Machine learning and DFT coupling: A powerful approach to explore organic amine catalysts for ring-opening polymerization reaction
Haoliang Zhong, Ying Wu, Xu Li, Tongfei Shi
Topics & Concepts
CatalysisAmine gas treatingChemistryPolymerizationMean squared errorMolecular descriptorQuantitative structure–activity relationshipCombinatorial chemistryComputational chemistryOrganic chemistryMathematicsStereochemistryStatisticsPolymerCarbon dioxide utilization in catalysisOrganometallic Complex Synthesis and Catalysisbiodegradable polymer synthesis and properties