A quantitative structure activity relationship (QSAR) model for predicting the rate constant of the reaction between VOCs and NO3 radicals
Yawei Liu, Zhiwen Cheng, Shiqiang Liu, Yuanyang Ren, Tao Yuan, Xuxiang Zhang, Maohong Fan, Zhemin Shen
Topics & Concepts
Quantitative structure–activity relationshipChemistryHOMO/LUMOComputational chemistryElectrophileReaction rate constantRadicalQuantum chemicalThermodynamicsMolecular descriptorPhysical chemistryMoleculeKineticsOrganic chemistryStereochemistryPhysicsQuantum mechanicsCatalysisCatalytic Processes in Materials ScienceAtmospheric chemistry and aerosolsAir Quality and Health Impacts