Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases.

Hong, Gongyi; Rosta, Edina; Warshel, Arieh

Hong, Gongyi; Rosta, Edina; Warshel, Arieh.

Affiliation

Hong G; Department of Chemistry, University of Southern California, 3620 S. McClintock Ave., Los Angeles, 90089-1062, USA.

J Phys Chem B ; 110(39): 19570-4, 2006 Oct 05.

Article in En | MEDLINE | ID: mdl-17004821

Subject(s)

Chemistry, Physical/methods; Algorithms; Models, Biological; Models, Chemical; Models, Molecular; Models, Statistical; Models, Theoretical; Solutions; Surface Properties; Thermodynamics

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Collection: 01-internacional Database: MEDLINE Main subject: Chemistry, Physical Type of study: Qualitative_research / Risk_factors_studies Language: En Journal: J Phys Chem B Journal subject: QUIMICA Year: 2006 Document type: Article Affiliation country: United States

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