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

Journal of Computational Chemistry

Volumn 20, Issue 13, 1999, Pages 1379-1390

  Tiraboschi, Gilles ^a   Roques, Bernard Pierre ^a   Gresh, Nohad ^a  

^a CNRS   (France)

Author keywords

ab initio; Bidentate; Binding modes; Monodentate; Nonadditivity effects; Polycoordinated Zn2+; Through water

Indexed keywords

EID: 0001683231     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199910)20:13<1379::AID-JCC5>3.0.CO;2-0     Document Type: Review

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