Theoretical study of H-atom abstraction by CH3OȮ radicals from aldehydes and alcohols: Ab initio and comprehensive kinetic modeling
Ruoyue Tang, Yu Han, Hao Chen, Bei Qu, Yang Li, Zhewen Lu, Z Xing, Song Cheng
Topics & Concepts
ChemistryAb initioRadicalTransition state theoryComputational chemistryAtom (system on chip)Hydrogen atom abstractionThermodynamicsKinetic energyKineticsPhysical chemistryReaction rate constantPhysicsOrganic chemistryQuantum mechanicsComputer scienceEmbedded systemAtmospheric chemistry and aerosolsCatalytic Processes in Materials ScienceAdvanced Chemical Physics Studies