Proton and hydride transfers in solution: hybrid qm/mm free energy perturbation study

Journal of Physical Chemistry

Volumn 100, Issue 11, 1996, Pages 4466-4475

  Lawrence Ho, L ^a   MacKerell Jr , Alexander D ^a   Bash, Paul A ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; FREE ENERGY; HYDRIDES; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PHYSICAL CHEMISTRY; QUANTUM THEORY; SOLUTIONS;

FREE ENERGY PERTURBATIONS; INTERACTION ENERGY; PROTON TRANSFER; REACTION PATHWAYS;

PROTONS;

EID: 0030092256     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952578e     Document Type: Article

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