The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model
نویسندگان
چکیده
منابع مشابه
The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model.
Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum solvation models to approximate the effect of the solvent. Previous solvation models either involve a parametrization based on atomic radii, which limits the clas...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4907731