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Quantifying the error propagation in microkinetic modeling of catalytic reactions with model-predicted binding energies

Yijun Lu, Baochuan Wang, Shuyue Chen, Bo Yang

2022Molecular Catalysis13 citationsDOI

Topics & Concepts

CatalysisBinding energyKinetic energyChemistryScalingPropagation of uncertaintyTransition stateActivation energyComputational chemistryStatistical physicsThermodynamicsReaction rateBiological systemPhysical chemistryComputer sciencePhysicsAlgorithmQuantum mechanicsMathematicsOrganic chemistryBiologyGeometryMachine Learning in Materials ScienceCatalysis and Oxidation ReactionsCO2 Reduction Techniques and Catalysts
Quantifying the error propagation in microkinetic modeling of catalytic reactions with model-predicted binding energies | Litcius