Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed.
Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties.
1. Chapter 1. Introduction to QTAIM and beyond - p. 10 2. Chapter 2. An introduction to quantum chemistry - p. 21 3. Chapter 3. New high-performance QTAIM algorithms: From organic photovoltaics to catalyst materials - p. 37 4. Chapter 4. Structural and bond evolutions during a chemical reaction - p. 53 5. Chapter 5. The MC-QTAIM: A framework for extending the “atoms in molecules” analysis beyond purely electronic systems - p. 73 6. Chapter 6. Theory developments and applications of next-generation QTAIM (NG-QTAIM) - p. 123 7. Chapter 7. Real-space description of molecular processes in electronic excited states - p. 165 8. Chapter 8. Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules - p. 193 9. Abstract - p. 193 10. Acknowledgment - p. 193 11. 1 Introduction - p. 193 12. 2 Open quantum systems - p. 194 13. 3 An application of the open quantum systems viewpoint: Local spin - p. 202 14. 4 Electron number distribution functions - p. 207 15. 5 One-electron functions from real-space domains - p. 210 16. 6 Putting the machinery to work - p. 215 17. References - p. 220 18. Chapter 9. The Ehrenfest force - p. 235 19. Chapter 10. Relativistic QTAIM - p. 245 20. Chapter 11. Chemical insights from the Source Function reconstruction of scalar fields relevant to chemistry - p. 269 21. Chapter 12. Scalar and vector fields derived from magnetically induced current density - p. 335 22. Chapter 13. Gradient bundles - p. 359 23. Chapter 14. Nonnuclear maxima in the molecular electron density - p. 375 24. Chapter 15. Spin polarization of the atomic valence shell in metal complexes - p. 393 25. Chapter 16. A bond bundle case study of Diels-Alder catalysis using oriented electric fields - p. 413 26. Chapter 17. Applications of the quantum theory of atoms in molecules and the interacting quantum atoms methods to the study of hydrogen bonds - p. 431 27. Chapter 18. Recent advances on halogen bonds within the quantum theory of atoms-in-molecules - p. 469 28. Chapter 19. The Non-Covalent Interactions index: From biology to chemical reactivity and solid-state - p. 491 29. Chapter 20. Photochemistry: A topological perspective - p. 515 30. Index - p. 541
Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed.
Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties.
1. Chapter 1. Introduction to QTAIM and beyond - p. 10 2. Chapter 2. An introduction to quantum chemistry - p. 21 3. Chapter 3. New high-performance QTAIM algorithms: From organic photovoltaics to catalyst materials - p. 37 4. Chapter 4. Structural and bond evolutions during a chemical reaction - p. 53 5. Chapter 5. The MC-QTAIM: A framework for extending the “atoms in molecules” analysis beyond purely electronic systems - p. 73 6. Chapter 6. Theory developments and applications of next-generation QTAIM (NG-QTAIM) - p. 123 7. Chapter 7. Real-space description of molecular processes in electronic excited states - p. 165 8. Chapter 8. Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules - p. 193 9. Abstract - p. 193 10. Acknowledgment - p. 193 11. 1 Introduction - p. 193 12. 2 Open quantum systems - p. 194 13. 3 An application of the open quantum systems viewpoint: Local spin - p. 202 14. 4 Electron number distribution functions - p. 207 15. 5 One-electron functions from real-space domains - p. 210 16. 6 Putting the machinery to work - p. 215 17. References - p. 220 18. Chapter 9. The Ehrenfest force - p. 235 19. Chapter 10. Relativistic QTAIM - p. 245 20. Chapter 11. Chemical insights from the Source Function reconstruction of scalar fields relevant to chemistry - p. 269 21. Chapter 12. Scalar and vector fields derived from magnetically induced current density - p. 335 22. Chapter 13. Gradient bundles - p. 359 23. Chapter 14. Nonnuclear maxima in the molecular electron density - p. 375 24. Chapter 15. Spin polarization of the atomic valence shell in metal complexes - p. 393 25. Chapter 16. A bond bundle case study of Diels-Alder catalysis using oriented electric fields - p. 413 26. Chapter 17. Applications of the quantum theory of atoms in molecules and the interacting quantum atoms methods to the study of hydrogen bonds - p. 431 27. Chapter 18. Recent advances on halogen bonds within the quantum theory of atoms-in-molecules - p. 469 28. Chapter 19. The Non-Covalent Interactions index: From biology to chemical reactivity and solid-state - p. 491 29. Chapter 20. Photochemistry: A topological perspective - p. 515 30. Index - p. 541
