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Advances in Quantum Chemical Topology Beyond QTAIM

Specificaties
Paperback, blz. | Engels
Elsevier Science | e druk, 2022
ISBN13: 9780323908917
Rubricering
Elsevier Science e druk, 2022 9780323908917
€ 235,00
Levertijd ongeveer 8 werkdagen

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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.

Specificaties

ISBN13:9780323908917
Taal:Engels
Bindwijze:Paperback

Inhoudsopgave

<p>1. Introduction to QTAIM and beyond<br>Fernando Cortés-Guzmán, Juan I. Rodríguez, and James S. M. Anderson<br>2. An Introduction to Quantum Chemistry<br>David C. Thompson and Juan I. Rodríguez<br>3. New high performance QTAIM algorithms: From organic photovoltaics to catalyst materials<br>Juan I. Rodríguez, Héctor Daniel Morales-Rodríguez, Emiliano Dorantes-Hernández and Omar A. Alvarez-Gonzaga<br>4. Structural and Bond Evolutions During a Chemical Reaction<br>Pablo Carpio-Martínez and Fernando Cortés-Guzmán<br>5. The MC-QTAIM: A framework for extending the "atoms in molecules" analysis beyond purely electronic systems<br>Shant Shahbazian<br>6. Theory Developments and Applications of Next Generation QTAIM (NG-QTAIM)<br>Xing Nie, Yong Yang, Tianlv Xu, Steven R. Kirk, and Samantha Jenkins<br>7. Real-Space Description of Molecular Processes in Electronic Excited States<br>Jesús Jara-Cortés and Jesús Hernández-Trujillo<br>8. Open Quantum Systems, Electron Distribution Functions, Fragment Natural Orbitals and the Quantum Theory of Atoms in Molecules<br>Evelio Francisco, Aurora Costales and Angel Martin Pendas<br>9. The Ehrenfest Force<br>Yoshio Barrera, Airi Kawasaki, Paul W. Ayers and James S. M. Anderson<br>10. Relativistic QTAIM<br>James S. M. Anderson<br>11. Chemical insights from the Source Function reconstruction of various scalar fields relevant to Chemistry <br>Carlo Gatti and Giovanna Bruno<br>12. Scalar and vector fields derived from magnetically induced current density <br>José E. Barquera-Lozada<br>13. Gradient Bundles <br>Amanda Morgenstern<br>14. Nonnuclear Maxima in the Molecular Electron Density<br>James S. M. Anderson, Aldo de Jesus Mortera-Carbonell and Chérif F. Matta<br>15. Spin Polarization of the Atomic Valence Shell in Metal Complexes.<br>David I. Ramírez-Palma, Ricardo Almada-Monter, Eduardo Orozco-Valdespino, Rosa María Gómez-Espinosa and Fernando Cortés-Guzmán <br>16. A Bond Bundle Case Study of Diels-Alder Catalysis and Selectivity Using Oriented Electric Fields <br>Timothy R. Wilson and M. E. Eberhart<br>17. Applications of the Quantum Theory of Atoms in Molecules and the Interacting Quantum Atoms Methods to the Study of Hydrogen Bonds<br>José Manuel Guevara-Vela, Alberto Fernández-Alarcón and Tomás Rocha-Rinza<br>18. Recent advances on halogen bonds within the quantum theory of atoms in molecules<br>Vincent Tognetti and Laurent Joubert<br>19. The Non-Covalent Interactions index: from biology to chemical reactivity and solid-state<br>Bruno Landeros-Rivera and Julia Contreras-García<br>20. Photochemistry: a topological perspective<br>Ismael Vargas-Rodriguez and Marco García-Revilla</p>
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        Advances in Quantum Chemical Topology Beyond QTAIM