Advances in Quantum Chemical Topology Beyond QTAIM

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. Provides a contemporary review of the extensions and application of QTAIM methods Compiles all extensions of QTAIM in one place for easy reference Includes a chapter with an Introduction to Quantum Chemistry Presents complex information at a level accessible to those engaged in theoretical/computational chemistry INDICE: 1. Introduction to QTAIM and beyond 2. An Introduction to Quantum Chemistry 3. High performance QTAIM algorithms for big systems: Organic photovoltaic, nanostructures and catalyst materials 4. Structural and Bond Evolutions During a Chemical Reaction 5. The MC-QTAIM: A framework for extending the atoms in molecules analysis beyond purely electronic systems 6. Theory Developments and Applications of Next Generation QTAIM (NG-QTAIM) 7. Real Space Description of Molecular Processes in Electronic Excited States 8. Open Quantum Systems, Electron Distribution Functions, Fragment Natural Orbitals and the Quantum Theory of Atoms in Molecules 9. The Ehrenfest Force 10. Relativistic QTAIM 11. Chemical insights from the Source Function reconstruction of various scalar fields 12. Scalar and vector fields derived from magnetically induced current density 13. Gradient Bundles 14. Non-nuclear Maxima in the Molecular Electron Density 15. Spin Polarization of the Atomic Valence Shell in Metal Complexes. 16. Spin Polarization of the Atomic Valence Shell in Metal Complexes 17. A Bond Bundle Case Study of Diels-Alder Catalysis and Selectivity Using Oriented Electric Fields 18. Applications of the Quantum Theory of Atoms in Molecules and the Interacting Quantum Atoms Methods to the Study of Hydrogen Bonds 19. Recent advances on halogen bonds within the quantum theory of atoms in molecules 20. The Non-Covalent Interactions index: From biology to chemical reactivity and solid-state 21. Photochemistry: a topological perspective

• ISBN: 978-0-323-90891-7
• Editorial: Elsevier
• Encuadernacion: Rústica
• Páginas: 500
• Fecha Publicación: 01/11/2022
• Nº Volúmenes: 1
• Idioma: Inglés