Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects.
Gilles TiraboschiBernard-Pierre RoquesNohad GreshPublished in: J. Comput. Chem. (1999)