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  • Articles: DFG German National Licenses  (161)
  • 2000-2004  (45)
  • 1995-1999  (116)
  • 1
    Electronic Resource
    Electronic Resource
    A multiconfiguration self-consistent field/molecular dynamics study of the (n→π*)1 transition of carbonyl compounds in liquid water (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 6308-6315 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A model is presented for the electrostatic component of solvatochromic shifts in vertical electronic excitation energies. The model, which makes use of the mean-field approximation, combines quantum mechanics (QM) in the description of the solute molecule and molecular mechanics (MM) in the description of the solvent. The method is implemented at the multiconfigurational self-consistent field level. We present illustrative applications to the (n→π*)1 transitions of formaldehyde, acetaldehyde, and acetone in liquid water. The solvent shifts obtained compare well with other ab initio QM/MM calculations and when the electron correlation components are included with the experimental solvent shift, but differ from the results obtained with semiempirical QM/MM and continuum models. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1308283
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  • 2
    Electronic Resource
    Electronic Resource
    Purification and Characterization of Guanine Nucleotide-Exchange Factor, eIF-2B, and p37 Calmodulin-Binding Protein from Calf Brain (1995)
    Oxford, UK : Blackwell Science Ltd
    Journal of neurochemistry 65 (1995), S. 0 
    Details
    ISSN: 1471-4159
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Medicine
    Notes: Abstract: Eukaryotic initiation factor 2B, or guanine nucleotide-exchange factor, has been purified for the first time from the brain by a novel procedure that allows the purification of initiation factor 2 as well and uses a salt wash postmicrosomal supernatant as starting material. The procedure includes a three-part chromatographic step in heparin-Sepharose and in SP-5PW and diethylaminoethyl-5PW ion-exchange high-performance chromatographies. The purification of the factors was followed by measuring activity in the guanine nucleotide-exchange assay and the capacity of initiation factor 2 to form a ternary complex with the initiation form of methionyl-tRNA and GTP. The method yields guanine nucleotide-exchange factor (75%) and highly purified initiation factor 2 (〉95%), which are separated in the last step. The exchange factor from the brain is a multimeric protein with five subunits of molecular masses of 82, 65, 52, 42, and 30 kDa; it stimulates ternary complex formation in the presence of GDP, and this activity is inhibited by N-ethylmaleimide. A 37-kDa protein that copurifies with initiation factors is characterized in this study as a new calmodulin-binding protein (p37); it is highly phosphorylated by casein kinase activities and can comigrate with the α subunit of initiation factor 2 under standard sodium dodecyl sulfate electrophoresis conditions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1046/j.1471-4159.1995.65020754.x
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  • 3
    Electronic Resource
    Electronic Resource
    Bi12(GaxBi1−x)O19.5 optical waveguides grown by pulsed laser deposition (1996)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 79 (1996), S. 8210-8215 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Bi12(GaxBi1−x)O19.5 (BGaO) films with thickness in the range 100–1000 nm have been deposited on (100) Y-stabilized zirconia (YSZ) and (100) Bi12GeO20 (BGO) substrates using a KrF excimer pulsed laser and polycrystalline targets with composition x=0.63–0.72. The laser power density threshold for ablation of the targets has been determined to be J0=4.8 J/cm2. A deposition rate of 0.03 A(ring)/pulse was found for the substrate-target distance (6 cm) and laser fluence (J=7 J/cm2) used. Transparent and crystalline films were obtained heating the substrate in the 450–550 °C range under 1.5×10−1 mbar of oxygen pressure. Films deposited on hot substrates have a Ga stoichiometry x=0.5 but a Bi content slightly lower than that corresponding to sillenite. Films deposited on YSZ show preferential orientation. From the x-ray diffraction results and the comparison of the ionic distributions, it has been concluded that the most likely orientation between both lattices is 〈310〉{130}BGaO(parallel)〈011〉{100}YSZ. A {100}BGaO(parallel){100}BGO epitaxy has been inferred from Rutherford backscattering analysis. On both substrates the films behave as step waveguides with refractive index close to the value determined in bulk BGaO. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.362461
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  • 4
    Electronic Resource
    Electronic Resource
    Analysis of current fluctuations in silicon pn+ and p+n homojunctions (1996)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 79 (1996), S. 6975-6981 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A detailed study of bipolar transport under forward-bias conditions is evaluated by Ensemble Monte Carlo simulation in two structures (p+n and pn+ junctions). The static characteristics of both structures are presented. In particular, this study focuses on a microscopic analysis of current fluctuations. A decomposition of the autocorrelation function of the total current fluctuations in electron, hole and crossed contributions is performed. In this way, the importance of each type of carrier in the spectral density of current fluctuations in both structures for a wide frequency range is determined. In the low frequency range, the presence of shot, thermal and excess noise was found. The Ensemble Monte Carlo method also permits ready evaluation of the noise equivalent temperature in both structures. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.361462
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  • 5
    Electronic Resource
    Electronic Resource
    Enhancing Current Treatments for Anxiety Disorders (2002)
    Oxford, UK : Blackwell Publishing Ltd
    Clinical psychology 9 (2002), S. 0 
    Details
    ISSN: 1468-2850
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Psychology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1093/clipsy.9.1.91
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  • 6
    Electronic Resource
    Electronic Resource
    The Adsorption of Triton X-100 at the Air-Aqueous Solution Interface (1995)
    s.l. : American Chemical Society
    Langmuir 11 (1995), S. 4515-4518 
    Details
    ISSN: 1520-5827
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/la00011a055
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  • 7
    Electronic Resource
    Electronic Resource
    Microscopic analysis of voltage noise operation mode in SiGe/Si bipolar heterojunctions: Influence of the SiGe strained layer (2000)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 88 (2000), S. 1511-1514 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A Monte Carlo analysis of bipolar transport and voltage fluctuations in a p+-Si/n-Si0.7Ge0.3 heterojunction and in a p+n Si homojunction under different operation regimes is presented. Comparison of the spectral density of voltage fluctuations at low frequency, SV(x,0), between both structures reveals the strong effect of the SiGe layer on the noise behavior in the heterojunction. Alloy scattering hinders the electron mobility enhancement expected from the removal of valley degeneracy in the SiGe layer. Despite this mobility reduction, the greater accumulation of carriers in the low-doped region supported by the valence band discontinuity reduce SV(x,0) in the heterojunction for a given average voltage. This study also reveals the impact of hot carriers on noise performance in the quasisaturation regime of both diodes. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.373847
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  • 8
    Electronic Resource
    Electronic Resource
    A theoretical study of liquid alcohols using averaged solvent electrostatic potentials obtained from molecular dynamics simulations: Methanol, ethanol and propanol (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 1613-1620 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We applied a quantum mechanics/molecular mechanics method that makes use of the mean field approximation to study the polarization of several alcohols in the liquid phase. The method is based on the calculation of the averaged solvent electrostatic potential from molecular dynamics data. Because of the reduced number of quantum calculations that our approximation involves, it permits the use of flexible basis sets, the consideration of the electron correlation and the solvent and solute polarization. We found that the molecules studied undergo strong polarization when they pass from the gas to the liquid phase. From this point of view, the polarization methanol displays a behavior lightly different from ethanol and propanol. The vaporization energies are very well reproduced especially when the correlation energy is included. The differences with the experimental values are less than 3% in the three systems studied. Finally, we consider the effect on the thermodynamics and the structure of the solution of the choice of the Lennard-Jones parameters. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1430253
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  • 9
    Electronic Resource
    Electronic Resource
    Effect of chemical reactions on decaying isotropic turbulence (1998)
    [S.l.] : American Institute of Physics (AIP)
    Physics of Fluids 10 (1998), S. 1715-1724 
    Details
    ISSN: 1089-7666
    Source: AIP Digital Archive
    Topics: Physics
    Notes: There have been many studies of turbulent combustion flows, however the interaction between turbulent motion and the chemical reactions that occur in hypersonic flows has not been studied. In these flows, the rate of product formation depends almost exclusively on the temperature, and small temperature fluctuations may produce large changes in the rate of product formation. To study this process, we perform direct numerical simulations of reacting isotropic turbulence decay under conditions typical of a hypersonic turbulent boundary layer flow. We find that there is a positive feedback between the turbulence and exothermic reactions. That is, positive temperature fluctuations increase the reaction rate, thereby increasing the heat released by the reaction, which further increases the temperature. Simultaneously, the pressure increases causing localized expansions and compressions that feed the turbulent kinetic energy. The Reynolds stress budget shows that the feedback occurs through the pressure-strain term. We also find that the strength of the feedback depends on how much heat is released, the rate at which it is released, and the turbulent Mach number. The feedback process is negative for endothermic reactions, and temperature fluctuations are damped. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.869688
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  • 10
    Electronic Resource
    Electronic Resource
    Subgrid-scale model for the temperature fluctuations in reacting hypersonic turbulent flows (1999)
    [S.l.] : American Institute of Physics (AIP)
    Physics of Fluids 11 (1999), S. 2765-2771 
    Details
    ISSN: 1089-7666
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A direct numerical simulation (DNS) database is used to develop a model of subgrid-scale temperature fluctuations for use in large-eddy simulations of turbulent, reacting hypersonic flows. The proposed model uses a probability density representation of the temperature fluctuations. The DNS database reveals a physically consistent relation between the resolved-scale flow conditions that may be used to predict the standard deviation of the Gaussian probability density function (PDF). The model is calibrated and tested by comparison to simulations of decaying isotropic turbulence. The conditional single-variable PDF model is found to capture the fluctuations in temperature and product formation. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.870135
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