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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 46(18), p. 31850-31861
DOI: 10.1039/c6cp04094b
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Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models
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Abstract
A strategy based on molecular mechanics free energy of perturbation, seeded by quantum mechanics, is presented to take solvation energies into account in the context of periodic, solid–liquid interfaces.