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

Journal of Physical Chemistry B

Volumn 110, Issue 39, 2006, Pages 19570-19574

  Hong, Gongyi ^a   Rosta, Edina ^a   Warshel, Arieh ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; FREE ENERGY; HAMILTONIANS; PROBABILITY DENSITY FUNCTION; PROTEINS;

ADIABATIC SURFACES; CONSTRAINED DENSITY FUNCTIONAL THEORY (CDFT); EMPIRICAL VALENCE BOND (EVB); FROZEN DENSITY FUNCTIONAL THEORY (FDFT);

SURFACE REACTIONS;

EID: 33750362070     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0625199     Document Type: Article

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