๐”– Bobbio Scriptorium
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ChemInform Abstract: A Universal Organic Solvation Model

โœ Scribed by D. J. GIESEN; M. Z. GU; C. J. CRAMER; D. G. TRUHLAR

Publisher
John Wiley and Sons
Year
2010
Weight
24 KB
Volume
28
Category
Article
ISSN
0931-7597

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โœฆ Synopsis

1997

phase equilibria, interface equilibria, association equilibria phase equilibria, interface equilibria, association equilibria L 3000

35 -023

A Universal Organic Solvation Model -(a universal model for the solvation energy, in almost any organic solvent, of molecules containing C, H, and the seven most common heteroatoms; it can be applied to transition states and stable compounds including proteins). - (GIESEN, D.

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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