Quantum-chemistry based calibration of the alkali metal cation series (Li + Cs + ) for large-scale polarizable molecular mechanics/dynamics simulations - Archive ouverte HAL
Journal Articles Journal of Computational Chemistry Year : 2015

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

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Theoretical and/or physical chemistry

Jean-Philip Piquemal  : Connect in order to contact the contributor

https://hal.science/hal-02126857

Submitted on : Monday, May 13, 2019-6:51:11 AM

Last modification on : Thursday, April 11, 2024-1:08:12 PM

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hal-02126857 , version 1 (13-05-2019)

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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, 2015, 36 (5), pp.285-302. ⟨10.1002/jcc.23801⟩. ⟨hal-02126857⟩

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