Conceptual Density Functional Theory, 2 Volume Set

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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• Química

density functional theory; molecular orbital theory; valence bond theory; Chemical Reactivity; functional density; computation of chemical bonding; weak interactions and reactivity; chemical concepts in excited states; chemical concepts in extended systems; chemical concepts in time-dependent processes; theoretical chemistry