Information-theoretic quantities as effective descriptors of electrophilicity and nucleophilicity in density functional theory
Jia Fu, Meng Li, Chunying Rong, Dongbo Zhao, Shubin Liu
Topics & Concepts
Density functional theoryNucleophileElectrophileComputational chemistryChemistryStatistical physicsComputer scienceMathematical economicsMathematicsPhysicsOrganic chemistryCatalysisOrganic Chemistry Cycloaddition ReactionsAdvanced Chemical Physics StudiesChemical Reaction Mechanisms