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Jin Yu Xiang and Jay W. Ponder A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force field Journal of Computational Chemistry 34

Version of Record online: 5 DEC 2012 | DOI: 10.1002/jcc.23190

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The accurate description of d-orbital electronic effects is important for reliable molecular mechanics simulation of third-row transition metal ions. An efficient polarizable force field parameterization is proposed for aqueous Cu(II) and Zn(II) ions that utilizes a valence bond model to treat d-shell energetics.

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