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    JCC
    2008
    195views more  JCC 2008»
    pyVib, a computer program for the analysis of infrared and Raman optical activity
    14 years 12 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
    88views more  JCC 2008»
    A self-organizing algorithm for molecular alignment and pharmacophore development
    14 years 12 months ago
    A self-organizing algorithm for molecular alignment and pharmacophore development
    Download  www.dimitris-agrafiotis.com
    Abstract: We present a method for simultaneous three-dimensional (3D) structure generation and pharmacophorebased alignment using a self-organizing algorithm called Stochastic Prox...
    Deepak Bandyopadhyay, Dimitris K. Agrafiotis
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    JCC
    2008
    131views more  JCC 2008»
    An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations
    14 years 12 months ago
    An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations
    Download  www.wag.caltech.edu
    : Quantum Monte Carlo (QMC) calculations require the generation of random electronic configurations with respect to a desired probability density, usually the square of the magnitu...
    Daniel R. Fisher, David R. Kent IV, Michael T. Fel...
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