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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 Gresh
Published in: J. Comput. Chem. (1999)
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