Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations

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Submitted on : Monday, May 13, 2019 - 11:32:59 AM
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Nohad Gresh, Jean-Philip Piquemal, Morris Krauss. Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations. Journal of Computational Chemistry, Wiley, 2005, 26 (11), pp.1113-1130. ⟨10.1002/jcc.20244⟩. ⟨hal-02127150⟩

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