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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 2975-2986 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Athermal, tethered chains are modeled with density functional (DFT) theory for both the explicit solvent and continuum solvent cases. The structure of DFT is shown to reduce to self-consistent-field theory in the incompressible limit where there is symmetry between solvent and monomer, and to single-chain-mean-field (SCMF) theory in the continuum solvent limit. We show that by careful selection of the reference and ideal systems in DFT theory, self-consistent numerical solutions can be obtained, thereby avoiding the single chain Monte Carlo simulation in SCMF theory. On long length scales, excellent agreement is seen between the simplified DFT theory and molecular dynamics simulations of both continuum solvents and explicit-molecule solvents. In order to describe the structure of the polymer and solvent near the surface it is necessary to include compressibility effects and the nonlocality of the field. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Journal of mathematical chemistry 14 (1993), S. 141-152 
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract The quantum-chemical calculation for pig insulin was done by the ENFC method in which the matrix elements were calculated in the ab initio level with the help of a minimal basis. The aqueous solution surrounding insulin was simulated by putting point charges around the residues that have electric charges. The electronic density of states (DOS) of insulin confirmed the conclusions obtained from aperiodic model peptide chains. It is shown that the frontier orbitals of the insulin were mainly localized on those residues which are involved in the expression of biological activity of insulin.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Journal of mathematical chemistry 14 (1993), S. 121-139 
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract The NFC (negative factor counting) method ws extended to solve the eigenvalue problem of tridiagonal block matrices with elements corresponding to cross links which may be derived from the quantum-chemical calculation on a native protein molecule. The mathematical proof of the necessary theorem is given in detail.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Journal of global optimization 15 (1999), S. 235-260 
    ISSN: 1573-2916
    Keywords: Global optimization ; Multiple-minima problem ; Protein folding ; Structure prediction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mathematics
    Notes: Abstract Protein folding is a very difficult global optimization problem. Furthermore it is coupled with the difficult task of designing a reliable force field with which one has to search for the global minimum. A summary of a series of optimization methods developed and applied to various problems involving polypeptide chains is described in this paper. With recent developments, a computational treatment of the folding of globular proteins of up to 140 residues is shown to be tractable.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 491-506 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Quantum chemical calculations for two different kinds of native proteins (pig insulin and hen egg white lysozyme) were done by the extended negative factor counting method in which the matrix elements have been calculated at the ab initio level with the help of a minimal basis and the simulation of the aqueous solution environment. The hopping conductivities were worked out by the formulas of the random walk theory of Lax and co-workers. The electronic density of states of these native proteins confirmed the conclusions obtained previously from aperiodic model peptides chains. The results show that the ac conductivity vs. frequency curve of these native proteins lies in the range of some typical good inorganic amorphous conductors and thus confirm that proteins, if doped, are amorphous conductors. The behavior of the ac conductivities of the proteins in different ranges of frequencies are discussed. © 1994 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Publication Date: 2016-11-01
    Electronic ISSN: 2158-3226
    Topics: Physics
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  • 7
    Publication Date: 2019
    Description: The precipitation diurnal cycle (PDC) varies with the season and location. Its link to large-scale weather circulations has been studied in different regions. However, comparable information is lacking for Central Europe. Two decades of hourly precipitation data were combined with records of objective weather patterns over Germany, focusing on the general atmospheric wind directions (WD). The PDC is characterized by the frequency and the average amount of hourly precipitation. The precipitation frequency generally has two peaks: one in the morning and the other in the afternoon. The morning peak of the precipitation amount is small compared to that of the afternoon peak. Remarkably, WD has a prominent influence on the PDC. Days with southwesterly WD have a high afternoon peak and a lower morning peak, while days with northwesterly WD have a high morning peak and a lower afternoon peak. Furthermore, the seasonal variations of PDC are dominated by the seasonal frequency of WD classes. This study presents a general overview of the PDC in Germany with regard to its variation with seasonality, geographical location, elevation, and WD.
    Electronic ISSN: 2073-4433
    Topics: Geosciences
    Published by MDPI
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  • 8
    Publication Date: 2015-07-15
    Description: Superior optical, thermal, and mechanical properties of transparent ceramics are very important in the applications of solid lasers, solid-state lighting, and transparent armors. Herein, a series of (Dy 0.03 Ce x Y 0.97− x ) 3 Al 5 O 12 transparent ceramics were fabricated using vacuum reactive sintering method. Importantly, these Dy 3+ /Ce 3+ codoped yttrium aluminum garnet (YAG) transparent ceramics served as single-composition tunable white-light phosphors for UV-LEDs is developed for the first time. By combining with commercially available UV-LEDs directly, the optimal chromaticity coordinates and correlated color temperature (CCT) are ( x  = 0.33, y  = 0.35) and 5609 K, respectively. Notably, the codoping of Ce 3+ enhances the luminescent intensity of Dy 3+ ions while excited at 327 nm. The emission color of YAG transparent ceramics can be tuned from white to yellow through energy transfer between Dy 3+ and Ce 3+ . These new phosphors, possessing of pure CIE chromaticity and environmentally friendly nature, are promising for applications in white UV-LEDs.
    Print ISSN: 0002-7820
    Electronic ISSN: 1551-2916
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Published by Wiley
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  • 9
    Publication Date: 2015-12-19
    Description: The electronic structure and thermoelectric properties of MTl 9 Te 6 (M = Bi, Sb) were studied using density functional theory and the semiclassical Boltzmann theory. It is found that the band gaps of BiTl 9 Te 6 and SbTl 9 Te 6 are equal to 0.59 eV and 0.72 eV, respectively. The relative large band gap and strong coupling between Sb s and Te p are helpful to the thermoelectric properties of SbTl 9 Te 6 . Near the bottom of the conduction bands, the number of band valleys of SbTl 9 Te 6 is four and is larger than that of BiTl 9 Te 6 (two band valleys), which will increase its Seebeck coefficient. Although BiTl 9 Te 6 has a larger electrical conductivity relative to relaxation time ( σ / τ ) along the z-direction than that of SbTl 9 Te 6 , the results show that the transport properties of SbTl 9 Te 6 are better than those of BiTl 9 Te 6 possibly due to its large Seebeck coefficient. The maximum value of power factor relative to relaxation time (S 2 σ / τ ) for SbTl 9 Te 6 reaches 4.30 × 10 11  W/K 2 m s at 900 K, that is, originated from its relatively large Seebeck coefficient, suggesting its promising thermoelectric performance at high temperature.
    Print ISSN: 0021-8979
    Electronic ISSN: 1089-7550
    Topics: Physics
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  • 10
    Publication Date: 2016-06-14
    Description: Author(s): Bohdan Senyuk, Qingkun Liu, Ye Yuan, and Ivan I. Smalyukh Nematic colloids exhibit a large diversity of topological defects and structures induced by colloidal particles in the orientationally ordered liquid crystal host fluids. These defects and field configurations define elastic interactions and medium-mediated self-assembly, as well as serve as model s… [Phys. Rev. E 93, 062704] Published Mon Jun 13, 2016
    Keywords: Liquid Crystals
    Print ISSN: 1539-3755
    Electronic ISSN: 1550-2376
    Topics: Physics
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