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    JCC
    2007
    71views more  JCC 2007»
    A survey of recent developments in ab initio valence bond theory
    13 years 10 months ago
    A survey of recent developments in ab initio valence bond theory
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    Abstract: Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of ab initio methods, ...
    Philippe C. Hiberty, Sason Shaik
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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 10 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
    127views more  JCC 2007»
    Prediction of GFP spectral properties using artificial neural network
    13 years 10 months ago
    Prediction of GFP spectral properties using artificial neural network
    Download  www.scisoc.or.th
    Abstract: In this study, we applied artificial neural network, implementing the backpropagation algorithm, for the prediction of the excitation and emission maxima of green fluores...
    Chanin Nantasenamat, Chartchalerm Isarankura-Na-Ay...
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    JCC
    2008
    132views more  JCC 2008»
    The implementation of a fast and accurate QM/MM potential method in Amber
    13 years 10 months ago
    The implementation of a fast and accurate QM/MM potential method in Amber
    Download  www.rosswalker.co.uk
    Abstract: Version 9 of the Amber simulation programs includes a new semi-empirical hybrid QM/MM functionality. This includes support for implicit solvent (generalized Born) and for...
    Ross C. Walker, Michael F. Crowley, David A. Case
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    JCC
    2008
    84views more  JCC 2008»
    Explicit ion, implicit water solvation for molecular dynamics of nucleic acids and highly charged molecules
    13 years 10 months ago
    Explicit ion, implicit water solvation for molecular dynamics of nucleic acids and highly charged molecules
    Download  crystal.med.upenn.edu
    : An explicit ion, implicit water solvent model for molecular dynamics was developed and tested with DNA and RNA simulations. The implicit water model uses the finite difference Po...
    Ninad V. Prabhu, Manoranjan Panda, Qingyi Yang, Ki...
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