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

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Authors: Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, Nohad Gresh

Journal title: Journal of Computational Chemistry

Journal number: 36/5

Journal publisher: John Wiley & Sons Inc.

Published year: 2015

Published pages: 285-302

DOI identifier: 10.1002/jcc.23801

ISSN: 0192-8651