This theoretical and computational reference book aims to narrow the gap between theory and experiment and shows the current state of qualitative computational methods rationalizing chemical concepts, as derived from theory and computation.
This theoretical and computational reference book aims to narrow the gap between theory and experiment and shows the current state of qualitative computational methods rationalizing chemical concepts, as derived from theory and computation.
Dr. Shubin Liu is a Senior Computational Scientist at the Research Computing Center, 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.
Inhaltsangabe
PART I. FOUNDATIONS Historic Overview Basic Functions of CDFT Basic Formulas of CDFT Basic Principles of CDFT
PART II. EXTENSIONS Excited state CDFT Degenerate State CDFT Spin CDFT Temperature Dependent CDFT Time-dependent CDFT Regioselectivity in CDFT Charge Transfer in CDFT Action Flux Mechanic Force HSAB & Beyond Information-Theoretic Approach The Linear Response Function and Alchemical Method Valence State Concepts and their Implications for Conceptual DFT Chemical Information Molecular Shape Bridging Conceptual Density Functional and Valence Bond Theories
PART III. APPLICATIONS Chemical Bonding Molecular Acidity, PCET, and Metal Specificity Reaction Mechanism Polar Cycloaddition Reactions: Reactivity and Site Selectivity Polymorphism Variation in Reactivity on Hydrogen Storage The Fukui Function in Extended Systems: Theory and Applications Fermi Softness in Surface Catalysis ABEEM Polarizable Force Field Charge Transfer and Polarization in Force Fields
PART IV. IMPLEMENTATIONS Realization of Conceptual Density Functional Theory and Information-Theoretic Approach in the Multiwfn Program ChemTools: Gain Chemical Insight from Quantum Chemistry Calculations
PART I. FOUNDATIONS Historic Overview Basic Functions of CDFT Basic Formulas of CDFT Basic Principles of CDFT
PART II. EXTENSIONS Excited state CDFT Degenerate State CDFT Spin CDFT Temperature Dependent CDFT Time-dependent CDFT Regioselectivity in CDFT Charge Transfer in CDFT Action Flux Mechanic Force HSAB & Beyond Information-Theoretic Approach The Linear Response Function and Alchemical Method Valence State Concepts and their Implications for Conceptual DFT Chemical Information Molecular Shape Bridging Conceptual Density Functional and Valence Bond Theories
PART III. APPLICATIONS Chemical Bonding Molecular Acidity, PCET, and Metal Specificity Reaction Mechanism Polar Cycloaddition Reactions: Reactivity and Site Selectivity Polymorphism Variation in Reactivity on Hydrogen Storage The Fukui Function in Extended Systems: Theory and Applications Fermi Softness in Surface Catalysis ABEEM Polarizable Force Field Charge Transfer and Polarization in Force Fields
PART IV. IMPLEMENTATIONS Realization of Conceptual Density Functional Theory and Information-Theoretic Approach in the Multiwfn Program ChemTools: Gain Chemical Insight from Quantum Chemistry Calculations
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