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

Thu, 01 Jan 2015 00:00:00 +0100

Todor Dudev , Mike Devereux , Markus Meuwly, Carmay Lim , Jean-Philip Piquemal , Nohad Gresh:
Quantum-chemistry based calibration of the alkali metal cation series (Li⁺-Cs⁺) for large-scale polarizable molecular mechanics/dynamics simulations. J. Comput. Chem. 36(5): 285-302 (2015)