Master equation lumping for multi-well potential energy surfaces: A bridge between ab initio based rate constant calculations and large kinetic mechanisms
Luna Pratali Maffei, Matteo Pelucchi, Carlo Cavallotti, Andrea Bertolino, Tiziano Faravelli
Topics & Concepts
Ab initioReaction rate constantMaster equationChemistryThermodynamicsKinetic energyRelaxation (psychology)Work (physics)Transition state theoryStatistical physicsComputational chemistryPhysicsQuantum mechanicsKineticsPsychologyQuantumSocial psychologyOrganic chemistryAdvanced Chemical Physics StudiesCatalytic Processes in Materials ScienceCatalysis and Oxidation Reactions