Advances in Quantum Chemical Topology Beyond QTAIM

Juan I. Rodriguez, Fernando Cortés-Guzmán, James S.M. Anderson, Juan I. Rodriguez, Fernando Cortés-Guzmán, James S.M. Anderson

• Éditeur: Elsevier
• Année: 2022
• ISBN:
  9780323908924
• Sujet: Physical Sciences
• Sous-sujet: Physical & Theoretical Chemistry

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