Continuum solvation models: A new approa
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Mennucci, Benedetta; Tomasi, Jacopo
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Article
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1997
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American Institute of Physics
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English
⚖ 377 KB
In continuum solvation models the definition of a cavity that embeds the solute molecule leads to problems related to the portion of solute’s electronic charge lying outside its boundaries (charge tails). The correction strategies developed so far can be shown to work insufficiently, since they only