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Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries

✍ Scribed by Mennucci, Benedetta; Tomasi, Jacopo


Book ID
118051086
Publisher
American Institute of Physics
Year
1997
Tongue
English
Weight
377 KB
Volume
106
Category
Article
ISSN
0021-9606

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Continuum solvation models: A new approa
✍ Mennucci, Benedetta; Tomasi, Jacopo 📂 Article 📅 1997 🏛 American Institute of Physics 🌐 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