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Quantum-chemistry based calibration of the alkali metal cation series (Li + Cs + ) for large-scale polarizable molecular mechanics/dynamics simulations

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https://hal.archives-ouvertes.fr/hal-02126857
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Monday, May 13, 2019 - 6:51:11 AM
Last modification on : Thursday, March 31, 2022 - 8:20:03 AM

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Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, et al.. Quantum-chemistry based calibration of the alkali metal cation series (Li + Cs + ) for large-scale polarizable molecular mechanics/dynamics simulations. Journal of Computational Chemistry, Wiley, 2015, 36 (5), pp.285-302. ⟨10.1002/jcc.23801⟩. ⟨hal-02126857⟩

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