A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies
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DOI: 10.1021/acs.jcim.9b01005
Abstract: Classical nonpolarizable models, normally based on a combination of Lennard-Jones sites and point charges, are extensively used to model thermodynamic properties of fluids, including solvation. An important shortcoming of these models is that they do… read more here.
Keywords: solvation free; solvation; free energies; polarization ... See more keywords