Advances in Quantum Chemical Topology Beyond QTAIM

The Quantum Theory of Atoms in Molecules (QTAIM) helps researcher’s model and define the properties of molecules based on electron densities. Since Bader’s classic QTAIM was first developed, there have been numerous important extensions and developments in the field. Advances in Quantum Chemical Topology provides a complete overview of the field, starting with the traditional methods and covering all of the key steps up to the latest state-of-the-art extensions of QTAIM. It 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 details, before applications are explored and potential future developments discussed. Drawing together the knowledge of key authorities in the area, Advances in Quantum Chemical Topology 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 Presents complex information at a level accessible to those engaged in theoretical/computational chemistry