Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction
Simon Bailleul, Karen Dedecker, Pieter Cnudde, Louis Vanduyfhuys, Michel Waroquier, Véronique Van Speybroeck
Topics & Concepts
ChemistryCatalysisKineticsComputational chemistryChemical kineticsMethanolReaction mechanismChemical reactionKinetic energyThermodynamicsPhysical chemistryOrganic chemistryPhysicsQuantum mechanicsZeolite Catalysis and SynthesisMachine Learning in Materials ScienceAdvanced Chemical Physics Studies