Efficient global representations of potential energy functions: Trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics

Journal of Chemical Physics

Volumn 130, Issue 2, 2009, Pages

  Tishchenko, Oksana ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CURVE FITTING; DYNAMICS; ELECTRONIC PROPERTIES; ELECTRONIC STATES; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PHASE INTERFACES; POTENTIAL ENERGY; POTENTIAL ENERGY FUNCTIONS; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; PROGRAMMING THEORY; QUANTUM CHEMISTRY; RATE CONSTANTS; REACTION KINETICS;

ENERGY FUNCTIONS; ENERGY SURFACES; FORCE FIELD (FF); GAS PHASE; LIQUID-PHASE; MEAN FORCES; MODEL REACTIONS; MOLECULAR-DYNAMICS (MD) SIMULATIONS; MULTICONFIGURATION; QUASI-CLASSICAL TRAJECTORY CALCULATIONS; REACTION COORDINATE (RC); REACTION PATHS; TRAJECTORY CALCULATIONS; TRANSITION STATE THEORY (TST);

MECHANICS;

EID: 58449097905     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3042145     Document Type: Article

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