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    JCC
    2007
    63views more  JCC 2007»
    Quantum correction to the pair distribution function
    13 years 11 months ago
    Quantum correction to the pair distribution function
    Download  biophysics.asu.edu
    : We report a numerical technique that allows the quantum effects of zero-point motion to be incorporated into Pair Distribution Functions calculated classically for molecules usin...
    V. A. Levashov, S. J. L. Billinge, M. F. Thorpe
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    JCC
    2007
    115views more  JCC 2007»
    The role of radial nodes of atomic orbitals for chemical bonding and the periodic table
    13 years 11 months ago
    The role of radial nodes of atomic orbitals for chemical bonding and the periodic table
    Download  depa.pquim.unam.mx
    : The role of radial nodes, or of their absence, in valence orbitals for chemical bonding and periodic trends is discussed from a unified viewpoint. In particular, we emphasize th...
    Martin Kaupp
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    JCC
    2007
    131views more  JCC 2007»
    An extended dead-end elimination algorithm to determine gap-free lists of low energy states
    13 years 11 months ago
    An extended dead-end elimination algorithm to determine gap-free lists of low energy states
    Download  www.cs.duke.edu
    : Proteins are flexible systems and commonly populate several functionally important states. To understand protein function, these states and their energies have to be identified...
    Edda Kloppmann, G. Matthias Ullmann, Torsten Becke...
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    JCC
    2007
    69views more  JCC 2007»
    Discrimination of dynamical system models for biological and chemical processes
    13 years 11 months ago
    Discrimination of dynamical system models for biological and chemical processes
    Download  biocomputing.mi.fu-berlin.de
    In technical chemistry, systems biology and biotechnology, the construction of predictive models has become an essential step in process design and product optimization. Accurate ...
    Sönke Lorenz, Elmar Diederichs, Regina Telgma...
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    JCC
    2007
    90views more  JCC 2007»
    Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
    13 years 11 months ago
    Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
    Download  www.sciencenet.cn
    Abstract: The relative aromaticity of benzenoid rings in the linear polyacenes is investigated using two novel aromaticity approaches. According to the first, the aromaticity of i...
    Patrick Bultinck, Robert Ponec, Ramon Carbó...
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    JCC
    2007
    82views more  JCC 2007»
    Can an OH radical form a strong hydrogen bond? A theoretical comparison with H2O
    13 years 11 months ago
    Can an OH radical form a strong hydrogen bond? A theoretical comparison with H2O
    Download  chem.hamilton.edu
    Chin-Hung Lai, Pi-Tai Chou
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    JCC
    2007
    82views more  JCC 2007»
    Peptide reagent design based on physical and chemical properties of amino acid residues
    13 years 11 months ago
    Peptide reagent design based on physical and chemical properties of amino acid residues
    Download  people.virginia.edu
    : It has tremendous values for both drug discovery and basic research to develop a solid bioinformatical tool for guiding peptide reagent design. Based on the physical and chemical...
    Qishi Du, Ri-Bo Huang, Yu-Tuo Wei, Cheng-Hua Wang,...
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    JCC
    2007
    70views more  JCC 2007»
    Self-organizing superimposition algorithm for conformational sampling
    13 years 11 months ago
    Self-organizing superimposition algorithm for conformational sampling
    Download  www.wag.caltech.edu
    Abstract: A novel self-organizing algorithm for conformational sampling is introduced, in which precomputed conformations of rigid fragments are used as templates to enforce the de...
    Fangqiang Zhu, Dimitris K. Agrafiotis
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    JCC
    2007
    56views more  JCC 2007»
    Molecular structures of the two most stable conformers of free glycine
    13 years 11 months ago
    Molecular structures of the two most stable conformers of free glycine
    Download  theop11.chem.elte.hu
    Veronika Kasalová, Wesley D. Allen, Henry F...
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    JCC
    2007
    110views more  JCC 2007»
    Improved grid-based algorithm for Bader charge allocation
    13 years 11 months ago
    Improved grid-based algorithm for Bader charge allocation
    Download  theory.cm.utexas.edu
    : An improvement to the grid-based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted ...
    Edward Sanville, Steven D. Kenny, Roger Smith, Gra...
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