Advances in Quantum Chemical Topology Beyond QTAIM

Advances in Quantum Chemical Topology Beyond QTAIM

1st Edition - November 1, 2022

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  • Editors: Juan Rodriguez, Fernando Guzman, James Anderson
  • Paperback ISBN: 9780323908917

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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.

Key Features

  • 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 

 

 

Readership

Theoretical and computational chemists/physicists/engineers, students (graduate and undergraduate), and industry professionals that carry out chemical computations

Table of Contents

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

Product details

  • No. of pages: 500
  • Language: English
  • Copyright: © Elsevier 2022
  • Published: November 1, 2022
  • Imprint: Elsevier
  • Paperback ISBN: 9780323908917

About the Editors

Juan 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 Guzman

Fernando Cortés-Guzman 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 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

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