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    JCC
    2002
    38views more  JCC 2002»
    Four-component relativistic Kohn-Sham theory
    14 years 9 months ago
    Four-component relativistic Kohn-Sham theory
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    : A four-component relativistic implementation of Kohn
    Trond Saue, Trygve Helgaker
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    JCC
    2002
    74views more  JCC 2002»
    Improved RGF method to find saddle points
    14 years 9 months ago
    Improved RGF method to find saddle points
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    : The predictor-corrector method for following a reduced gradient (RGF) to determine saddle points [Quapp, W. et al., J Comput Chem 1998, 19, 1087] is further accelerated by a modi...
    Michael Hirsch, Wolfgang Quapp
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    JCC
    2002
    78views more  JCC 2002»
    Gravitational smoothing as a global optimization strategy
    14 years 9 months ago
    Gravitational smoothing as a global optimization strategy
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    : An optimization scheme for atomic cluster structures, based on exaggerating the importance of the gravitational force, is introduced. Results are presented for calculations on Le...
    T. W. Whitfield, John E. Straub
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    JCC
    2002
    85views more  JCC 2002»
    Efficiency of the multicanonical simulation method as applied to peptides of increasing size: The heptapeptide deltorphin
    14 years 9 months ago
    Efficiency of the multicanonical simulation method as applied to peptides of increasing size: The heptapeptide deltorphin
    Download  www.ccbb.pitt.edu
    : The advantage of the multicanonical (MUCA) simulation method of Berg and coworkers over the conventional Metropolis method is in its ability to move a system effectively across e...
    Fatih Yaar, Handan Arkin, Tarik Çelik, Bern...
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    JCC
    2002
    73views more  JCC 2002»
    Linear scaling approaches to quantum macromolecular similarity: Evaluating the similarity function
    14 years 9 months ago
    Linear scaling approaches to quantum macromolecular similarity: Evaluating the similarity function
    Download  www.molspaces.com
    : The evaluation of the electron density based similarity function scales quadratically with respect to the size of the molecules for simplified, atomic shell densities. Due to the...
    Pere Constans
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