Advances in Quantum Chemical Topology Beyond QTAIM

Table of Contents

1. Introduction to QTAIM and beyond
Fernando Cort�s-Guzm�n, Juan I. Rodr�guez, and�James S. M. Anderson
2. An Introduction to Quantum Chemistry
David C. Thompson and Juan I. Rodr�guez
3. New high performance QTAIM algorithms: From organic photovoltaics to catalyst materials
Juan I. Rodr�guez, H�ctor Daniel Morales-Rodr�guez, Emiliano Dorantes-Hern�ndez and Omar A. Alvarez-Gonzaga
4. Structural and Bond Evolutions During a Chemical Reaction
Pablo Carpio-Mart�nez and Fernando Cort�s-Guzm�n
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
Jes�s Jara-Cort�s and Jes�s Hern�ndez-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
Jos� 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 Ch�rif�F. Matta
15. Spin Polarization of the Atomic Valence Shell in Metal Complexes.
David I. Ram�rez-Palma, Ricardo Almada-Monter, Eduardo Orozco-Valdespino, Rosa Mar�a G�mez-Espinosa and Fernando Cort�s-Guzm�n
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
Jos� Manuel Guevara-Vela, Alberto Fern�ndez-Alarc�n and Tom�s 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-Garc�a
20. Photochemistry: a topological perspective
Ismael Vargas-Rodriguez and Marco Garc�a-Revilla

Authors

Juan I. Rodriguez Instituto Polit�cnico Nacional-M�xico, Mexico City, 07738. Juan I. Rodr�guez is a full professor at Instituto Polit�cnico Nacional-M�xico 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. Rodr�guez 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. Fernando Cort�s-Guzm�n Instituto de Qu�mica, UNAM Ciudad Universitaria Mexico City, Mexico. Fernando Cort�s-Guzm�n is a full professor at the Instituto de Qu�mica, Universidad Nacional Aut�noma de M�xico since 2008. He received his Ph.D. under Dr. Gabriel E. Cuevas Gonz�lez 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. James S.M. Anderson Instituto de Qu�mica, UNAM Ciudad Universitaria Mexico City, Mexico. James S. M. Anderson is an associate professor at Instituto de Qu�mica, Universidad Nacional Aut�noma de M�xico 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.