Modeling Dynamic Catalysis at ab Initio Accuracy: The Need for Free-Energy Calculation
Qiyuan Fan, Fu‐Qiang Gong, Yun‐Pei Liu, Hao-Xuan Zhu, Jun Cheng
Topics & Concepts
Ab initioCatalysisComputational chemistryEnergy (signal processing)Ab initio quantum chemistry methodsChemistryMaterials sciencePhysicsOrganic chemistryQuantum mechanicsMoleculeMachine Learning in Materials ScienceElectrocatalysts for Energy ConversionCatalysis and Oxidation Reactions