial drugs with medical applications. Finally, we provide our opinion on the limitations of S

  18. LOWER EXTREMITY FUNCTIONAL TESTS AND RISK OF INJURY IN DIVISION III COLLEGIATE ATHLETES

    PubMed Central

    Heiderscheit, Bryan C.; Manske, Robert C.; Niemuth, Paul E.; Rauh, Mitchell J.

    2013-01-01

    Purpose/Background: Functional tests have been used primarily to assess an athlete's fitness or readiness to return to sport. The purpose of this prospective cohort study was to determine the ability of the standing long jump (SLJ) test, the single‐leg hop (SLH) for distance test, and the lower extremity functional test (LEFT) as preseason screening tools to identify collegiate athletes who may be at increased risk for a time‐loss sports‐related low back or lower extremity injury. Methods: A total of 193 Division III athletes from 15 university teams (110 females, age 19.1 ± 1.1 y; 83 males, age 19.5 ± 1.3 y) were tested prior to their sports seasons. Athletes performed the functional tests in the following sequence: SLJ, SLH, LEFT. The athletes were then prospectively followed during their sports season for occurrence of low back or LE injury. Results: Female athletes who completed the LEFT in $118 s were 6 times more likely (OR=6.4, 95% CI: 1.3, 31.7) to sustain a thigh or knee injury. Male athletes who completed the LEFT in #100 s were more likely to experience a time‐loss injury to the low back or LE (OR=3.2, 95% CI: 1.1, 9.5) or a foot or ankle injury (OR=6.7, 95% CI: 1.5, 29.7) than male athletes who completed the LEFT in 101 s or more. Female athletes with a greater than 10% side‐to‐side asymmetry between SLH distances had a 4‐fold increase in foot or ankle injury (cut point: >10%; OR=4.4, 95% CI: 1.2, 15.4). Male athletes with SLH distances (either leg) at least 75% of their height had at least a 3‐fold increase (OR=3.6, 95% CI: 1.2, 11.2 for the right LE; OR=3.6, 95% CI: 1.2, 11.2 for left LE) in low back or LE injury. Conclusions: The LEFT and the SLH tests appear useful in identifying Division III athletes at risk for a low back or lower extremity sports injury. Thus, these tests warrant further consideration as preparticipatory screening examination tools for sport injury in this population. Clinical Relevance: The single‐leg hop for

  19. Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation.

    PubMed

    Liu, Jie; Liang, WanZhen

    2011-07-01

    We present the analytical expression and computer implementation for the second-order energy derivatives of the electronic excited state with respect to the nuclear coordinates in the time-dependent density functional theory (TDDFT) with Gaussian atomic orbital basis sets. Here, the Tamm-Dancoff approximation to the full TDDFT is adopted, and therefore the formulation process of TDDFT excited-state Hessian is similar to that of configuration interaction singles (CIS) Hessian. However, due to the replacement of the Hartree-Fock exchange integrals in CIS with the exchange-correlation kernels in TDDFT, many quantitative changes in the derived equations are arisen. The replacement also causes additional technical difficulties associated with the calculation of a large number of multiple-order functional derivatives with respect to the density variables and the nuclear coordinates. Numerical tests on a set of test molecules are performed. The simulated excited-state vibrational frequencies by the analytical Hessian approach are compared with those computed by CIS and the finite-difference method. It is found that the analytical Hessian method is superior to the finite-difference method in terms of the computational accuracy and efficiency. The numerical differentiation can be difficult due to root flipping for excited states that are close in energy. TDDFT yields more exact excited-state vibrational frequencies than CIS, which usually overestimates the values. PMID:21744894

  20. Coupled cluster and density functional studies on geometries and energies of excited C2v states of ozone

    NASA Astrophysics Data System (ADS)

    Grein, Friedrich

    2009-03-01

    The performance of single-determinant methods for finding geometries and energies of excited states is tested on the ozone molecule. Geometries for low-lying singlet and triplet states of ozone were optimized by CCSD(T) and density functional theory (DFT) (with BPW91 functional) methods. DFT geometries were found to lie close to CCSD(T) values. Most CCSD(T) and DFT geometries and energies are in good agreement with available experimental and recent high-level theoretical values, with deviations lying within 0.02 Å, 2°, and 0.3 eV. An exception is the 1 B12 state, having a larger deviation of bond distance and energy. A multiconfigurational treatment is required for this state. DFT geometry optimizations and calculations of vibrational frequencies were extended to higher states, covering over 30 excited states of ozone, with adiabatic excitation energies up to about 6 eV. Calculated harmonic frequencies showed several states, including 1 B12, to be saddle points. Multireference configuration interaction (MRCI) bending potentials for first and second singlet and triplet states were used in verifying the CCSD(T) and DFT geometries and for locating additional minima. For first states, DFT bending potentials are compared with MRCI potentials. As a criterion for the quality of single-determinant geometries and energies of excited states, comparison of their vertical excitation energies with MRCI or time-dependent DFT values is recommended.

  1. Channels Active in the Excitability of Nerves and Skeletal Muscles across the Neuromuscular Junction: Basic Function and Pathophysiology

    ERIC Educational Resources Information Center

    Goodman, Barbara E.

    2008-01-01

    Ion channels are essential for the basic physiological function of excitable cells such as nerve, skeletal, cardiac, and smooth muscle cells. Mutations in genes that encode ion channels have been identified to cause various diseases and disorders known as channelopathies. An understanding of how individual ion channels are involved in the…

  2. A Preliminary Transcranial Magnetic Stimulation Study of Cortical Inhibition and Excitability in High-Functioning Autism and Asperger Disorder

    ERIC Educational Resources Information Center

    Enticott, Peter G.; Rinehart, Nicole J.; Tonge, Bruce J.; Bradshaw, John L.; Fitzgerald, Paul B.

    2010-01-01

    Aim: Controversy surrounds the distinction between high-functioning autism (HFA) and Asperger disorder, but motor abnormalities are associated features of both conditions. This study examined motor cortical inhibition and excitability in HFA and Asperger disorder using transcranial magnetic stimulation (TMS). Method: Participants were diagnosed by…

  3. Aromatic Lateral Substituents Influence the Excitation Energies of Hexaaza Lanthanide Macrocyclic Complexes: A Wave Function Theory and Density Functional Study.

    PubMed

    Rabanal-León, Walter A; Murillo-López, Juliana A; Páez-Hernández, Dayán; Arratia-Pérez, Ramiro

    2015-09-24

    The high interest in lanthanide chemistry, and particularly in their luminescence, has been encouraged by the need of understanding the lanthanide chemical coordination and how the design of new luminescent materials can be affected by this. This work is focused on the understanding of the electronic structure, bonding nature, and optical properties of a set of lanthanide hexaaza macrocyclic complexes, which can lead to potential optical applications. Here we found that the DFT ground state of the open-shell complexes are mainly characterized by the manifold of low lying f states, having small HOMO-LUMO energy gaps. The results obtained from the wave function theory calculations (SO-RASSI) put on evidence the multiconfigurational character of their ground state and it is observed that the large spin-orbit coupling and the weak crystal field produce a strong mix of the ground and the excited states. The electron localization function (ELF) and the energy decomposition analysis (EDA) support the idea of a dative interaction between the macrocyclic ligand and the lanthanide center for all the studied systems; noting that, this interaction has a covalent character, where the d-orbital participation is evidenced from NBO analysis, leaving the f shell completely noninteracting in the chemical bonding. From the optical part we observed in all cases the characteristic intraligand (IL) (π-π*) and ligand to metal charge-transfer (LMCT) bands that are present in the ultraviolet and visible regions, and for the open-shell complexes we found the inherent f-f electronic transitions on the visible and near-infrared region. PMID:26325624

  4. An Efficient Visible and Near-Infrared (NIR) Emitting Sm(III) Metal-Organic Framework (Sm-MOF) Sensitized by Excited-State Intramolecular Proton Transfer (ESIPT) Ligand.

    PubMed

    Chen, Ling; Zhang, Hao; Pan, Mei; Wei, Zhang-Wen; Wang, Hai-Ping; Fan, Ya-Nan; Su, Cheng-Yong

    2016-06-21

    We report herein an unprecedented example of a luminescent Sm(III) metal-organic framework (Sm-MOF), in which both the visible and near-infrared (NIR) emissions of Sm(3+) ions are able to be sensitized by an excited-state intramolecular proton transfer (ESIPT) ligand. Due to the solvent-mediated interchange between enol and keto excited states of the ligand and subsequent energy transfer rate to Sm(3+) ions, the luminescent decay lifetime of the Sm-MOF can be tuned in different solvent-grinding systems. PMID:27140938

  5. Structural and functional characterization of two unusual endonuclease III enzymes from Deinococcus radiodurans.

    PubMed

    Sarre, Aili; Ökvist, Mats; Klar, Tobias; Hall, David R; Smalås, Arne O; McSweeney, Sean; Timmins, Joanna; Moe, Elin

    2015-08-01

    While most bacteria possess a single gene encoding the bifunctional DNA glycosylase Endonuclease III (EndoIII) in their genomes, Deinococcus radiodurans possesses three: DR2438 (DrEndoIII1), DR0289 (DrEndoIII2) and DR0982 (DrEndoIII3). Here we have determined the crystal structures of DrEndoIII1 and an N-terminally truncated form of DrEndoIII3 (DrEndoIII3Δ76). We have also generated a homology model of DrEndoIII2 and measured activity of the three enzymes. All three structures consist of two all α-helical domains, one of which exhibits a [4Fe-4S] cluster and the other a HhH-motif, separated by a DNA binding cleft, similar to previously determined structures of endonuclease III from Escherichia coli and Geobacillus stearothermophilus. However, both DrEndoIII1 and DrEndoIII3 possess an extended HhH motif with extra helical features and an altered electrostatic surface potential. In addition, the DNA binding cleft of DrEndoIII3 seems to be less accessible for DNA interactions, while in DrEndoIII1 it seems to be more open. Analysis of the enzyme activities shows that DrEndoIII2 is most similar to the previously studied enzymes, while DrEndoIII1 seems to be more distant with a weaker activity towards substrate DNA containing either thymine glycol or an abasic site. DrEndoIII3 is the most distantly related enzyme and displays no detectable activity towards these substrates even though the suggested catalytic residues are conserved. Based on a comparative structural analysis, we suggest that the altered surface potential, shape of the substrate-binding pockets and specific amino acid substitutions close to the active site and in the DNA interacting loops may underlie the unexpected differences in activity. PMID:26172070

  6. Different functional modes of p300 in activation of RNA polymerase III transcription from chromatin templates.

    PubMed

    Mertens, Claudia; Roeder, Robert G

    2008-09-01

    Transcriptional coactivators that regulate the activity of human RNA polymerase III (Pol III) in the context of chromatin have not been reported. Here, we describe a completely defined in vitro system for transcription of a human tRNA gene assembled into a chromatin template. Transcriptional activation and histone acetylation in this system depend on recruitment of p300 by general initiation factor TFIIIC, thus providing a new paradigm for recruitment of histone-modifying coactivators. Beyond its role as a chromatin-modifying factor, p300 displays an acetyltransferase-independent function at the level of preinitiation complex assembly. Thus, direct interaction of p300 with TFIIIC stabilizes binding of TFIIIC to core promoter elements and results in enhanced transcriptional activity on histone-free templates. Additional studies show that p300 is recruited to the promoters of actively transcribed tRNA and U6 snRNA genes in vivo. These studies identify TFIIIC as a recruitment factor for p300 and thus may have important implications for the emerging concept that tRNA genes or TFIIIC binding sites act as chromatin barriers to prohibit spreading of silenced heterochromatin domains. PMID:18644873

  7. Different Functional Modes of p300 in Activation of RNA Polymerase III Transcription from Chromatin Templates▿

    PubMed Central

    Mertens, Claudia; Roeder, Robert G.

    2008-01-01

    Transcriptional coactivators that regulate the activity of human RNA polymerase III (Pol III) in the context of chromatin have not been reported. Here, we describe a completely defined in vitro system for transcription of a human tRNA gene assembled into a chromatin template. Transcriptional activation and histone acetylation in this system depend on recruitment of p300 by general initiation factor TFIIIC, thus providing a new paradigm for recruitment of histone-modifying coactivators. Beyond its role as a chromatin-modifying factor, p300 displays an acetyltransferase-independent function at the level of preinitiation complex assembly. Thus, direct interaction of p300 with TFIIIC stabilizes binding of TFIIIC to core promoter elements and results in enhanced transcriptional activity on histone-free templates. Additional studies show that p300 is recruited to the promoters of actively transcribed tRNA and U6 snRNA genes in vivo. These studies identify TFIIIC as a recruitment factor for p300 and thus may have important implications for the emerging concept that tRNA genes or TFIIIC binding sites act as chromatin barriers to prohibit spreading of silenced heterochromatin domains. PMID:18644873

  8. Validation of geophysical excitation functions by a rigorous combination with Earth orientation parameters and gravity field coefficients

    NASA Astrophysics Data System (ADS)

    Heiker, A.; Kutterer, H.

    2010-12-01

    Geophysical excitation functions model the re-distribution of atmospheric, oceanic and hydrologic masses. The change of the mass distribution of the Earth affects polar motion and length of day as well as gravity field coefficients of second degree. As all these quantities are related to the unknown Earth's tensor of inertia, a combined analysis allows to identify inconsistencies between the data and to determine the tensor of inertia. Usually, this physical relation between the Earth rotation parameters, excitation functions and second degree gravity field coefficients which is induced by the tensor of inertia, is not considered. In our study, we rigorously exploit it for the independent mutual validation based on least-squares estimation including variance-covariance component estimation. The functional model is based on the well known linear approximation of the Euler-Liouville equation. The construction of an appropriate stochastic model is hindered in practice due to insufficient knowledge on variances and covariances. Here, the missing stochastic information is determined empirically by analyzing the input data. Improved Earth orientation parameters, second degree gravity field coefficients and improved excitation functions are obtained as estimation results. Furthermore the unknown tensor of inertia is determined. The observation residuals indicate the degree of mutual consistency of the data. We give a short overview of our adjustment model. We present and discuss some results obtained from two different oceanic and atmospheric excitations (NCEP + ECCO and ECMWF + OMCT). The analysis and discussion of the resulting estimated excitation functions is emphasized. The work regarding the mutual validation is performed within the project P9 “Combined analysis and validation of Earth rotation models and observations” of the Research Unit FOR 584 (“Earth rotation and global dynamic processes”) which is funded by the German research funding organization DFG.

  9. Bi-exponential decay of Eu(III) complexed by Suwannee River humic substances: spectroscopic evidence of two different excited species.

    PubMed

    Reiller, Pascal E; Brevet, Julien

    2010-02-01

    The bi-exponential luminescence decay of europium (III) complexed by Suwannee River fulvic acid (SRFA) and humic acid (SRHA), is studied in time-resolved luminescence spectroscopy using two different gratings at varying delay after the laser pulse, increasing accumulation time in order to obtain comparable signals. The two hypotheses found in the literature to interpret this bi-exponential decay are (i) a back transfer from the metal to the triplet state of the organic ligand and (ii) the radiative decay of two different excited species. It is shown that evolutions of the (5)D(0)-->(7)F(0) and (5)D(0)-->(7)F(2) luminescent transitions are occurring between 10 and 300 micros delay. First, the (5)D(0)-->(7)F(0) transition is decreasing relative to the (5)D(0)-->(7)F(1) showing a slightly greater symmetry of the 'slow' component, and is also slightly red shifted. Second, a slight modification of the (5)D(0)-->(7)F(2) transition is also evidencing a slightly different ligand field splitting. No significant modification of the (5)D(0)-->(7)F(1) magnetic dipole, which is less susceptible to symmetry changes, is noted in line with expectations. The (5)D(0)-->(7)F(0) transitions are adjusted with either one or two components. The use of a simple component fit seems to be well adapted for representing an average comportment of these heterogeneous compounds, and a two-component fit constrained by the bi-exponential decay parameters and accumulation times yields in the proposition of the spectra for the fast and slow components. PMID:20022291

  10. Excitation function of the 60Ni(p ,γ )61Cu reaction from threshold to 16 MeV

    NASA Astrophysics Data System (ADS)

    Uddin, M. S.; Sudár, S.; Spahn, I.; Shariff, M. A.; Qaim, S. M.

    2016-04-01

    Excitation function of the reaction 60Ni(p ,γ )61Cu was measured via the activation technique in the energy range of 1.3-16.0 MeV using a low-energy accelerator and a small cyclotron. The results are comparable to those previously obtained via prompt γ counting. In addition excitation functions of the more common competing 60Ni(p ,n )60Cu and 60Ni(p ,α )57Co reactions were also measured. Theoretical calculations on proton-induced reactions on 60Ni were performed using the nuclear model code talys. The results suggest that near the threshold of the reaction the compound nucleus mechanism dominates. Thereafter the contribution of direct interactions becomes rather strong, especially between 4 and 6 MeV, i.e., just below the threshold of the 60Ni(p ,n )60Cu reaction. The cross section at the maximum of the excitation function of each of the three reactions, namely, 60Ni(p ,γ )61Cu,60Ni(p ,n )60Cu , and 60Ni(p ,α )57Co , amounts to 2, 320, and 85 mb, respectively. The (p ,n ) reaction is thus the most commonly occurring process, and the (p ,γ ) reaction is the weakest, possibly due to higher probability of particle emission than γ-ray emission from the highly excited intermediate nucleus 61Cu formed in the interaction of a proton with the target nucleus 60Ni.

  11. Structure and Function of the Type III Secretion System of Pseudomonas aeruginosa

    PubMed Central

    Galle, Marlies; Carpentier, Isabelle; Beyaert, Rudi

    2012-01-01

    Pseudomonas aeruginosa is a dangerous pathogen particularly because it harbors multiple virulence factors. It causes several types of infection, including dermatitis, endocarditis, and infections of the urinary tract, eye, ear, bone, joints and, of particular interest, the respiratory tract. Patients with cystic fibrosis, who are extremely susceptible to Pseudomonas infections, have a bad prognosis and high mortality. An important virulence factor of P. aeruginosa, shared with many other gram-negative bacteria, is the type III secretion system, a hollow molecular needle that transfers effector toxins directly from the bacterium into the host cell cytosol. This complex macromolecular machine works in a highly regulated manner and can manipulate the host cell in many different ways. Here we review the current knowledge of the structure of the P. aeruginosa T3SS, as well as its function and recognition by the immune system. Furthermore, we describe recent progress in the development and use of therapeutic agents targeting the T3SS. PMID:23305368

  12. Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine.

    PubMed

    Fischer, Sean A; Cramer, Christopher J; Govind, Niranjan

    2016-04-01

    Optical-limiting materials are capable of attenuating light to protect delicate equipment from high-intensity light sources. Phthalocyanines have attracted a lot of attention for optical-limiting applications due to their versatility and large nonlinear absorption. With excited-state absorption (ESA) being the primary mechanism for optical limiting behavior in phthalocyanines, the ability to tune the optical absorption of ground and excited states in phthalocyanines would allow for the development of advanced optical limiters. We recently developed a method for the calculation of ESA based on real-time time-dependent density functional theory propagation of an excited-state density. In this work, we apply the approach to zinc phthalocyanine, demonstrating the ability of our method to efficiently identify the optical limiting potential of a molecular complex. PMID:27007445

  13. Excited states of ReO4-: A comprehensive time-dependent relativistic density functional theory study

    NASA Astrophysics Data System (ADS)

    Xu, Wenhua; Ma, Jianyi; Peng, Daoling; Zou, Wenli; Liu, Wenjian; Staemmler, Volker

    2009-02-01

    The perrhenate anion, ReO4-, is taken as a showcase of heavy transition metal complexes, to examine the performance of time-dependent relativistic density functional linear response theory for electronic excitations, which is based on a newly proposed exact two-component Hamiltonian resulting from the symmetrized elimination of the small component. In total 30 scalar and 63 spinor excited states are investigated and the results are grossly in good agreement with those by the singles and doubles coupled-cluster linear response theory. It is found that only a few scalar states of 3T1 and 3T2 symmetries are split significantly by the spin-orbit coupling, whereas only those excited states involving the Rydberg-type virtual orbital are affected by the solvent effects. The nature of the optical absorption spectra is also highlighted.

  14. 14 CFR Section 11 - Functional Classification-Operating Expenses of Group II and Group III Air Carriers

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 14 Aeronautics and Space 4 2010-01-01 2010-01-01 false Functional Classification-Operating... ACCOUNTS AND REPORTS FOR LARGE CERTIFICATED AIR CARRIERS Profit and Loss Classification Section 11 Functional Classification—Operating Expenses of Group II and Group III Air Carriers 5100Flying Operations....

  15. Selective Synthesis of Isoquinolines by Rhodium(III)-Catalyzed C-H/N-H Functionalization with α-Substituted Ketones.

    PubMed

    Li, Jie; Zhang, Zhao; Tang, Mengyao; Zhang, Xiaolei; Jin, Jian

    2016-08-01

    A rhodium(III)-catalyzed C-H/N-H bond functionalization for the synthesis of 1-aminoisoquinolines from aryl amidines and α-MsO/TsO/Cl ketones was achieved under mild reaction conditions. Thus, this approach provides a practical method for the site-selective synthesis of various synthetically valuable isoquinolines with wide functional group tolerance. PMID:27441726

  16. Excitation functions for the helium-ion-induced fission of holmium and erbium

    SciTech Connect

    Iyer, R.H.; Pandey, A.K.; Kalsi, P.C.; Sharma, R.C. )

    1991-12-01

    Excitation functions for the helium-ion-induced fission of holmium ({ital Z}=67) and erbium ({ital Z}=68) in the energy range 34--70 MeV were measured using lexan polycarbonate plastic as the fission fragment track detector. By analyzing the data in terms of the statistical model expression for {Gamma}{sub {ital f}}/{Gamma}{sub {ital n}}, the ratio of the fission width to neutron emission width, the fission barriers of the compound nuclei {sup 1}{sub 69}{sup 69}Tm and {sup 17}{sub 70}{sup 1.3}Yb were determined to be 29.8{plus minus}3 and 27.8{plus minus}3 MeV, respectively. The corresponding values for the fission level density parameter were found to be {ital a}{sub {ital f}}={ital A}/12 and {ital A}/13, respectively. The uncertainties shown in the fission barriers allow for inclusion of other values derived from reasonable upper and lower limits of {ital a}{sub {ital f}} values of {ital A}/8 to {ital A}/20. The measured fission barriers compare very well with the shell-corrected liquid-drop barriers of Myers and Swiatecki. The present measurements extend the range of low-{ital Z} elements which are away from the closed-shell region and which are studied at these medium energies. The results are compared with similar data available in the literature which bring out some interesting correlations and trends in the fission properties, viz., fission barriers and level density parameters of low-{ital Z} elements.

  17. Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance

    NASA Astrophysics Data System (ADS)

    Liu, Jie; Liang, WanZhen

    2011-11-01

    The paper presents the formalism, implementation, and performance of the analytical approach for the excited-state Hessian in the time-dependent density functional theory (TDDFT) that extends our previous work [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011)] on the analytical Hessian in TDDFT within Tamm-Dancoff approximation (TDA) to full TDDFT. In contrast to TDA-TDDFT, an appreciable advantage of full TDDFT is that it maintains the oscillator strength sum rule, and therefore yields more precise results for the oscillator strength and other related physical quantities. For the excited-state harmonic vibrational frequency calculation, however, full TDDFT does not seem to be advantageous since the numerical tests demonstrate that the accuracy of TDDFT with and without TDA are comparable to each other. As a common practice, the computed harmonic vibrational frequencies are scaled by a suitable scale factor to yield good agreement with the experimental fundamental frequencies. Here we apply both the optimized ground-state and excited-state scale factors to scale the calculated excited-state harmonic frequencies and find that the scaling decreases the root-mean-square errors. The optimized scale factors derived from the excited-state calculations are slightly smaller than those from the ground-state calculations.

  18. Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory.

    PubMed

    Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia

    2014-09-10

    Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G(0)W(0). Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more. PMID:25135665

  19. Theoretical study of excited states of DNA base dimers and tetramers using optimally tuned range-separated density functional theory.

    PubMed

    Sun, Haitao; Zhang, Shian; Zhong, Cheng; Sun, Zhenrong

    2016-03-15

    Excited states of various DNA base dimers and tetramers including Watson-Crick H-bonding and stacking interactions have been investigated by time-dependent density functional theory using nonempirically tuned range-separated exchange (RSE) functionals. Significant improvements are found in the prediction of excitation energies and oscillator strengths, with results comparable to those of high-level coupled-cluster (CC) models (RI-CC2 and EOM-CCSD(T)). The optimally-tuned RSE functional significantly outperforms its non-tuned (default) version and widely-used B3LYP functional. Compared to those high-level CC benchmarks, the large mean absolute deviations of conventional functionals can be attributed to their inappropriate amount of exact exchange and large delocalization errors which can be greatly eliminated by tuning approach. Furthermore, the impacts of H-bonding and π-stacking interactions in various DNA dimers and tetramers are analyzed through peak shift of simulated absorption spectra as well as corresponding change of absorption intensity. The result indicates the stacking interaction in DNA tetramers mainly contributes to the hypochromicity effect. The present work provides an efficient theoretical tool for accurate prediction of optical properties and excited states of nucleobase and other biological systems. © 2015 Wiley Periodicals, Inc. PMID:26666212

  20. Immunotoxic effects of the color additive caramel color III: immune function studies in rats.

    PubMed

    Houben, G F; Penninks, A H; Seinen, W; Vos, J G; Van Loveren, H

    1993-01-01

    Administration of the color additive caramel color III (AC) may cause a reduction in total white blood cell counts in rats due to reduced lymphocyte counts. Beside lymphopenia, several other effects in rat have been described. The effects are caused by the imidazole derivative 2-acetyl-4(5)-(1,2,3,4-tetrahydroxybutyl)imidazole (THI) and occur in rats fed a diet low in vitamin B6. In the present paper, immune function studies on AC and THI with rats fed a diet low, but not deficient in vitamin B6 are presented and discussed. Rats were exposed to 0.4 or 4% AC or to 5.72 ppm THI in drinking water during and for 28 days prior to the start of immune function assays. Resistance to Trichinella spiralis was examined in an oral infection model and clearance of Listeria monocytogenes upon an intravenous infection was studied. In addition, natural cell-mediated cytotoxicity of splenic and nonadherent peritoneal cells and the antibody response to sheep red blood cells were studied. From the results it is concluded that exposure of rats to AC or THI influenced various immune function parameters. Thymus-dependent immunity was suppressed, while parameters of the nonspecific resistance were also affected, as shown by a decreased natural cell-mediated cytotoxicity in the spleen and an enhanced clearance of L. monocytogenes. PMID:8432426

  1. A Functional Threshold for Long-Term Use of Hand and Arm Function Can Be Determined: Predictions From a Computational Model and Supporting Data From the Extremity Constraint-Induced Therapy Evaluation (EXCITE) Trial

    PubMed Central

    Han, Cheol E.; Wolf, Steven L.; Arbib, Michael A.; Winstein, Carolee J.

    2009-01-01

    Background Although spontaneous use of the more-affected arm and hand after stroke is an important determinant of participation and quality of life, a number of patients exhibit decreases in use following rehabilitative therapy. A previous neurocomputational model predicted that if the dose of therapy is sufficient to bring performance above a certain threshold, training can be stopped. Objective The aim of this study was to test the hypothesis that there exists a threshold for function of the paretic arm and hand after therapy. If function is above this threshold, spontaneous use will increase in the months following therapy. In contrast, if function is below this threshold, spontaneous use will decrease. Methods New computer simulations are presented showing that changes in arm use following therapy depend on a performance threshold. This prediction was tested by reanalyzing the data from the Extremity Constraint-Induced Therapy Evaluation (EXCITE) trial, a phase III randomized controlled trial in which participants received constraint-induced movement therapy for 2 weeks and were tested both 1 week and 1 year after therapy. Results The results demonstrate that arm and hand function measured immediately after therapy predicts, on average, the long-term change of arm use. Above a functional threshold, use improves. Below this threshold, use decreases. Limitations The reanalysis of the EXCITE trial data provides a “group” threshold above which a majority of patients, but not all, improve spontaneously. A goal of future research is to provide the means to assess when patients reach their individual threshold. Conclusion Understanding of the causal and nonlinear relationship between limb function and daily use is important for the future development of cost-effective interventions and prevention of “rehabilitation in vain.” PMID:19797304

  2. Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory.

    PubMed

    Sato, Shunsuke A; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro

    2015-12-14

    We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases. PMID:26671367

  3. Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

    NASA Astrophysics Data System (ADS)

    Sato, Shunsuke A.; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro

    2015-12-01

    We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

  4. Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

    SciTech Connect

    Sato, Shunsuke A.; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro

    2015-12-14

    We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

  5. A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

    NASA Astrophysics Data System (ADS)

    Grimme, Stefan

    2013-06-01

    Two approximations in the Tamm-Dancoff density functional theory approach (TDA-DFT) to electronically excited states are proposed which allow routine computations for electronic ultraviolet (UV)- or circular dichroism (CD) spectra of molecules with 500-1000 atoms. Speed-ups compared to conventional time-dependent DFT (TD-DFT) treatments of about two to three orders of magnitude in the excited state part at only minor loss of accuracy are obtained. The method termed sTDA ("s" for simplified) employs atom-centered Löwdin-monopole based two-electron repulsion integrals with the asymptotically correct 1/R behavior and perturbative single excitation configuration selection. It is formulated generally for any standard global hybrid density functional with given Fock-exchange mixing parameter ax. The method performs well for two standard benchmark sets of vertical singlet-singlet excitations for values of ax in the range 0.2-0.6. The mean absolute deviations from reference data are only 0.2-0.3 eV and similar to those from standard TD-DFT. In three cases (two dyes and one polypeptide), good mutual agreement between the electronic spectra (up to 10-11 eV excitation energy) from the sTDA method and those from TD(A)-DFT is obtained. The computed UV- and CD-spectra of a few typical systems (e.g., C60, two transition metal complexes, [7]helicene, polyalanine, a supramolecular aggregate with 483 atoms and about 7000 basis functions) compare well with corresponding experimental data. The method is proposed together with medium-sized double- or triple-zeta type atomic-orbital basis sets as a quantum chemical tool to investigate the spectra of huge molecular systems at a reliable DFT level.

  6. Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states

    NASA Astrophysics Data System (ADS)

    Senjean, Bruno; Knecht, Stefan; Jensen, Hans Jørgen Aa.; Fromager, Emmanuel

    2015-07-01

    Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: use of range separation and use of the slope of the linearly interpolated ensemble energy, rather than orbital energies. The range-separated approach is appealing, as it enables the rigorous formulation of a multideterminant state-averaged DFT method. In the exact theory, the short-range density functional, which complements the long-range wave-function-based ensemble energy contribution, should vary with the ensemble weights even when the density is held fixed. This weight dependence ensures that the range-separated ensemble energy varies linearly with the ensemble weights. When the (weight-independent) ground-state short-range exchange-correlation functional is used in this context, curvature appears, thus leading to an approximate weight-dependent excitation energy. In order to obtain unambiguous approximate excitation energies, we propose to interpolate linearly the ensemble energy between equiensembles. It is shown that such a linear interpolation method (LIM) can be rationalized and that it effectively introduces weight dependence effects. As proof of principle, the LIM has been applied to He, Be, and H2 in both equilibrium and stretched geometries as well as the stretched HeH+ molecule. Very promising results have been obtained for both single (including charge transfer) and double excitations with spin-independent short-range local and semilocal functionals. Even at the Kohn-Sham ensemble DFT level, which is recovered when the range-separation parameter is set to 0, LIM performs better than standard time-dependent DFT.

  7. Preparation of amino-Fe(III) functionalized mesoporous silica for synergistic adsorption of tetracycline and copper.

    PubMed

    Zhang, Ziyang; Liu, Huijuan; Wu, Liyuan; Lan, Huachun; Qu, Jiuhui

    2015-11-01

    Finding effective methods for simultaneous removal of antibiotics and heavy metals has attracted increasing concern since both of them are frequently detected in aquatic environments. In this study, a novel mesoporous silica adsorbent (Fe-N,N-SBA15) contained dual-functional groups was synthesized by first grafting di-amino groups on SBA15, and then coordinating Fe(III) onto the adsorbent. The adsorbent was then used in the synchronous elimination of tetracycline (TC) and Cu(II) from water, which was deeply studied by solution pH, kinetics, equilibriums in sole and binary systems. It was found that the adsorbent had high affinity for both TC and Cu(II) and synergistic effects on the adsorption were found. The solution pH remarkably affected the adsorption due to pH-dependent speciation of TC, Cu(II), TC-Cu(II) complex and the surface properties of the adsorbent. Increasing adsorption amount of TC and Cu(II) on the adsorbent could be attributed to the formation of complex TC-Cu(II) bridging or the stronger affinity of the adsorbent for the TC-Cu(II) complex than that for TC or Cu(II) separately. FT-IR and XPS studies revealed that Fe(III) and amino groups on the adsorbent were complexed with the amide of TC and Cu(II), respectively. The recyclabilities of the adsorbent were also evaluated and the Fe-N,N-SBA15 exhibited good reusability for TC and Cu(II) removal. This study shows guidelines and offers an innovative, effective method for the synergistic removal of antibiotics and heavy metals from aquatic environments. PMID:26218342

  8. Enhanced cardiovascular function and energy level by a novel chromium (III)-supplement.

    PubMed

    Thirunavukkarasu, Mahesh; Penumathsa, Sureshvarma; Juhasz, Bela; Zhan, Lijun; Bagchi, Manashi; Yasmin, Taharat; Shara, Michael A; Thatte, Hemant S; Bagchi, Debasis; Maulik, Nilanjana

    2006-01-01

    The impetus for the novel Energy Formula (EF) which combines the niacin-bound chromium (III) (0.45%) (NBC), standardized extract of Withania somnifera extracts (10.71%), caffeine (22.76%), D-ribose (10.71%) and selected amino acids such as phenylalanine, taurine and glutamine (55.37%) was based on the knowledge of the cardioprotective potentials of the Withania somnifera extract, caffeine and D-ribose as well as their abilities to increase energy levels and the abilities of amino acids to increase the muscle mass and energy levels. The effect of oral supplementation of EF on the safety, myocardial energy levels and cardioprotective ability were investigated in an ischemic-reperfused myocardium model in both male and female Sprague-Dawley rats over 90 days trial period. At the completion of 90 days, the EF-treated male and female rats gained 9.4% and 3.1% less body weights, respectively, as compared to their corresponding control groups. No significant difference was found in the levels of lipid peroxidation and activities of hepatic Aspartate transaminase, Alanine transaminase and Alkaline phosphatase in EF treatment when compared with control animals. The male and female rat hearts were subjected to 30 min of global ischemia followed by 2 h of reperfusion at 30 and 90 days of EF treatment. Cardiovascular functions including heart rate, coronary flow, aortic flow, dp/dt(max), left ventricular developed pressure (LVDP) and infarct size were monitored. The levels of myocardial adenosine triphosphate (ATP), creatine phosphate (CP), phospho-adenosine monophosphate kinase (p-AMPK) levels, were analyzed at the end of 30 and 90 days of treatment. Significant improvement was observed in all parameters in the EF treatment groups as compared to their corresponding controls. Thus the niacin-bound chromium (III) based energy formula is safe and effective supplement to boost energy levels and cardioprotection. PMID:17012764

  9. Association Between Pulmonary Function and Nonalcoholic Fatty Liver Disease in the NHANES III Study

    PubMed Central

    Peng, Tao-Chun; Kao, Tung-Wei; Wu, Li-Wei; Chen, Ying-Jen; Chang, Yaw-Wen; Wang, Chung-Ching; Tsao, Yu-Tzu; Chen, Wei-Liang

    2015-01-01

    Abstract Emerging evidence indicates that nonalcoholic fatty liver disease (NAFLD) is associated with a wide variety of extrahepatic complications. However, the potential association between impaired pulmonary function and NAFLD has been less investigated. This study examined the relationship between pulmonary function and hepatic steatosis in 9976 adults participating in a cross-sectional analysis of the Third National Health and Nutrition Examination Survey (NHANES III). NAFLD was defined as hepatic steatosis presented on ultrasound examinations in the absence of other known liver diseases. The associations between predicted forced expiratory volume in 1 second (FEV1)% or predicted forced vital capacity (FVC)% and NAFLD were examined using multivariable linear regression while controlling for confounders. The association between obstructive or restrictive spirometry patterns and NAFLD was also evaluated using multivariable logistic regression analysis. After adjustment for multiple covariates, predicted FEV1% and FVC% were significantly and inversely associated with the degree of hepatic steatosis (P for trend <0.001 for both). The restrictive lung pattern was significantly related to participants with moderate and severe hepatic steatosis as compared with those without steatosis (OR 1.65, 95% CI 1.14–2.39 and OR 1.85, 95% CI 1.13–2.82), whereas the obstructive lung pattern was not associated with the presence of hepatic steatosis. Individuals with a greater degree of hepatic steatosis were at greater risk for poor pulmonary function, especially in restrictive pattern. These novel findings demonstrate that impaired pulmonary function is also an extrahepatic complication of NAFLD. PMID:26020401

  10. Structure and luminescent property of complexes of aryl carboxylic acid-functionalized polystyrene with Eu(III) and Tb(III) ions.

    PubMed

    Gao, Baojiao; Shi, Nan; Qiao, Zongwen

    2015-11-01

    Via polymer reactions, naphthoic acid (NA) and benzoic acid (BA) were bonded onto the side chains of polystyrene (PS), respectively, and two aryl carboxylic acid-functionalized polystyrenes, PSNA and PSBA, were obtained. Using PSNA and PSBA as macromolecule ligands and Eu(3+) and Tb(3+) ions as central ions, various luminescent binary polymer-rare earth complexes were prepared. At the same time, with 1,10-phenanthroline (Phen) and 4,4'-bipyridine (Bipy) as small-molecule co-ligands, various ternary polymer-rare earth complexes were also prepared. On the basis of characterizing PSNA, PSBA and complexes, the relationship between structure and luminescent property for these prepared complexes were mainly investigated. The study results show that the macromolecule ligands PSNA and PSBA, or the bonded NA and BA ligands, can strongly sensitize the fluorescence emissions of Eu(3+) ion or Tb(3+) ion, but the sensitization effect is strongly dependent on the structure of the ligands and the property of the central ions, namely it is strongly dependent on the matching degree of energy levels. The fluorescence emission of the binary complex PS-(NA)3-Eu(III) is stronger than that PS-(BA)3-Eu(III), indicating ligand NA has stronger sensitization action for Eu(3+) ion than ligand BA; the binary complex PS-(BA)3-Tb(III) emit strong characteristic fluorescence of Tb(3+) ion, displaying that ligand BA can strongly sensitize Tb(3+) ion, whereas the binary complex PS-(NA)3-Tb(III) nearly does not emit the characteristic fluorescence of Tb(3+) ion, showing that ligand NA does not sensitize Tb(3+) ion. The fluorescence intensity of the ternary complexes is much stronger than that of the binary complexes in the same series. PMID:26086996

  11. Intrinsic acidity of aluminum, chromium(III) and iron(III) {mu}{sub 3}-hydroxo functional groups from ab initio electronic structure calculations

    SciTech Connect

    Rustad, J.R.; Dixon, D.A.; Felmy, A.R.

    2000-05-01

    Density functional calculations are performed on M{sub 3}(OH){sub 7}(H{sub 2}O){sub 6}{sup 2+} and M{sub 3}O(OH){sub 6}(H{sub 2}O){sub 6}{sup +} clusters for M {double_bond} Al, Cr(III), and Fe(III), allowing determination of the relative acidities of the {mu}{sub 3}-hydroxo and aquo functional groups. Contrary to previous predictions and rationalizations, {double_bond}Fe{sub 3}OH and {double_bond}Al{sub 3}OH groups have nearly the same intrinsic acidity, while {double_bond}Cr{sub 3}OH groups are significantly more acidic. The gas-phase acidity of the Fe{sub 3}OH site is in good agreement with the value predicted by the molecular mechanics model previously used to estimate the relative acidities of surface sites on iron oxides. Acidities of aquo functional groups were also computed for Al and Cr. The {double_bond}AlOH{sub 2} site is more acidic than the {double_bond}Al{sub 3}OH site, whereas the {double_bond}Cr{sub 3}OH site is more acidic than the {double_bond}CrOH{sub 2} site. These findings predict that the surface charging behavior of chromium oxides/oxyhydroxides should be distinguishable from their Fe, Al counterparts. The calculations also provide insight into why the lepidocrocite/boehmite polymorph is not observed for CrOOH.

  12. Evidence for strong mixing between the LC and MLCT excited states in Bis(2-phenylpyridinato-C[sup 2], N')(2, 2'-bipyridine)iridium(III)

    SciTech Connect

    Colombo, M.G.; Hauser, A.; Guedel, H.U. )

    1993-07-07

    The well-resolved absorption, excitation, and luminescence spectra of [Ir(ppy)[sub 2]bpy][sup +] (ppyH = 2-phenylpyridine, bpy = 2, 2'-bipyridine) in different media at cryogenic temperatures are presented. In solutions and glasses at ambient temperature the lowest energy excited state corresponds to an Ir [yields] bpy charge-transfer excitation whereas in the crystalline host lattice [Rh(ppy)[sub 2]bpy]PF[sub 6] the lowest excited state at 21,450 cm[sup [minus]1] is assigned to a [sup 3][pi]-[pi]* excitation localized on the cyclometalating ppy[minus] ligands. The next higher excited Ir [yields] bpy charge-transfer state has shifted to 21,820 cm[sup [minus]1], only 300 cm[sup [minus]1] above the [sup 3]LC excited state. The close proximity of the [sup 3]LC and [sup 3]MLCT excited states and the large spin-orbit coupling constant of Ir[sup 3+] induce a strong mixing of charge-transfer character into the [sup 3]LC lowest excited states, resulting in increased oscillator strengths, reduced lifetimes, short axis polarized transitions, and a large zero-field splitting of 10-15 cm[sup [minus]1].

  13. Excitation functions for (d,x) reactions on (133)Cs up to Ed=40MeV.

    PubMed

    Tárkányi, F; Ditrói, F; Takács, S; Hermanne, A; Baba, M; Ignatyuk, A V

    2016-04-01

    In the frame of a systematic study of excitation functions of deuteron induced reactions the excitation functions of the (133)Cs(d,x)(133m,133mg,131mg)Ba,(134,)(132)Cs and (12)(9m)Xe nuclear reactions were measured up to 40MeV deuteron energies by using the stacked foil irradiation technique and γ-ray spectroscopy of activated samples. The results were compared with calculations performed with the theoretical nuclear reaction codes ALICE-IPPE-D, EMPIRE II-D and TALYS calculation listed in the TENDL-2014 library. A moderate agreement was obtained. Based on the integral yields deduced from our measured cross sections, production of (131)Cs via the (133)Cs(d,4n)(131)Ba→(131)Cs reaction and (133)Ba via (133)Cs(d,2n) reactions is discussed in comparison with other charged particle production routes. PMID:26773822

  14. Measurement of the {sup 208}Pb({sup 52}Cr,n){sup 259}Sg excitation function

    SciTech Connect

    Folden III, C. M.; Dragojevic, I.; Garcia, M. A.; Gates, J. M.; Nelson, S. L.; Hoffman, D. C.; Nitsche, H.; Duellmann, Ch. E.; Sudowe, R.; Gregorich, K. E.; Eichler, R.

    2009-02-15

    The excitation function for the {sup 208}Pb({sup 52}Cr,n){sup 259}Sg reaction has been measured using the Berkeley Gas-filled Separator at the Lawrence Berkeley National Laboratory 88-Inch Cyclotron. The maximum cross section of 320{sub -100}{sup +110} pb is observed at a center-of-target laboratory-frame energy of 253.0 MeV. In total, 25 decay chains originating from {sup 259}Sg were observed and the measured decay properties are in good agreement with previous reports. In addition, a partial excitation function for the {sup 208}Pb({sup 52}Cr,2n){sup 258}Sg reaction was obtained, and an improved {sup 258}Sg half-life of 2.6{sub -0.4}{sup +0.6} ms was calculated by combining all available experimental data.

  15. Excitation functions of (nat)Zn(p,x) nuclear reactions with proton beam energy below 18 MeV.

    PubMed

    Asad, Ali H; Chan, Sun; Morandeau, Laurence; Cryer, David; Smith, Suzanne V; Price, Roger I

    2014-12-01

    We measured the excitation functions of (nat)Zn (p,x) reactions up to 17.6MeV, using the stacked-foils activation technique. High-purity natural zinc (and copper) foils were irradiated with proton beams generated by an 18MeV isochronous cyclotron. Activated foils were measured using high-purity Ge gamma spectroscopy to quantify the radionuclides (61)Cu, (66)Ga, (67)Ga, and (65)Zn produced from the reactions. Thick-target integral yields were also deduced from the measured excitation functions of the produced radioisotopes. These results were compared with the published literature and were found to be in good agreement with most reports, particularly those most recently compiled. PMID:25108597

  16. Theory of ground- and excited state-properties of solids, surfaces, and interfaces: Beyond density functional formalsim

    SciTech Connect

    Louie, S.G.

    1988-10-01

    Two recently developed approaches for calculating properties of materials going beyond the density functional formalism are discussed. For excited-state properties, a first-principles quasiparticle theory has been developed. The electron self-energy operator is calculated using the full dielectric matrix and the dressed Green's function. Electron excitation spectra are interpreted as transitions between quasiparticle states of an interacting many-electron system. For ground-state properties, a new method using nonlocal pseudopotentials in conjunction with the variational quantum Monte Carlo approach is introduced. Electron correlations are treated using the exact interaction with a correlated wavefunction of the Jastrow-Slater form. Selected examples from bulk, surface, and interface calculations are presented to illustrate the capabilities of these two approaches. 47 refs., 6 figs., 5 tabs.

  17. Management of Grade III Mobile Anterior Tooth in Function Using Endostabilizer – A Case Report

    PubMed Central

    Patil, Swapnil N

    2014-01-01

    Impact of implant dentistry is such that today very few dentists think about saving grade III mobile anterior teeth. A patient with grade III mobility of central incisor due to apical root resorption was treated by using 80 no.stainless steel ‘H’ file as endostabiliser and one year follow up was done. Endostabiliser reduced the mobility of grade III mobile teeth drastically, immediately after its placement. Tooth was absolutely asymptomatic throughout one year follow up. PMID:25654043

  18. Conceptual Tools: Functional System, List of Functions, Operational Definitions of Functions. Method for Determining Language Objectives and Criteria, Volume III.

    ERIC Educational Resources Information Center

    Setzler, Hubert H., Jr.; And Others

    The conceptual tools used in the communication/language objectives-based system (C/LOBS), which supports the front-end analysis efforts of the Defense Language Institute Foreign Language Center, are examined. The C/LOBS project, which is described in 13 volumes and an executive summary, functions as a subsystem of the instructional systems…

  19. Excitation functions for {sup 208-211}Fr produced in the {sup 18}O+{sup 197}Au fusion reaction

    SciTech Connect

    Corradi, L.; Behera, B.R.; Fioretto, E.; Gadea, A.; Latina, A.; Stefanini, A.M.; Szilner, S.; Trotta, M.; Wu, Y.; Beghini, S.; Montagnoli, G.; Scarlassara, F.; Sagaidak, R.N.; Atutov, S.N.; Mai, B.; Stancari, G.; Tomassetti, L.; Mariotti, E.; Khanbekyan, A.; Veronesi, S.

    2005-01-01

    Excitation functions for {sup 208-211}Fr isotopes produced in the {sup 18}O+{sup 197}Au fusion-evaporation reaction have been measured at E{sub lab}=75-130 MeV via characteristic {alpha} decays by means of an electrostatic deflector and a semiconductor detector. Data have been compared with calculations giving barrier-passing (capture) cross sections and probabilities of the compound nucleus decay into different channels according to the standard statistical model.

  20. Variation of excited-state dynamics in trifluoromethyl functionalized C60 fullerenes.

    PubMed

    Park, Jaehong; Ramirez, Jessica J; Clikeman, Tyler T; Larson, Bryon W; Boltalina, Olga V; Strauss, Steven H; Rumbles, Garry

    2016-08-17

    We report on electronically excited-state dynamics of three different trifluoromethyl C60 fullerenes (TMFs, C60(CF3)n: C60/4-1, C60/6-2, and C60/10-1, featuring four, six, and ten trifluoromethyl groups, respectively) using steady-state and time-resolved optical spectroscopy as well as ultrafast pump/probe transient absorption spectroscopy. C60/4-1 and C60/6-2 dissolved in toluene solvent show near-unity S1 → T1 intersystem crossing quantum yield (ΦISC), ca. 1 ns S1-state lifetimes, and microsecond-timescale T1-state lifetimes, which are typical of the fullerene class. On the other hand, C60/10-1 exhibits a dominant sub-nanosecond nonradiative S1 → S0 relaxation mechanism and negligible ΦISC, therefore decreasing the average excited-state lifetime (τavg) by about 5 orders of magnitude compared to that of C60/4-1 and C60/6-2 (τavg ≈ 17 μs and 54 μs for C60/4-1 and C60/6-2, respectively, whereas τavg ≈ 100 ps for C60/10-1). These excited-state characteristics of C60/4-1 and C60/6-2 are preserved in polymer matrix, suggesting that fullerene/polymer interactions do not modulate intrinsic photophysics of trifluoromethyl-substituted fullerenes. The contrasting excited-state study results of C60/4-1 and C60/6-2 to that of C60/10-1 infer that intrinsic optical properties and excited-state dynamics can be affected by the substitution on the fullerene. PMID:27485768

  1. Fe(III) Is Essential for Porcine Embryonic Development via Mitochondrial Function Maintenance

    PubMed Central

    Zhao, Ming-Hui; Liang, Shuang; Kim, Seon-Hyang; Cui, Xiang-Shun; Kim, Nam-Hyung

    2015-01-01

    Iron is an important trace element involved in several biological processes. The role of iron in porcine early embryonic development remains unknown. In the present study, we depleted iron (III, Fe3+) with deferoxamine (DFM), a specific Fe3+ chelator, in cultured porcine parthenotes and monitored embryonic development, apoptosis, mitochondrial membrane potential, and ATP production. Results showed biphasic function of Fe3+ in porcine embryo development. 0.5 μM DFM obviously increased blastocyst formation (57.49 ± 2.18% vs. control, 43.99 ± 1.72%, P < 0.05) via reduced (P < 0.05) production of reactive oxygen species (ROS), further increased mitochondrial membrane potential and ATP production in blastocysts (P < 0.05). 0.5 μM DFM decreased mRNA expression of Caspase 3 (Casp3) and increased Bcl-xL. However, results showed a significant reduction in blastocyst formation in the presence of 5.0 μM DFM compared with the control group (DFM, 21.62 ± 3.92% vs. control, 43.99 ± 1.73%, P < 0.05). Fe3+ depletion reduced the total (DFM, 21.10 ± 8.78 vs. control, 44.09 ± 13.65, P < 0.05) and increased apoptotic cell number (DFM, 11.10 ± 5.24 vs. control, 2.64 ± 1.43, P < 0.05) in the blastocyst. An obvious reduction in mitochondrial membrane potential and ATP level after 5.0 μM DFM treatment was observed. Co-localization between mitochondria and cytochrome c was reduced after high concentration of DFM treatment. In conclusion, Fe3+ is essential for porcine embryonic development via mitochondrial function maintenance, but redundant Fe3+ impairs the function of mitochondria. PMID:26161974

  2. Evaluation of the Interactions between Water Extractable Soil Organic Matter and Metal Cations (Cu(II), Eu(III)) Using Excitation-Emission Matrix Combined with Parallel Factor Analysis

    PubMed Central

    Wei, Jing; Han, Lu; Song, Jing; Chen, Mengfang

    2015-01-01

    The objectives of this study were to evaluate the binding behavior of Cu(II) and Eu(III) with water extractable organic matter (WEOM) in soil, and assess the competitive effect of the cations. Excitation-emission matrix (EEM) fluorescence spectrometry was used in combination with parallel factor analysis (PARAFAC) to obtain four WEOM components: fulvic-like, humic-like, microbial degraded humic-like, and protein-like substances. Fluorescence titration experiments were performed to obtain the binding parameters of PARAFAC-derived components with Cu(II) and Eu(III). The conditional complexation stability constants (logKM) of Cu(II) with the four components ranged from 5.49 to 5.94, and the Eu(III) logKM values were between 5.26 to 5.81. The component-specific binding parameters obtained from competitive binding experiments revealed that Cu(II) and Eu(III) competed for the same binding sites on the WEOM components. These results would help understand the molecular binding mechanisms of Cu(II) and Eu(III) with WEOM in soil environment. PMID:26121300

  3. Influence of neglected covariances on the estimation of Earth rotation parameters, geophysical excitation functions and second degree gravity field coefficients

    NASA Astrophysics Data System (ADS)

    Heiker, Andrea; Kutterer, Hansjörg

    2010-05-01

    The Earth rotation variability is redundantly described by the combination of Earth rotation parameters (polar motion and length of day), geophysical excitation functions and second degree gravity field coefficients. There exist some publications regarding the comparison of the Earth rotation parameters and excitation functions. However, most authors do not make use of the redundancy. In addition, existing covariances between the input parameters are not considered. As shown in previous publications we use the redundancy for the independent mutual validation of the Earth rotation parameters, excitation functions and second degree gravity field coefficients based on an extended Gauss-Markov model and least-squares adjustment. The work regarding the mutual validation is performed within the project P9 "Combined analysis and validation of Earth rotation models and observations" of the research Unit FOR 584 ("Earth rotation and global dynamic processes") which is funded by the German Research Unit (DFG); see also abstract "Combined Analysis and Validation of Earth Rotation Models and Observations". The adjustment model is determined at first by the joint functional relations between the parameters and second by the stochastic model of the input data. A variance-covariance component estimation is included in the adjustment model. The functional model is based on the linearized Euler-Liouville equation. The construction of an appropriate stochastic model is prevented in practice by insufficient knowledge on variances and covariances. However, some numerical results derived from arbitrarily chosen stochastic models indicate that the stochastic model may be crucial for a correct estimation. The missing information is approximated by analyzing the input data. Synthetic variance-covariance matrices are constructed by considering empirical auto- and cross-correlation functions. The influence of neglected covariances is quantified and discussed by comparing the results derived

  4. 77 FR 76382 - Payout Requirements for Type III Supporting Organizations That Are Not Functionally Integrated

    Federal Register 2010, 2011, 2012, 2013, 2014

    2012-12-28

    ...This document contains both final regulations and temporary regulations regarding the requirements to qualify as a Type III supporting organization that is operated in connection with one or more supported organizations. The regulations reflect changes to the law made by the Pension Protection Act of 2006. The regulations will affect Type III supporting organizations and their supported......

  5. Immune functions in homosexual men with antibodies to HTLV-III in Finland.

    PubMed Central

    Krohn, K; Ranki, A; Antonen, J; Valle, S L; Suni, J; Vaheri, A; Saxinger, C; Gallo, R C

    1985-01-01

    The occurrence of HTLV-III antibodies in a voluntary group of 175 homosexual men in a low risk AIDS area was studied, and the findings were correlated to clinical, virological, immunological and lifestyle parameters. Fifteen of 175 men had HTLV-III antibodies; two of these had AIDS, five had LAS and two had enlarged lymph nodes. In the HTLV-III antibody negative group, no signs of AIDS or pre-AIDS were seen during a 10 month follow-up. In HTLV-III antibody positive individuals, low TH/TS ratio was mainly due to decreased number of TH cells. Most HTLV-III antibody positive cases had low responses to a specific antigen, PPD, while responses to the mitogens PHA and PWM were only slightly affected. In HTLV-III antibody negative cases, 13% had a low TH/TS ratio, mostly due to elevation of TS cells. In this group, mitogen and antigen responses were normal or only slightly affected. The results reinforce the causal relationship between HTLV-III and AIDS and suggest that the cells primarily affected by the virus infection are TH cells, responsible for antigen specific responses. Longitudinal studies are required to find out, what is the relationship of immune response to the development of clinical AIDS in HTLV-III infected individuals. PMID:2988832

  6. Rh(iii)-catalyzed chemoselective C-H functionalizations of tertiary aniline N-oxides with alkynes.

    PubMed

    Huang, Xiaolei; Liang, Wenbo; Shi, Yang; You, Jingsong

    2016-05-01

    In this work, we report novel Rh(iii)-catalyzed chemoselective functionalizations of tertiary aniline N-oxides with alkynes, including annulation via the sequential C(sp(2))-H and C(sp(3))-N activation for the formation of N-alkylindoles and an O-atom transfer (OAT) process for the synthesis of acetophenones. PMID:27121366

  7. Amidines for Versatile Cobalt(III)-Catalyzed Synthesis of Isoquinolines through C-H Functionalization with Diazo Compounds.

    PubMed

    Li, Jie; Tang, Mengyao; Zang, Lei; Zhang, Xiaolei; Zhang, Zhao; Ackermann, Lutz

    2016-06-01

    A cobalt(III)-catalyzed C-H/N-H bond functionalization for the synthesis of 1-aminoisoquinolines from aryl amidines and diazo compounds has been developed. The reaction proceeds under mild reaction conditions, obviates the need for oxidants, produces only N2 and H2O as the byproducts, and features a broad substrate scope. PMID:27219713

  8. Double excitations and state-to-state transition dipoles in π-π∗ excited singlet states of linear polyenes: Time-dependent density-functional theory versus multiconfigurational methods

    NASA Astrophysics Data System (ADS)

    Mikhailov, Ivan A.; Tafur, Sergio; Masunov, Artëm E.

    2008-01-01

    The effect of static and dynamic electron correlation on the nature of excited states and state-to-state transition dipole moments is studied with a multideterminant wave function approach on the example of all-trans linear polyenes ( C4H6 , C6H8 , and C8H10 ). Symmetry-forbidden singlet nAg states were found to separate into three groups: purely single, mostly single, and mostly double excitations. The excited-state absorption spectrum is dominated by two bright transitions: 1Bu-2Ag and 1Bu-mAg , where mAg is the state, corresponding to two-electron excitation from the highest occupied to lowest unoccupied molecular orbital. The richness of the excited-state absorption spectra and strong mixing of the doubly excited determinants into lower- nAg states, reported previously at the complete active space self-consistent field level of theory, were found to be an artifact of the smaller active space, limited to π orbitals. When dynamic σ-π correlation is taken into account, single- and double-excited states become relatively well separated at least at the equilibrium geometry of the ground state. This electronic structure is closely reproduced within time-dependent density-functional theory (TD DFT), where double excitations appear in a second-order coupled electronic oscillator formalism and do not mix with the single excitations obtained within the linear response. An extension of TD DFT is proposed, where the Tamm-Dancoff approximation (TDA) is invoked after the linear response equations are solved (a posteriori TDA). The numerical performance of this extension is validated against multideterminant-wave-function and quadratic-response TD DFT results. It is recommended for use with a sum-over-states approach to predict the nonlinear optical properties of conjugated molecules.

  9. [Cloning, expression and functional identification of a type III polyketide synthase gene from Huperzia serrata].

    PubMed

    Ye, Jin-cui; Zhang, Ping; Sun, Jie-yin; Guo, Chao-tan; Chen, Guo-shen; Abe, Ikuro; Noguchi, Hiroshi

    2011-10-01

    A cDNA encoding novel type III polyketide synthase (PKS) was cloned and sequenced from young leaves of Chinese club moss Huperzia serrata (Thunb.) Trev. by RT-PCR using degenerated primers based on the conserved sequences of known CHSs, and named as H. serrata PKS2. The terminal sequences of cDNA were obtained by the 3'- and 5'-RACE method. The full-length cDNA of H. serrata PKS2 contained a 1212 bp open reading frame encoding a 46.4 kDa protein with 404 amino acids. The deduced amino acid sequence of H. serrata PKS2 showed 50%-66% identities to those of other chalcone synthase super family enzymes of plant origin. The recombinant H. serrata PKS2 was functionally expressed in Escherichia coli with an additional hexahistidine tag at the N-terminus and showed unusually versatile catalytic potency to produce various aromatic tetraketides, including chalcones, benzophenones, phloroglucinols, and acridones. In particular, the enzyme accepted bulky starter substrates N-methylanthraniloyl-CoA, and carried out three condensations with malonyl-CoA to produce 1, 3-dihydroxy-N-methylacridone. Interestingly, H. serrata PKS2 lacks most of the consensus active site sequences with acridone synthase from Ruta graveolens (Rutaceae). PMID:22242464

  10. Temporal weighting functions for interaural time and level differences. III. Temporal weighting for lateral position judgments

    PubMed Central

    Stecker, G. Christopher; Ostreicher, Jennifer D.; Brown, Andrew D.

    2013-01-01

    Temporal variation in listeners' sensitivity to interaural time and level differences (ITD and ILD) was assessed using the temporal weighting function (TWF) paradigm [Stecker and Hafter (2002). J. Acoust. Soc. Am. 112, 1046–1057] in the context of sound-source lateralization. Brief Gabor click trains were presented over headphones with overall ITD and/or ILD ranging ±500 μs ITD and/or ±5 dB ILD across trials; values for individual clicks within each train varied by an additional ±100 μs or ±2 dB to allow TWF calculation by multiple regression. In separate conditions, TWFs were measured for (i) ITD alone, (ii) ILD alone, (iii) ITD and ILD covarying (“in agreement”), and (iv) ITD and ILD varying independently across clicks. Consistent with past studies that measured TWF for binaural discrimination, TWFs demonstrated high weight on the first click for stimuli with short interclick interval (ICI = 2 ms), but flatter weighting for longer ICI (5–10 ms). Some conditions additionally demonstrated greater weight for clicks near the offset than near the middle of the train [Stecker and Hafter (2009). J. Acoust. Soc. Am. 125, 3914–3924]. The latter result was observed only when stimuli carried ILD, and appeared more reliably for 5 ms than for 2 or 10 ms ICI. PMID:23927122

  11. The poly(A)-binding protein Nab2 functions in RNA polymerase III transcription

    PubMed Central

    Reuter, L. Maximilian; Meinel, Dominik M.; Sträßer, Katja

    2015-01-01

    RNA polymerase III (RNAPIII) synthesizes most small RNAs, the most prominent being tRNAs. Although the basic mechanism of RNAPIII transcription is well understood, recent evidence suggests that additional proteins play a role in RNAPIII transcription. Here, we discovered by a genome-wide approach that Nab2, a poly(A)-binding protein important for correct poly(A) tail length and nuclear mRNA export, is present at all RNAPIII transcribed genes. The occupancy of Nab2 at RNAPIII transcribed genes is dependent on transcription. Using a novel temperature-sensitive allele of NAB2, nab2-34, we show that Nab2 is required for the occupancy of RNAPIII and TFIIIB at target genes. Furthermore, Nab2 interacts with RNAPIII, TFIIIB, and RNAPIII transcripts. Importantly, impairment of Nab2 function causes an RNAPIII transcription defect in vivo and in vitro. Taken together, we establish Nab2, an important mRNA biogenesis factor, as a novel player required for RNAPIII transcription by stabilizing TFIIIB and RNAPIII at promoters. PMID:26220998

  12. Targeted mutagenesis of zebrafish antithrombin III triggers disseminated intravascular coagulation and thrombosis, revealing insight into function

    PubMed Central

    Liu, Yang; Kretz, Colin A.; Maeder, Morgan L.; Richter, Catherine E.; Tsao, Philip; Vo, Andy H.; Huarng, Michael C.; Rode, Thomas; Hu, Zhilian; Mehra, Rohit; Olson, Steven T.; Joung, J. Keith

    2014-01-01

    Pathologic blood clotting is a leading cause of morbidity and mortality in the developed world, underlying deep vein thrombosis, myocardial infarction, and stroke. Genetic predisposition to thrombosis is still poorly understood, and we hypothesize that there are many additional risk alleles and modifying factors remaining to be discovered. Mammalian models have contributed to our understanding of thrombosis, but are low throughput and costly. We have turned to the zebrafish, a tool for high-throughput genetic analysis. Using zinc finger nucleases, we show that disruption of the zebrafish antithrombin III (at3) locus results in spontaneous venous thrombosis in larvae. Although homozygous mutants survive into early adulthood, they eventually succumb to massive intracardiac thrombosis. Characterization of null fish revealed disseminated intravascular coagulation in larvae secondary to unopposed thrombin activity and fibrinogen consumption, which could be rescued by both human and zebrafish at3 complementary DNAs. Mutation of the human AT3-reactive center loop abolished the ability to rescue, but the heparin-binding site was dispensable. These results demonstrate overall conservation of AT3 function in zebrafish, but reveal developmental variances in the ability to tolerate excessive clot formation. The accessibility of early zebrafish development will provide unique methods for dissection of the underlying mechanisms of thrombosis. PMID:24782510

  13. Excitation function Analysis for Charmonium Production in Heavy-Ion Collisions

    NASA Astrophysics Data System (ADS)

    Zhou, Kai

    2016-01-01

    Both color screening and regeneration are hot medium effects on charmonium production in heavy ion collisions. While they affect in an opposite way the charmonium yield, their competition in transverse dynamics bring sensitivity to the ratio of averaged transverse momentum square for charmonium, which thus can reveal more nature of the QCD medium created from the collisions. We make an excitation analysis based on transport approach to illustrate such a picuture.

  14. Understanding star formation in molecular clouds. III. Probability distribution functions of molecular lines in Cygnus X

    NASA Astrophysics Data System (ADS)

    Schneider, N.; Bontemps, S.; Motte, F.; Ossenkopf, V.; Klessen, R. S.; Simon, R.; Fechtenbaum, S.; Herpin, F.; Tremblin, P.; Csengeri, T.; Myers, P. C.; Hill, T.; Cunningham, M.; Federrath, C.

    2016-03-01

    The probability distribution function of column density (N-PDF) serves as a powerful tool to characterise the various physical processes that influence the structure of molecular clouds. Studies that use extinction maps or H2 column-density maps (N) that are derived from dust show that star-forming clouds can best be characterised by lognormal PDFs for the lower N range and a power-law tail for higher N, which is commonly attributed to turbulence and self-gravity and/or pressure, respectively. While PDFs from dust cover a large dynamic range (typically N ~ 1020-24 cm-2 or Av~ 0.1-1000), PDFs obtained from molecular lines - converted into H2 column density - potentially trace more selectively different regimes of (column) densities and temperatures. They also enable us to distinguish different clouds along the line of sight through using the velocity information. We report here on PDFs that were obtained from observations of 12CO, 13CO, C18O, CS, and N2H+ in the Cygnus X North region, and make a comparison to a PDF that was derived from dust observations with the Herschel satellite. The PDF of 12CO is lognormal for Av ~ 1-30, but is cut for higher Av because of optical depth effects. The PDFs of C18O and 13CO are mostly lognormal up to Av ~ 1-15, followed by excess up to Av ~ 40. Above that value, all CO PDFs drop, which is most likely due to depletion. The high density tracers CS and N2H+ exhibit only a power law distribution between Av ~ 15 and 400, respectively. The PDF from dust is lognormal for Av ~ 3-15 and has a power-law tail up to Av ~ 500. Absolute values for the molecular line column densities are, however, rather uncertain because of abundance and excitation temperature variations. If we take the dust PDF at face value, we "calibrate" the molecular line PDF of CS to that of the dust and determine an abundance [CS]/[H2] of 10-9. The slopes of the power-law tails of the CS, N2H+, and dust PDFs are -1.6, -1.4, and -2.3, respectively, and are thus consistent

  15. Evaporation residue excitation function measurements in 50Ti- and 54Cr-induced reactions with lanthanide targets

    NASA Astrophysics Data System (ADS)

    Mayorov, D. A.; Werke, T. A.; Alfonso, M. C.; Tereshatov, E. E.; Bennett, M. E.; Frey, M. M.; Folden, C. M.

    2015-11-01

    Cross sections for the production of shell-stabilized evaporation residues in the 50Ti+Gd160 , 159Tb, 162Dy , and 54Cr+Dy162 reactions are reported. The compound nucleus excitation energy range considered principally covers the 4 n evaporation channel with segments of the 3 n and 5 n channels also measured. The resultant production cross sections are for nuclides with Z =86 -90 . From an analysis based on a statistical model, it is concluded that a larger fission probability than that predicted by the Bohr-Wheeler transition-state theory is needed to describe the data. This outcome is attributed to the influence of collective nuclear excitations. Subsequently, the expected stability enhancement against fission due to the influence of the magic N =126 shell is not evident. The x n excitation functions measured in previous experiments in the reactions 48Ca+Gd154 , 159Tb,Dy162 , and 165Ho are combined with the present data for Z >20 projectiles to illustrate systematic behavior of measured cross sections as a function of the difference in fission barrier and neutron separation energy.

  16. Photosensitized Singlet Oxygen Production upon Two-Photon Excitation of Single-Walled Carbon Nanotubes and Their Functionalized Analogs

    PubMed Central

    Gandra, Naveen; Chiu, Pui Lam; Li, Wenbing; Anderson, Yolanda R.; Mitra, Somenath; He, Huixin; Gao, Ruomei

    2009-01-01

    Single-walled carbon nanotubes (SWNTs) functionalized with -COOH (along with some sulphonation and nitration), and/or modified with chitosan were prepared and tested for their singlet oxygen (1O2) production. The emission from 1O2 observed upon SWNT irradiation at 532 nm was due to a two-photon process, while 1O2 production via excitation at 355 nm occurred through a conventional one-photon pathway. The relative quantum yield of 1O2 production at excitation wavelength of 532 nm was found to be 0.00, 0.07-0.13 and 0.24-0.54 for highly-functionalized, partially-functionalized and non-functionalized SWNT samples respectively. The nanotube-mediated generation of 1O2 may find applications in both targeted destruction of tumor cells and selective degradation of drug molecules. Our research provides a practical approach to modulate the production of reactive oxygen species from SWNTs via surface functionalization/modification. PMID:20046942

  17. Functional Promiscuity of Two Divergent Paralogs of Type III Plant Polyketide Synthases.

    PubMed

    Pandith, Shahzad A; Dhar, Niha; Rana, Satiander; Bhat, Wajid Waheed; Kushwaha, Manoj; Gupta, Ajai P; Shah, Manzoor A; Vishwakarma, Ram; Lattoo, Surrinder K

    2016-08-01

    Plants effectively defend themselves against biotic and abiotic stresses by synthesizing diverse secondary metabolites, including health-protective flavonoids. These display incredible chemical diversity and ubiquitous occurrence and confer impeccable biological and agricultural applications. Chalcone synthase (CHS), a type III plant polyketide synthase, is critical for flavonoid biosynthesis. It catalyzes acyl-coenzyme A thioesters to synthesize naringenin chalcone through a polyketidic intermediate. The functional divergence among the evolutionarily generated members of a gene family is pivotal in driving the chemical diversity. Against this backdrop, this study was aimed to functionally characterize members of the CHS gene family from Rheum emodi, an endangered and endemic high-altitude medicinal herb of northwestern Himalayas. Two full-length cDNAs (1,179 bp each), ReCHS1 and ReCHS2, encoding unique paralogs were isolated and characterized. Heterologous expression and purification in Escherichia coli, bottom-up proteomic characterization, high-performance liquid chromatography-electrospray ionization-tandem mass spectrometry analysis, and enzyme kinetic studies using five different substrates confirmed their catalytic potential. Phylogenetic analysis revealed the existence of higher synonymous mutations in the intronless divergents of ReCHS. ReCHS2 displayed significant enzymatic efficiency (Vmax/Km) with different substrates. There were significant spatial and altitudinal variations in messenger RNA transcript levels of ReCHSs correlating positively with metabolite accumulation. Furthermore, the elicitations in the form of methyl jasmonate, salicylic acid, ultraviolet B light, and wounding, chosen on the basis of identified cis-regulatory promoter elements, presented considerable differences in the transcript profiles of ReCHSs. Taken together, our results demonstrate differential propensities of CHS paralogs in terms of the accumulation of flavonoids and

  18. Role of physiological ClC-1 Cl- ion channel regulation for the excitability and function of working skeletal muscle.

    PubMed

    Pedersen, Thomas Holm; Riisager, Anders; de Paoli, Frank Vincenzo; Chen, Tsung-Yu; Nielsen, Ole Bækgaard

    2016-04-01

    Electrical membrane properties of skeletal muscle fibers have been thoroughly studied over the last five to six decades. This has shown that muscle fibers from a wide range of species, including fish, amphibians, reptiles, birds, and mammals, are all characterized by high resting membrane permeability for Cl(-) ions. Thus, in resting human muscle, ClC-1 Cl(-) ion channels account for ∼80% of the membrane conductance, and because active Cl(-) transport is limited in muscle fibers, the equilibrium potential for Cl(-) lies close to the resting membrane potential. These conditions-high membrane conductance and passive distribution-enable ClC-1 to conduct membrane current that inhibits muscle excitability. This depressing effect of ClC-1 current on muscle excitability has mostly been associated with skeletal muscle hyperexcitability in myotonia congenita, which arises from loss-of-function mutations in the CLCN1 gene. However, given that ClC-1 must be drastically inhibited (∼80%) before myotonia develops, more recent studies have explored whether acute and more subtle ClC-1 regulation contributes to controlling the excitability of working muscle. Methods were developed to measure ClC-1 function with subsecond temporal resolution in action potential firing muscle fibers. These and other techniques have revealed that ClC-1 function is controlled by multiple cellular signals during muscle activity. Thus, onset of muscle activity triggers ClC-1 inhibition via protein kinase C, intracellular acidosis, and lactate ions. This inhibition is important for preserving excitability of working muscle in the face of activity-induced elevation of extracellular K(+) and accumulating inactivation of voltage-gated sodium channels. Furthermore, during prolonged activity, a marked ClC-1 activation can develop that compromises muscle excitability. Data from ClC-1 expression systems suggest that this ClC-1 activation may arise from loss of regulation by adenosine nucleotides and

  19. Two-photon excited fluorescence of intrinsic fluorophores enables label-free assessment of adipose tissue function

    NASA Astrophysics Data System (ADS)

    Alonzo, Carlo Amadeo; Karaliota, Sevasti; Pouli, Dimitra; Liu, Zhiyi; Karalis, Katia P.; Georgakoudi, Irene

    2016-08-01

    Current methods for evaluating adipose tissue function are destructive or have low spatial resolution. These limit our ability to assess dynamic changes and heterogeneous responses that occur in healthy or diseased subjects, or during treatment. Here, we demonstrate that intrinsic two-photon excited fluorescence enables functional imaging of adipocyte metabolism with subcellular resolution. Steady-state and time-resolved fluorescence from intracellular metabolic co-factors and lipid droplets can distinguish the functional states of excised white, brown, and cold-induced beige fat. Similar optical changes are identified when white and brown fat are assessed in vivo. Therefore, these studies establish the potential of non-invasive, high resolution, endogenous contrast, two-photon imaging to identify distinct adipose tissue types, monitor their functional state, and characterize heterogeneity of induced responses.

  20. Two-photon excited fluorescence of intrinsic fluorophores enables label-free assessment of adipose tissue function

    PubMed Central

    Alonzo, Carlo Amadeo; Karaliota, Sevasti; Pouli, Dimitra; Liu, Zhiyi; Karalis, Katia P.; Georgakoudi, Irene

    2016-01-01

    Current methods for evaluating adipose tissue function are destructive or have low spatial resolution. These limit our ability to assess dynamic changes and heterogeneous responses that occur in healthy or diseased subjects, or during treatment. Here, we demonstrate that intrinsic two-photon excited fluorescence enables functional imaging of adipocyte metabolism with subcellular resolution. Steady-state and time-resolved fluorescence from intracellular metabolic co-factors and lipid droplets can distinguish the functional states of excised white, brown, and cold-induced beige fat. Similar optical changes are identified when white and brown fat are assessed in vivo. Therefore, these studies establish the potential of non-invasive, high resolution, endogenous contrast, two-photon imaging to identify distinct adipose tissue types, monitor their functional state, and characterize heterogeneity of induced responses. PMID:27491409

  1. Two-photon excited fluorescence of intrinsic fluorophores enables label-free assessment of adipose tissue function.

    PubMed

    Alonzo, Carlo Amadeo; Karaliota, Sevasti; Pouli, Dimitra; Liu, Zhiyi; Karalis, Katia P; Georgakoudi, Irene

    2016-01-01

    Current methods for evaluating adipose tissue function are destructive or have low spatial resolution. These limit our ability to assess dynamic changes and heterogeneous responses that occur in healthy or diseased subjects, or during treatment. Here, we demonstrate that intrinsic two-photon excited fluorescence enables functional imaging of adipocyte metabolism with subcellular resolution. Steady-state and time-resolved fluorescence from intracellular metabolic co-factors and lipid droplets can distinguish the functional states of excised white, brown, and cold-induced beige fat. Similar optical changes are identified when white and brown fat are assessed in vivo. Therefore, these studies establish the potential of non-invasive, high resolution, endogenous contrast, two-photon imaging to identify distinct adipose tissue types, monitor their functional state, and characterize heterogeneity of induced responses. PMID:27491409

  2. Time Course of Corticospinal Excitability and Autonomic Function Interplay during and Following Monopolar tDCS

    PubMed Central

    Santarnecchi, Emiliano; Feurra, Matteo; Barneschi, Federico; Acampa, Maurizio; Bianco, Giovanni; Cioncoloni, David; Rossi, Alessandro; Rossi, Simone

    2014-01-01

    While polarity-specific after-effects of monopolar transcranial direct current stimulation (tDCS) on corticospinal excitability are well-documented, modulation of vital parameters due to current spread through the brainstem is still a matter of debate, raising potential concerns about its use through the general public, as well as for neurorehabilitation purposes. We monitored online and after-effects of monopolar tDCS (primary motor cortex) in 10 healthy subjects by adopting a neuronavigated transcranial magnetic stimulation (TMS)/tDCS combined protocol. Motor evoked potentials (MEPs) together with vital parameters [e.g., blood pressure, heart-rate variability (HRV), and sympathovagal balance] were recorded and monitored before, during, and after anodal, cathodal, or sham tDCS. Ten MEPs, every 2.5-min time windows, were recorded from the right first dorsal interosseous (FDI), while 5-min epochs were used to record vital parameters. The protocol included 15 min of pre-tDCS and of online tDCS (anodal, cathodal, or sham). After-effects were recorded for 30 min. We showed a polarity-independent stabilization of cortical excitability level, a polarity-specific after-effect for cathodal and anodal stimulation, and an absence of persistent excitability changes during online stimulation. No significant effects on vital parameters emerged both during and after tDCS, while a linear increase in systolic/diastolic blood pressure and HRV was observed during each tDCS condition, as a possible unspecific response to experimental demands. Taken together, current findings provide new insights on the safety of monopolar tDCS, promoting its application both in research and clinical settings. PMID:25101009

  3. The relevance of non-excitable cells for cardiac pacemaker function

    PubMed Central

    Fahrenbach, John P; Mejia-Alvarez, Rafael; Banach, Kathrin

    2007-01-01

    Age-dependent changes in the architecture of the sinus node comprise an increasing ratio between fibroblasts and cardiomyocytes. This change is discussed as a potential mechanism for sinus node disease. The goal of this study was to determine the mechanism through which non-excitable cells influence the spontaneous activity of multicellular cardiomyocyte preparations. Cardiomyocyte monolayers (HL-1 cells) or embryonic stem cell-derived cardiomyocytes were used as two- and three-dimensional cardiac pacemaker models. Spontaneous activity and conduction velocity (θ) were monitored by field potential measurements with microelectrode arrays (MEAs). The influence of fibroblasts (WT-fibs) was determined in heterocellular cultures of different cardiomyocyte and fibroblast ratios. The relevance of heterocellular gap junctional coupling was evaluated by the use of fibroblasts deficient for the expression of Cx43 (Cx43−/−-fibs). The beating frequency and θ of heterocellular cultures depended negatively on the fibroblast concentration. Interspersion of fibroblasts in cardiomyocyte monolayers increased the coefficient of the interbeat interval variability. Whereas Cx43−/−-fibs decreased θ significantly less than WT-fibs, their effect on the beating frequency and the beat-to-beat variability seemed largely independent of their ability to establish intercellular coupling. These results suggest that electrically integrated, non-excitable cells modulate the excitability of cardiac pacemaker preparations by two distinct mechanisms, one dependent and the other independent of the heterocellular coupling established. Whereas heterocellular coupling enables the fibroblast to depolarize the cardiomyocytes or to act as a current sink, the mere physical separation of the cardiomyocytes by fibroblasts induces bradycardia through a reduction in frequency entrainment. PMID:17932143

  4. SERS Activity of Silver Nanoparticles Functionalized with A Desferrioxamine B Derived Ligand for FE(III) Binding and Sensing

    NASA Astrophysics Data System (ADS)

    Galinetto, P.; Taglietti, A.; Pasotti, L.; Pallavicini, P.; Dacarro, G.; Giulotto, E.; Grandi, M. S.

    2016-01-01

    We report the SERS activity of colloidal silver nanoparticles functionalized with a ligand, derived from the siderophore desferrioxamine B (desferal, DFO), an iron chelator widely used in biological and medical applications. The ligand was equipped with a sulfur-containing moiety to ensure optimal binding with silver surfaces. By means of Raman and SERS effects we monitored the route of material preparation from the modified DFO-S molecule to the colloidal aggregates. The results indicate that the functionalization of the chelating agent does not affect its binding ability towards Fe(III). The resulting functionalized silver nanoparticles are a promising SERS tag for operation in biological environments. The Fe-O stretching signature, arising when DFO-S grafted to silver nanoparticles binds Fe(III), could provide a tool for cation sensing in solution.

  5. Modeling Spin Fluctuations and Magnetic Excitations from Time-Dependent Density Functional Theory

    NASA Astrophysics Data System (ADS)

    Gorni, Tommaso; Timrov, Iurii; Dal Corso, Andrea; Baroni, Stefano

    Harnessing spin fluctuations and magnetic excitations in materials is key in many fields of technology, spanning from memory devices to information transfer and processing, to name but a few. A proper understanding of the interplay between collective and single-particle spin excitations is still lacking, and it is expected that first-principle simulations based on TDDFT may shed light on this interplay, as well as on the role of important effects such as relativistic ones and related magnetic anisotropies. All the numerical approaches proposed so far to tackle this problem are based on the computationally demanding solution of the Sternheimer equations for the response orbitals or the even more demanding solution of coupled Dyson equations for the spin and charge susceptibilities. The Liouville-Lanczos approach to TDDFT has already proven to be a valuable alternative, the most striking of its features being the avoidance of sums over unoccupied single-particle states and the frequency-independence of the main numerical bottleneck. In this work we present an extension of this methodology to magnetic systems and its implementation in the Quantum ESPRESSO distribution, together with a few preliminary results on the magnon dispersions in bulk Fe.

  6. Nanoscale visualization of functional adhesion/excitability nodes at the intercalated disc

    PubMed Central

    Leo-Macias, Alejandra; Agullo-Pascual, Esperanza; Sanchez-Alonso, Jose L.; Keegan, Sarah; Lin, Xianming; Arcos, Tatiana; Feng-Xia-Liang; Korchev, Yuri E.; Gorelik, Julia; Fenyö, David; Rothenberg, Eli; Delmar, Mario

    2016-01-01

    Intercellular adhesion and electrical excitability are considered separate cellular properties. Studies of myelinated fibres, however, show that voltage-gated sodium channels (VGSCs) aggregate with cell adhesion molecules at discrete subcellular locations, such as the nodes of Ranvier. Demonstration of similar macromolecular organization in cardiac muscle is missing. Here we combine nanoscale-imaging (single-molecule localization microscopy; electron microscopy; and ‘angle view' scanning patch clamp) with mathematical simulations to demonstrate distinct hubs at the cardiac intercalated disc, populated by clusters of the adhesion molecule N-cadherin and the VGSC NaV1.5. We show that the N-cadherin-NaV1.5 association is not random, that NaV1.5 molecules in these clusters are major contributors to cardiac sodium current, and that loss of NaV1.5 expression reduces intercellular adhesion strength. We speculate that adhesion/excitability nodes are key sites for crosstalk of the contractile and electrical molecular apparatus and may represent the structural substrate of cardiomyopathies in patients with mutations in molecules of the VGSC complex. PMID:26787348

  7. A simple model for the resonant vibrational excitation of molecules and the time evolution of electron-velocity distribution functions

    SciTech Connect

    Drallos, P.J.

    1989-01-01

    Part I. A simple model for the resonant vibrational excitation of a molecule by electron impact is proposed in which the potential curves of the electronic states of the molecule and its resonant anion are replaced by those of linear harmonic oscillators of arbitrary frequencies and equilibrium internuclear separations. A closed-form expression for the excitation amplitude is derived. Useful recursion relations among amplitudes are obtained which allow convenient evaluation of cross sections for vibrational excitation of Li{sub 2} and N{sub 2} by the impact of low energy electrons. Part II. A novel numerical technique for obtaining the time evolution of electron velocity and electron energy distribution functions in a gas in the presence of a uniform electric field is presented. Using this technique, the various swarm parameters can be evolved for sufficiently long times so that equilibrium can be reached without incurring any numerical instabilities. Results are presented for electron swarms in neon, argon, and a simple model gas, and also for positrons in neon.

  8. Cognitive Profiles of Adults with Asperger's Disorder, High-Functioning Autism, and Pervasive Developmental Disorder Not Otherwise Specified Based on the WAIS-III

    ERIC Educational Resources Information Center

    Kanai, Chieko; Tani, Masayuki; Hashimoto, Ryuichiro; Yamada, Takashi; Ota, Haruhisa; Watanabe, Hiromi; Iwanami, Akira; Kato, Nobumasa

    2012-01-01

    Little is known about the cognitive profiles of high-functioning Pervasive Developmental Disorders (PDD) in adults based on the Wechsler Intelligence Scale III (WAIS-III). We examined cognitive profiles of adults with no intellectual disability (IQ greater than 70), and in adults with Asperger's disorder (AS; n = 47), high-functioning autism (HFA;…

  9. Cobalt(III)-Catalyzed Synthesis of Indazoles and Furans by C–H Bond Functionalization/Addition/Cyclization Cascades

    PubMed Central

    2015-01-01

    The development of operationally straightforward and cost-effective routes for the assembly of heterocycles from simple inputs is important for many scientific endeavors, including pharmaceutical, agrochemical, and materials research. In this article we describe the development of a new air-stable cationic Co(III) catalyst for convergent, one-step benchtop syntheses of N-aryl-2H-indazoles and furans by C–H bond additions to aldehydes followed by in situ cyclization and aromatization. Only a substoichiometric amount of AcOH is required as an additive that is both low-cost and convenient to handle. The syntheses of these heterocycles are the first examples of Co(III)-catalyzed additions to aldehydes, and reactions are demonstrated for a variety of aromatic, heteroaromatic, and aliphatic derivatives. The syntheses of both N-aryl-2H-indazoles and furans have been performed on 20 mmol scales and should be readily applicable to larger scales. The reported heterocycle syntheses also demonstrate the use of directing groups that have not previously been applied to Co(III)-catalyzed C–H bond functionalizations. Additionally, the synthesis of furans demonstrates the first example of Co(III)-catalyzed functionalization of alkenyl C–H bonds. PMID:25494296

  10. A partial loss-of-function mutation in an Arabidopsis RNA polymerase III subunit leads to pleiotropic defects

    PubMed Central

    Johnson, Kaeli C. M.; Yu, Yu; Gao, Lei; Eng, Ryan C.; Wasteneys, Geoffrey O.; Chen, Xuemei; Li, Xin

    2016-01-01

    Plants employ five DNA-dependent RNA polymerases (Pols) in transcription. One of these polymerases, Pol III, has previously been reported to transcribe 5S rRNA, tRNAs, and a number of small RNAs. However, in-depth functional analysis is complicated by the fact that knockout mutations in Pol subunits are typically lethal. Here, we report the characterization of the first known viable Pol III subunit mutant, nrpc7-1. This mutant was originally isolated from a forward genetic screen designed to identify enhancers of the autoimmune mutant snc1, which contains a gain-of-function mutation in a nucleotide-binding leucine-rich repeat (NLR) immune receptor-encoding gene. The nrpc7-1 mutation occurs in an intron–exon splice site and results in intron retention in some NRPC7 transcripts. There is a global disruption in RNA equilibrium in nrpc7-1, exemplified by the altered expression of a number of RNA molecules, some of which are not reported to be transcribed by Pol III. There are developmental defects associated with the mutation, as homozygous mutant plants are dwarf, have stunted roots and siliques, and possess serrated leaves. These defects are possibly due to altered small RNA stability or activity. Additionally, the nrpc7-1 mutation confers an NLR-specific alternative splicing defect that correlates with enhanced disease resistance, highlighting the importance of alternative splicing in regulating NLR activity. Altogether, these results reveal novel roles for Pol III in maintaining RNA homeostasis, adjusting the expression of a diverse suite of genes, and indirectly modulating gene splicing. Future analyses using the nrpc7-1 mutant will be instrumental in examining other unknown Pol III functions. PMID:26865731