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VBSM: A Solvation Model Based on Valence Bond Theory †

✍ Scribed by Su, Peifeng; Wu, Wei; Kelly, Casey P.; Cramer, Christopher J.; Truhlar, Donald G.


Book ID
127107487
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
102 KB
Volume
112
Category
Article
ISSN
1089-5639

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Atomic surface tensions are parameterized for use with solvation models in which the electrostatic part of the calculation is based on the conductor-like screening model (COSMO) and the semiempirical molecular orbital methods AM1, PM3, and MNDO/d. The convergence of the calculated polarization free