Advances in Quantum Chemical Topology Beyond QTAIM

1st Edition - December 6, 2022
Editors: Juan I. Rodriguez, Fernando Cortés-Guzmán, James S.M. Anderson
Language: English
Paperback ISBN:
9 7 8 - 0 - 3 2 3 - 9 0 8 9 1 - 7
eBook ISBN:
9 7 8 - 0 - 3 2 3 - 9 0 8 9 2 - 4

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-… Read more

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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.

1. Introduction to QTAIM and beyond
Fernando Cortés-Guzmán, Juan I. Rodríguez, and James S. M. Anderson

2. An Introduction to Quantum Chemistry
David C. Thompson and Juan I. Rodríguez

3. New high performance QTAIM algorithms: From organic photovoltaics to catalyst materials
Juan I. Rodríguez, Héctor Daniel Morales-Rodríguez, Emiliano Dorantes-Hernández and Omar A. Alvarez-Gonzaga

4. Structural and Bond Evolutions During a Chemical Reaction
Pablo Carpio-Martínez and Fernando Cortés-Guzmán

5. The MC-QTAIM: A framework for extending the "atoms in molecules" analysis beyond purely electronic systems
Shant Shahbazian

6. Theory Developments and Applications of Next Generation QTAIM (NG-QTAIM)
Xing Nie, Yong Yang, Tianlv Xu, Steven R. Kirk, and Samantha Jenkins

7. Real-Space Description of Molecular Processes in Electronic Excited States
Jesús Jara-Cortés and Jesús Hernández-Trujillo

8. Open Quantum Systems, Electron Distribution Functions, Fragment Natural Orbitals and the Quantum Theory of Atoms in Molecules
Evelio Francisco, Aurora Costales and Angel Martin Pendas

9. The Ehrenfest Force
Yoshio Barrera, Airi Kawasaki, Paul W. Ayers and James S. M. Anderson

10. Relativistic QTAIM
James S. M. Anderson

11. Chemical insights from the Source Function reconstruction of various scalar fields relevant to Chemistry
Carlo Gatti and Giovanna Bruno

12. Scalar and vector fields derived from magnetically induced current density
José E. Barquera-Lozada

13. Gradient Bundles
Amanda Morgenstern

14. Nonnuclear Maxima in the Molecular Electron Density
James S. M. Anderson, Aldo de Jesus Mortera-Carbonell and Chérif F. Matta

15. 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. Eberhart

17. Applications of the Quantum Theory of Atoms in Molecules and the Interacting Quantum Atoms Methods to the Study of Hydrogen Bonds
José Manuel Guevara-Vela, Alberto Fernández-Alarcón and Tomás Rocha-Rinza

18. Recent advances on halogen bonds within the quantum theory of atoms in molecules
Vincent Tognetti and Laurent Joubert

19. The Non-Covalent Interactions index: from biology to chemical reactivity and solid-state
Bruno Landeros-Rivera and Julia Contreras-García

20. Photochemistry: a topological perspective
Ismael Vargas-Rodriguez and Marco García-Revilla

Juan I. Rodriguez

Juan I. Rodríguez is a full professor at Instituto Politécnico Nacional-México since 2014. He obtained his PhD in quantum chemistry under the supervision of Prof. Paul Ayers developing efficient Density Functional Theory (DFT) numerical methodologies. He also worked with Prof. Richard Bader as a postdoctoral research assistant focusing on developing high performance algorithms for computing Bader’s QTAIM properties of “big” CPU-time-prohibiting systems. These methods were implemented in the “Amsterdam Density Functional” package (ADF). Currently prof. Rodríguez and his research group uses DFT-QTAIM based calculations to study materials for technological applications in organic solar cells, hydrogen evolution catalyst, virus biosensors, water pollution, etc.

Affiliations and expertise

Instituto Politécnico Nacional-México, Mexico City, 07738

Fernando Cortés-Guzmán

Fernando Cortés-Guzmán is a full professor at the Instituto de Química, Universidad Nacional Autónoma de México since 2008. He received his Ph.D. under Dr. Gabriel E. Cuevas González Bravo at UNAM. He also worked with Prof. Richard Bader as a postdoctoral research assistant focusing Metal-Ligand interactions. He focuses on the study of the evolution of specific interactions throughout a chemical process, both in the basal and excited state, using the local and integrated properties of scalar fields in order to understand and predict reactivity and molecular recognition.

Affiliations and expertise

Instituto de Química, UNAM Ciudad Universitaria Mexico City, Mexico

James S.M. Anderson

James S. M. Anderson is an associate professor at Instituto de Química, Universidad Nacional Autónoma de México since 2019. He received his Ph.D. under Prof. Paul W. Ayers at McMaster University where he developed algorithms for finding exact solutions for the equations appropriate for quantum chemistry. He completed a postdoctoral stays with Prof. Takaharu Otsuka at the University of Tokyo, Prof. Wenjian Liu at Peking University, Dr. Seiji Yunoki at RIKEN, and Prof. Koichi Yamashita at the University of Tokyo. Currently Prof. Anderson and coworkers carry out research in: 1) Developing methods that accurately approximate the electronic structure of atoms, molecules, clusters, and chemical systems. 2) Developing computational facile models that provide intuition into a molecules or chemical system, with a strong preference for models that are derived directly from formal mathematics. 3) Using mathematical theorems and analytic solutions to model equations to gain insight into chemistry.

Affiliations and expertise

Instituto de Química, UNAM Ciudad Universitaria Mexico City, Mexico