Solvation at surfaces and interfaces: A quantum-mechanical/continuum approach including nonelectrostatic contributions
作者： Krzysztof Mozgawa , Benedetta Mennucci , Luca Frediani
DOI: 10.1021/JP4117276
关键词:
摘要: We present an integrated QM/classical approach to treat solvation at diffuse solvent surfaces and interfaces within the framework of continuum models. Solvation energy is divided into electrostatics, dispersion, repulsion, cavitation contributions, which are all modeled a QM formulation with exception cavitation. The model tested by studying profiles small molecules comparing them atomistic simulations available in literature. good agreement found two investigated sets systems indicates both feasibility semiquantitative accuracy approach.
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