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Description of the solvent effects for large molecules: a linear scaling procedure

โœ Scribed by C.S. Pomelli; J. Tomasi

Book ID
114141246
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
257 KB
Volume
537
Category
Article
ISSN
0166-1280

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A practical procedure for the precise determination of electrostatic charges, which are evaluated by fitting the rigorous quantum mechanical molecular electrostatic potential to a monopole-monopole expression, is presented. The proposal of this procedure arises from the study of the minimum requirem