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    Improved grid-based algorithm for Bader charge allocation
    13 years 4 months ago
    Improved grid-based algorithm for Bader charge allocation
    Download  theory.cm.utexas.edu
    : An improvement to the grid-based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted ...
    Edward Sanville, Steven D. Kenny, Roger Smith, Gra...
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