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    JCC
    2008
    57views more  JCC 2008»
    Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic
    13 years 11 months ago
    Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic
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    Julien Pilmé, Jean-Philip Piquemal
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    JCC
    2008
    70views more  JCC 2008»
    High-precision calculation of Hartree-Fock energy of crystals
    13 years 11 months ago
    High-precision calculation of Hartree-Fock energy of crystals
    Download  www.homepages.ucl.ac.uk
    M. J. Gillan, D. Alfè, S. de Gironcoli, F. ...
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    JCC
    2008
    64views more  JCC 2008»
    QUILD: QUantum-regions interconnected by local descriptions
    13 years 11 months ago
    QUILD: QUantum-regions interconnected by local descriptions
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    Marcel Swart, F. Matthias Bickelhaupt
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    JCC
    2008
    57views more  JCC 2008»
    Pareto optimization in computational protein design with multiple objectives
    13 years 11 months ago
    Pareto optimization in computational protein design with multiple objectives
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    María Suárez, Pablo Tortosa, Javier ...
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    JCC
    2008
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    Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants
    13 years 11 months ago
    Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants
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    : We perform a systematic examination on the dependence of the calculated nuclear magnetic shielding constants on the chosen geometry for a selective set of density functional meth...
    Ying Zhang, Xin Xu, Yijing Yan
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    JCC
    2008
    66views more  JCC 2008»
    Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR)
    13 years 11 months ago
    Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR)
    Download  people.virginia.edu
    Abstract: A new drug design method, the multiple field three-dimensional quantitative structure
    Qishi Du, Ri-Bo Huang, Yu-Tuo Wei, Li-Qin Du, Kuo-...
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    JCC
    2008
    195views more  JCC 2008»
    pyVib, a computer program for the analysis of infrared and Raman optical activity
    13 years 11 months ago
    pyVib, a computer program for the analysis of infrared and Raman optical activity
    Download  doc.rero.ch
    : A new program called pyVib has been developed as a tool for the analysis of Gaussian (Gaussian 03, Gaussian Inc., Pittsburgh, PA) outputs of vibrational absorption (IR), Raman as...
    Mohamed Zerara
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    JCC
    2008
    111views more  JCC 2008»
    Highly accurate biomolecular electrostatics in continuum dielectric environments
    13 years 11 months ago
    Highly accurate biomolecular electrostatics in continuum dielectric environments
    Download  www.mth.msu.edu
    : Implicit solvent models based on the Poisson-Boltzmann (PB) equation are frequently used to describe the interactions of a biomolecule with its dielectric continuum environment. ...
    Y. C. Zhou, Michael Feig, G. W. Wei
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    JCC
    2008
    110views more  JCC 2008»
    On the structure of the inverse kinematics map of a fragment of protein backbone
    13 years 11 months ago
    On the structure of the inverse kinematics map of a fragment of protein backbone
    Download  ai.stanford.edu
    Loop closure in proteins requires computing the values of the inverse kinematics (IK) map for a backbone fragment with 2n 6 torsional degrees of freedom (dofs). It occurs in a va...
    R. James Milgram, Guanfeng Liu, Jean-Claude Latomb...
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    JCC
    2008
    51views more  JCC 2008»
    Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients
    13 years 11 months ago
    Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients
    Download  wheatley.chem.nottingham.ac.uk
    : Time-dependent coupled cluster theory, with unrestricted electron spins and full treatment of orbital rotation, is used to calculate polarizabilities at imaginary frequencies for...
    Richard J. Wheatley
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