A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field

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https://hal.archives-ouvertes.fr/hal-02126862
Contributor : Jean-Philip Piquemal <>
Submitted on : Monday, May 13, 2019 - 6:58:19 AM
Last modification on : Wednesday, May 15, 2019 - 11:12:09 AM

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Mike Devereux, Nohad Gresh, Jean-Philip Piquemal, Markus Meuwly. A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field. Journal of Computational Chemistry, Wiley, 2014, 35 (21), pp.1577-1591. ⟨10.1002/jcc.23661⟩. ⟨hal-02126862⟩

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