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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
    88views more  JCC 2008»
    A self-organizing algorithm for molecular alignment and pharmacophore development
    13 years 4 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
    13 years 4 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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