Chemical Reactivity Theory
eBook - PDF

Chemical Reactivity Theory

A Density Functional View

  1. 610 pages
  2. English
  3. PDF
  4. Available on iOS & Android
eBook - PDF

Chemical Reactivity Theory

A Density Functional View

About this book

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe

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Yes, you can access Chemical Reactivity Theory by Pratim Kumar Chattaraj in PDF and/or ePUB format, as well as other popular books in Physical Sciences & Chemistry. We have over one million books available in our catalogue for you to explore.

Information

Publisher
CRC Press
Year
2009
Print ISBN
9781420065435
eBook ISBN
9781420065442
Edition
1
Topic
Physical Sciences
Subtopic
Chemistry
Index
Chemistry

Table of contents

  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