Advances in Quantum Chemical Topology Beyond Qtaim

ISBN-13: 9780323908917 / Angielski / Miękka / 2022

James S. M. Anderson; Juan I. Rodriguez; Fernando Cortes Guzman

Spis treści

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