Toward high-level theoretical studies on the reaction kinetics of PAHs growth based on HACA pathway: An ONIOM[G3(MP2,CC)//B3LYP:DFT] method developed
Chengcheng Ao, Shanshan Ruan, Wei He, Yi Liu, Chenliang He, Kangwei Xu, Lidong Zhang
Topics & Concepts
ONIOMAnthraceneChemistryDensity functional theoryPyreneComputational chemistryMolecular orbitalPhysical chemistryThermodynamicsMoleculePhotochemistryOrganic chemistryPhysicsAdvanced Chemical Physics StudiesAdvanced Combustion Engine TechnologiesAtmospheric chemistry and aerosols