Ab initio QM/MM simulation with proper sampling: "First principle" calculations of the free energy of the autodissociation of water in aqueous solution

Journal of Physical Chemistry B

Volumn 106, Issue 51, 2002, Pages 13333-13343

  Štrajbl, Marek ^a   Hong, Gongyi ^a   Warshel, Arieh ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AUTODISSOCIATION; CONSTRAINED DENSITY FUNCTIONAL THEORY; EMPIRICAL VALENCE BOND; QUANTUM MECHANICAL MOLECULAR MECHANICS SIMULATION;

ACTIVATION ENERGY; CALCULATIONS; COMPUTATIONAL METHODS; DISSOCIATION; HAMILTONIANS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SOLUTIONS; VAN DER WAALS FORCES; WATER;

FREE ENERGY;

EID: 0037180863     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021625h     Document Type: Article

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