KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results

Journal of Computational Chemistry

Volumn 35, Issue 1, 2014, Pages 82-93

  Canneaux, Sébastien ^a   Bohr, Frédéric ^b   Henon, Eric ^b  

^a UNIV LILLE   (France)

^b UNIVERSITÉ DE REIMS CHAMPAGNE ARDENNE   (France)

Author keywords

Quantum chemistry; Rate constant; RRKM; Statistical mechanics; Thermochemistry; Transition state theory

Indexed keywords

COMPUTATIONAL CHEMISTRY SOFTWARE; ELEMENTARY REACTION; OPEN-SOURCE PROGRAM; RICE-RAMSPERGER-KASSEL-MARCUS; RRKM; SIMULATION PARAMETERS; TRANSITION STATE THEORIES; VARIATIONAL TRANSITION STATE THEORY;

ELECTRONIC STRUCTURE; EQUILIBRIUM CONSTANTS; GRAPHICAL USER INTERFACES; PHASE TRANSITIONS; QUANTUM CHEMISTRY; STATISTICAL MECHANICS; THERMOCHEMISTRY; THERMODYNAMIC PROPERTIES;

RATE CONSTANTS;

EID: 84888372417     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23470     Document Type: Article

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