What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?
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DOI: 10.1021/acs.jctc.2c01123
Abstract: In classical nonpolarizable models, electrostatic interactions are usually described by assigning fixed partial charges to interaction sites. Despite the multitude of methods and theories proposed over the years for partial charge assignment, a fundamental question… read more here.
Keywords: dipole moment; liquid phase; nonpolarizable models; polarization ... See more keywords