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A non-local representation of the effective potential due to a molecular fragment

โœ Scribed by Renato Colle; Alessandro Curioni; Oriano Salvetti


Book ID
105077252
Publisher
Springer
Year
1993
Tongue
English
Weight
923 KB
Volume
86
Category
Article
ISSN
1432-2234

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Fast fragments: The development of a par
โœ Heather M. Netzloff; Mark S. Gordon ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 336 KB

## Abstract The Effective Fragment Potential (EFP) method for solvation decreases the cost of a fully quantum mechanical calculation by dividing a chemical system into an __ab initio__ region that contains the solute plus some number of solvent molecules, if desired, and an โ€œeffective fragmentโ€ reg