Evaluating the benefits of kinetic Monte Carlo and microkinetic modeling for catalyst design studies in the presence of lateral interactions
Xiao Li, Lars C. Grabow
Topics & Concepts
Kinetic Monte CarloMonte Carlo methodCurse of dimensionalityChemistryStatistical physicsRepresentation (politics)Cluster expansionCatalysisComputational chemistryComputer scienceThermodynamicsPhysicsMathematicsArtificial intelligenceStatisticsLawPoliticsBiochemistryPolitical scienceCatalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsMachine Learning in Materials Science