Advances in Quantum Chemical Topology Beyond QTAIM
eBook - ePub

Advances in Quantum Chemical Topology Beyond QTAIM

  1. 568 pages
  2. English
  3. ePUB (mobile friendly)
  4. Available on iOS & Android
eBook - ePub

Advances in Quantum Chemical Topology Beyond QTAIM

About this book

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

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Yes, you can access Advances in Quantum Chemical Topology Beyond QTAIM by Juan I. Rodriguez,Fernando Cortés-Guzmán,James S.M. Anderson in PDF and/or ePUB format, as well as other popular books in Physical Sciences & Physical & Theoretical Chemistry. We have over one million books available in our catalogue for you to explore.

Table of contents

  1. Title of Book
  2. Cover image
  3. Title page
  4. Table of Contents
  5. Copyright
  6. Contributors
  7. Chapter 1 Introduction to QTAIM and beyond
  8. Chapter 2 An introduction to quantum chemistry
  9. Chapter 3 New high-performance QTAIM algorithms: From organic photovoltaics to catalyst materials
  10. Chapter 4 Structural and bond evolutions during a chemical reaction
  11. Chapter 5 The MC-QTAIM: A framework for extending the “atoms in molecules” analysis beyond purely electronic systems
  12. Chapter 6 Theory developments and applications of next-generation QTAIM (NG-QTAIM)
  13. Chapter 7 Real-space description of molecular processes in electronic excited states
  14. Chapter 8 Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules
  15. Chapter 9 The Ehrenfest force
  16. Chapter 10 Relativistic QTAIM
  17. Chapter 11 Chemical insights from the Source Function reconstruction of scalar fields relevant to chemistry
  18. Chapter 12 Scalar and vector fields derived from magnetically induced current density
  19. Chapter 13 Gradient bundles
  20. Chapter 14 Nonnuclear maxima in the molecular electron density
  21. Chapter 15 Spin polarization of the atomic valence shell in metal complexes
  22. Chapter 16 A bond bundle case study of Diels-Alder catalysis using oriented electric fields
  23. Chapter 17 Applications of the quantum theory of atoms in molecules and the interacting quantum atoms methods to the study of hydrogen bonds
  24. Chapter 18 Recent advances on halogen bonds within the quantum theory of atoms-in-molecules
  25. Chapter 19 The Non-Covalent Interactions index: From biology to chemical reactivity and solid-state
  26. Chapter 20 Photochemistry: A topological perspective
  27. Index