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Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes

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https://hal.archives-ouvertes.fr/hal-02126872
Contributor : Jean-Philip Piquemal <>
Submitted on : Monday, May 13, 2019 - 7:17:56 AM
Last modification on : Friday, March 27, 2020 - 2:45:08 AM

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Robin Chaudret, Nohad Gresh, Olivier Parisel, Jean-Philip Piquemal. Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes. Journal of Computational Chemistry, Wiley, 2011, 32 (14), pp.2949-2957. ⟨10.1002/jcc.21865⟩. ⟨hal-02126872⟩

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