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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 4 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 4 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 4 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 4 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 4 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 4 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 4 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 4 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 4 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 4 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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