Description
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
Table of Contents
1. Introduction to QTAIM and beyondFernando Cortés-Guzmán, Juan I. Rodríguez, and James S. M. Anderson2. An Introduction to Quantum ChemistryDavid C. Thompson and Juan I. Rodríguez3. New high performance QTAIM algorithms: From organic photovoltaics to catalyst materialsJuan I. Rodríguez, Héctor Daniel Morales-Rodríguez, Emiliano Dorantes-Hernández and Omar A. Alvarez-Gonzaga4. Structural and Bond Evolutions During a Chemical ReactionPablo Carpio-Martínez and Fernando Cortés-Guzmán5. The MC-QTAIM: A framework for extending the "atoms in molecules" analysis beyond purely electronic systemsShant Shahbazian6. Theory Developments and Applications of Next Generation QTAIM (NG-QTAIM)Xing Nie, Yong Yang, Tianlv Xu, Steven R. Kirk, and Samantha Jenkins7. Real-Space Description of Molecular Processes in Electronic Excited StatesJesús Jara-Cortés and Jesús Hernández-Trujillo8. Open Quantum Systems, Electron Distribution Functions, Fragment Natural Orbitals and the Quantum Theory of Atoms in MoleculesEvelio Francisco, Aurora Costales and Angel Martin Pendas9. The Ehrenfest ForceYoshio Barrera, Airi Kawasaki, Paul W. Ayers and James S. M. Anderson10. Relativistic QTAIMJames S. M. Anderson11. Chemical insights from the Source Function reconstruction of various scalar fields relevant to Chemistry Carlo Gatti and Giovanna Bruno12. Scalar and vector fields derived from magnetically induced current density José E. Barquera-Lozada13. Gradient Bundles Amanda Morgenstern14. Nonnuclear Maxima in the Molecular Electron DensityJames S. M. Anderson, Aldo de Jesus Mortera-Carbonell and Chérif F. Matta15. Spin Polarization of the Atomic Valence Shell in Metal Complexes.David I. Ramírez-Palma, Ricardo Almada-Monter, Eduardo Orozco-Valdespino, Rosa María Gómez-Espinosa and Fernando Cortés-Guzmán 16. A Bond Bundle Case Study of Diels-Alder Catalysis and Selectivity Using Oriented Electric Fields Timothy R. Wilson and M. E. Eberhart17. Applications of the Quantum Theory of Atoms in Molecules and the Interacting Quantum Atoms Methods to the Study of Hydrogen BondsJosé Manuel Guevara-Vela, Alberto Fernández-Alarcón and Tomás Rocha-Rinza18. Recent advances on halogen bonds within the quantum theory of atoms in moleculesVincent Tognetti and Laurent Joubert19. The Non-Covalent Interactions index: from biology to chemical reactivity and solid-stateBruno Landeros-Rivera and Julia Contreras-García20. Photochemistry: a topological perspectiveIsmael Vargas-Rodriguez and Marco García-Revilla
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