Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications.
The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques.
1. Cover image - p. iv 2. Title page - p. iv 3. Table of Contents - p. iv 4. Copyright - p. iv 5. Dedication - p. v 6. Contributors - p. xiii 7. Foreword - p. xv 8. Part I: Theory - p. xvi 9. Chapter 1: Physical Basis of Intermolecular Interactions - p. xvi 10. Chapter 2: Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques - p. 26 11. Chapter 3: Intermolecular Interaction Energies from Kohn–Sham Random Phase Approximation Correlation Methods - p. 64 12. Chapter 4: Wavefunction Theory Approaches to Noncovalent Interactions - p. 136 13. Chapter 5: The Exchange-Hole Dipole Moment Dispersion Model - p. 168 14. Chapter 6: A Comprehensive Overview of the DFT-D3 London-Dispersion Correction - p. 194 15. Chapter 7: Atom-Centered Potentials for Noncovalent Interactions and Other Applications - p. 219 16. Chapter 8: The vdW-DF Family of Nonlocal Exchange-Correlation Functionals - p. 240 17. Part II: Applications - p. 274 18. Chapter 9: Noncovalent Interactions in Organic Electronic Materials - p. 274 19. Chapter 10: Noncovalent Interactions in Molecular Crystals - p. 302 20. Chapter 11: Molecular Crystal Structure Prediction - p. 331 21. Chapter 12: Noncovalent Interactions and Environment Effects - p. 363 22. Chapter 13: Surface Adsorption - p. 385 23. Chapter 14: Noncovalent Interactions in Nanotechnology - p. 416 24. Subject Index - p. 453
Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications.
The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques.
1. Cover image - p. iv 2. Title page - p. iv 3. Table of Contents - p. iv 4. Copyright - p. iv 5. Dedication - p. v 6. Contributors - p. xiii 7. Foreword - p. xv 8. Part I: Theory - p. xvi 9. Chapter 1: Physical Basis of Intermolecular Interactions - p. xvi 10. Chapter 2: Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques - p. 26 11. Chapter 3: Intermolecular Interaction Energies from Kohn–Sham Random Phase Approximation Correlation Methods - p. 64 12. Chapter 4: Wavefunction Theory Approaches to Noncovalent Interactions - p. 136 13. Chapter 5: The Exchange-Hole Dipole Moment Dispersion Model - p. 168 14. Chapter 6: A Comprehensive Overview of the DFT-D3 London-Dispersion Correction - p. 194 15. Chapter 7: Atom-Centered Potentials for Noncovalent Interactions and Other Applications - p. 219 16. Chapter 8: The vdW-DF Family of Nonlocal Exchange-Correlation Functionals - p. 240 17. Part II: Applications - p. 274 18. Chapter 9: Noncovalent Interactions in Organic Electronic Materials - p. 274 19. Chapter 10: Noncovalent Interactions in Molecular Crystals - p. 302 20. Chapter 11: Molecular Crystal Structure Prediction - p. 331 21. Chapter 12: Noncovalent Interactions and Environment Effects - p. 363 22. Chapter 13: Surface Adsorption - p. 385 23. Chapter 14: Noncovalent Interactions in Nanotechnology - p. 416 24. Subject Index - p. 453
