Calculations of the Electric Fields in Liquid Solutions

Fried, S. D.; Wang, L.-P.; Boxer, S. G.; Ren, P.; Pande, V. S. J. Phys. Chem. B 2013, 117, 16236–16248. [DOI]

This is a technical paper that develops computational methods to calculate electric fields using the AMOEBA polarizable force field, as well as at other levels of theory. We make systematic comparisons among the different models, and show when (and why) an explicit treatment of polarization is important.

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