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"Joint quantum chemical and polarizable molecular mechanics investigation ..."

Gilles Tiraboschi, Bernard-Pierre Roques, Nohad Gresh (1999)

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DOI: 10.1002/(SICI)1096-987X(199910)20:13<1379::AID-JCC5>3.0.CO;2-0

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type: Journal Article

metadata version: 2020-04-01

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Gilles Tiraboschi, Bernard-Pierre Roques, Nohad Gresh:
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. J. Comput. Chem. 20(13): 1379-1390 (1999)

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