Dr. Shubin Liu is a Senior Computational Scientist at the Research Computing Center and an Adjunct Professor at the Department of Chemistry, University of North Carolina at Chapel Hill. He obtained his Ph.D. degree with Robert G. Parr in 1996 and postdoctoral training with Weitao Yang of Duke University. He has been an independent researcher since 2000, focusing on developing a chemical reactivity theory using density functional theory language. Dr. Shubin Liu has authored over 200 peer-reviewed publications and is recognized in the field by various scientific awards including the Wiley-IJQC Young Investigator Award.

• PART I. FOUNDATIONSHistoric OverviewBasic Functions of CDFTBasic Formulas of CDFTBasic Principles of CDFT PART II. EXTENSIONSExcited state CDFTDegenerate State CDFTSpin CDFTTemperature Dependent CDFTTime-dependent CDFTRegioselectivity in CDFTCharge Transfer in CDFTAction FluxMechanic ForceHSAB & BeyondInformation-Theoretic ApproachThe Linear Response Function and Alchemical MethodValence State Concepts and their Implications for Conceptual DFTChemical InformationMolecular ShapeBridging Conceptual Density Functional and Valence Bond Theories PART III. APPLICATIONSChemical Bonding Molecular Acidity, PCET, and Metal Specificity Reaction MechanismPolar Cycloaddition Reactions: Reactivity and Site SelectivityPolymorphismVariation in Reactivity on Hydrogen StorageThe Fukui Function in Extended Systems: Theory and ApplicationsFermi Softness in Surface CatalysisABEEM Polarizable Force FieldCharge Transfer and Polarization in Force Fields PART IV. IMPLEMENTATIONSRealization of Conceptual Density Functional Theory and Information-Theoretic Approach in the Multiwfn ProgramChemTools: Gain Chemical Insight from Quantum Chemistry Calculations

Dr. Shubin Liu is a Senior Computational Scientist at the Research Computing Center and an Adjunct Professor at the Department of Chemistry, University of North Carolina at Chapel Hill. He obtained his Ph.D. degree with Robert G. Parr in 1996 and postdoctoral training with Weitao Yang of Duke University. He has been an independent researcher since 2000, focusing on developing a chemical reactivity theory using density functional theory language. Dr. Shubin Liu has authored over 200 peer-reviewed publications and is recognized in the field by various scientific awards including the Wiley-IJQC Young Investigator Award.

• PART I. FOUNDATIONSHistoric OverviewBasic Functions of CDFTBasic Formulas of CDFTBasic Principles of CDFT PART II. EXTENSIONSExcited state CDFTDegenerate State CDFTSpin CDFTTemperature Dependent CDFTTime-dependent CDFTRegioselectivity in CDFTCharge Transfer in CDFTAction FluxMechanic ForceHSAB & BeyondInformation-Theoretic ApproachThe Linear Response Function and Alchemical MethodValence State Concepts and their Implications for Conceptual DFTChemical InformationMolecular ShapeBridging Conceptual Density Functional and Valence Bond Theories PART III. APPLICATIONSChemical Bonding Molecular Acidity, PCET, and Metal Specificity Reaction MechanismPolar Cycloaddition Reactions: Reactivity and Site SelectivityPolymorphismVariation in Reactivity on Hydrogen StorageThe Fukui Function in Extended Systems: Theory and ApplicationsFermi Softness in Surface CatalysisABEEM Polarizable Force FieldCharge Transfer and Polarization in Force Fields PART IV. IMPLEMENTATIONSRealization of Conceptual Density Functional Theory and Information-Theoretic Approach in the Multiwfn ProgramChemTools: Gain Chemical Insight from Quantum Chemistry Calculations

Dr. Shubin Liu is a Senior Computational Scientist at the Research Computing Center and an Adjunct Professor at the Department of Chemistry, University of North Carolina at Chapel Hill. He obtained his Ph.D. degree with Robert G. Parr in 1996 and postdoctoral training with Weitao Yang of Duke University. He has been an independent researcher since 2000, focusing on developing a chemical reactivity theory using density functional theory language. Dr. Shubin Liu has authored over 200 peer-reviewed publications and is recognized in the field by various scientific awards including the Wiley-IJQC Young Investigator Award.

• PART I. FOUNDATIONSHistoric OverviewBasic Functions of CDFTBasic Formulas of CDFTBasic Principles of CDFT PART II. EXTENSIONSExcited state CDFTDegenerate State CDFTSpin CDFTTemperature Dependent CDFTTime-dependent CDFTRegioselectivity in CDFTCharge Transfer in CDFTAction FluxMechanic ForceHSAB & BeyondInformation-Theoretic ApproachThe Linear Response Function and Alchemical MethodValence State Concepts and their Implications for Conceptual DFTChemical InformationMolecular ShapeBridging Conceptual Density Functional and Valence Bond Theories PART III. APPLICATIONSChemical Bonding Molecular Acidity, PCET, and Metal Specificity Reaction MechanismPolar Cycloaddition Reactions: Reactivity and Site SelectivityPolymorphismVariation in Reactivity on Hydrogen StorageThe Fukui Function in Extended Systems: Theory and ApplicationsFermi Softness in Surface CatalysisABEEM Polarizable Force FieldCharge Transfer and Polarization in Force Fields PART IV. IMPLEMENTATIONSRealization of Conceptual Density Functional Theory and Information-Theoretic Approach in the Multiwfn ProgramChemTools: Gain Chemical Insight from Quantum Chemistry Calculations