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Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?

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https://hal.archives-ouvertes.fr/hal-02126864
Contributor : Jean-Philip Piquemal <>
Submitted on : Monday, May 13, 2019 - 7:06:21 AM
Last modification on : Friday, March 27, 2020 - 2:19:40 AM

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Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard Maroun, Nohad Gresh. Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?. Journal of Computational Chemistry, Wiley, 2013, 34 (13), pp.1125-1135. ⟨10.1002/jcc.23242⟩. ⟨hal-02126864⟩

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