نظریه واکنش‌پذیری شیمیایی ۲۰۰۹
Chemical Reactivity Theory 2009

1. Front cover

2. Contents

3. Preface

4. Editor

5. Contributors

6. Chapter 1.How I Came about Working in Conceptual DFT

7. Chapter 2. Chemical Reactivity Concepts in Density Functional Theory

8. Chapter 3. Quantum Chemistry of Bonding and Interactions

9. Chapter 4. Concepts in Electron Density

10. Chapter 5. Atoms and Molecules: A Momentum Space Perspective

11. Chapter 6. Time-Dependent Density Functional Theory of Many-Electron Systems

12. Chapter 7. Exchange-Correlation Potential of Kohn–Sham Theory: A Physical Perspective

13. Chapter 8. Time-Dependent Density Functional Theory from a Bohmian Perspective

14. Chapter 9. Time-Independent Theories for a Single Excited State

15. Chapter 10. Spin-Polarized Density Functional Theory: Chemical Reactivity

16. Chapter 11. Hardness of Closed Systems

17. Chapter 12. Fukui Function and Local Softness as Reactivity Descriptors

18. Chapter 13. Electrophilicity

19. Chapter 14. Application of Density Functional Theory in Organometallic Complexes: A Case Study of Cp2M Fragment (M=Ti,Zr) in C-C Coupling and Decoupling Reactions

20. Chapter 15. Atoms in Molecules and Population Analysis

21. Chapter 16. Molecular Quantum Similarity

22. Chapter 17. The Electrostatic Potential as a Guide to Molecular Interactive Behavior

23. Chapter 18. Fukui Function

24. Chapter 19. Shape Function

25. Chapter 20. An Introduction to the Electron Localization Function

26. Chapter 21. Reaction Force: A Rigorously Defined Approach to Analyzing Chemical and Physical Processes

27. Chapter 22. Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices

28. Chapter 23. Variation of Local Reactivity during Molecular Vibrations, Internal Rotations, and Chemical Reactions

29. Chapter 24. Reactivity and Polarizability Responses

30. Chapter 25. External Field Effects and Chemical Reactivity

31. Chapter 26. Solvent Effects and Chemical Reactivity*

32. Chapter 27. Conceptual Density Functional Theory: Toward an Alternative Understanding of Noncovalent Interactions

33. Chapter 28. Aromaticity and Chemical Reactivity

34. Chapter 29. Multifold Aromaticity, Multifold Antiaromaticity, and Conflicting Aromaticity: Implications for Stability and Reactivity of Clusters

35. Chapter 30. Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems

36. Chapter 31. Predicting Chemical Reactivity and Bioactivity of Molecules from Structure

37. Chapter 32. Chemical Reactivity: Industrial Application

38. Chapter 33. Electronic Structure of Confined Atoms

39. Chapter 34. Computation of Reactivity Indices: Integer Discontinuity and Temporary Anions

40. Index

41. Back cover