TITLE

A hybrid semiempirical quantum mechanical and lattice-sum method for electrostatic interactions

AUTHOR(S)
Jiali Gao; Alhambra, Cristobal
PUB. DATE
July 1997
SOURCE
Journal of Chemical Physics;7/22/1997, Vol. 107 Issue 4, p1212
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Describes a hybrid semiempirical quantum mechanical and lattice-sum method for electrostatic interactions in fluid simulations. Semiempirical Ewald integrals; Computational details; Free energy changes.
ACCESSION #
4237446

 

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