Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis
Sarah N. Elliott, Kevin B. Moore, Andreas V. Copan, Murat Keçeli, Carlo Cavallotti, Yuri Georgievskii, Henry F. Schaefer, Stephen J. Klippenstein
Topics & Concepts
KineticsTransition state theoryChemical kineticsCombustionElementary reactionChemistryComputer scienceDecompositionStatistical physicsAb initioThermodynamicsBranching (polymer chemistry)Set (abstract data type)Computational chemistryReaction rate constantPhysical chemistryOrganic chemistryPhysicsProgramming languageQuantum mechanicsFree Radicals and AntioxidantsAdvanced Chemical Physics StudiesComputational Drug Discovery Methods