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

Jiali Gao; Alhambra, Cristobal
July 1997
Journal of Chemical Physics;7/22/1997, Vol. 107 Issue 4, p1212
Academic Journal
Describes a hybrid semiempirical quantum mechanical and lattice-sum method for electrostatic interactions in fluid simulations. Semiempirical Ewald integrals; Computational details; Free energy changes.


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