An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution

Journal of Chemical Physics

Volumn 119, Issue 21, 2003, Pages 11285-11297

  Iftimie, Radu ^a,b   Salahub, Dennis ^c   Schofield, Jeremy ^a  

^a UNIVERSITY OF TORONTO   (Canada)

^b NEW YORK UNIVERSITY   (United States)

^c UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CALCULATIONS; CHARGE TRANSFER; CONDENSATION; DIELECTRIC RELAXATION; MONTE CARLO METHODS; PHASE TRANSITIONS; PROTONS; SOLUTIONS;

CHEMICAL TRANSFORMATIONS; CONDENSED PHASE REACTIONS; GAS-PHASE CALCULATIONS; SOLVENT MOLECULES; TRANSITION STATE THEORY;

MOLECULAR DYNAMICS;

EID: 0346780370     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1622653     Document Type: Article

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