Advances in Quantum Chemical Topology Beyond QTAIM
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Advances in Quantum Chemical Topology Beyond QTAIM
Rodriguez, Juan I.; Cortes-Guzman, Fernando; Anderson, James S.M.
Elsevier - Health Sciences Division
12/2022
568
Mole
Inglês
9780323908917
15 a 20 dias
450
Descrição não disponível.
1. Introduction to QTAIM and beyond Fernando Cortes-Guzman, Juan I. Rodriguez, and James S. M. Anderson 2. An Introduction to Quantum Chemistry David C. Thompson and Juan I. Rodriguez 3. New high performance QTAIM algorithms: From organic photovoltaics to catalyst materials Juan I. Rodriguez, Hector Daniel Morales-Rodriguez, Emiliano Dorantes-Hernandez and Omar A. Alvarez-Gonzaga 4. Structural and Bond Evolutions During a Chemical Reaction Pablo Carpio-Martinez and Fernando Cortes-Guzman 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 Jesus Jara-Cortes and Jesus Hernandez-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 Jose 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 Cherif F. Matta 15. Spin Polarization of the Atomic Valence Shell in Metal Complexes. David I. Ramirez-Palma, Ricardo Almada-Monter, Eduardo Orozco-Valdespino, Rosa Maria Gomez-Espinosa and Fernando Cortes-Guzman 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 Jose Manuel Guevara-Vela, Alberto Fernandez-Alarcon and Tomas 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-Garcia 20. Photochemistry: a topological perspective Ismael Vargas-Rodriguez and Marco Garcia-Revilla
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Quantum theory of atoms in molecules; Atomic partitioning; Theoretical and computational chemistry; Quantum chemical topology; Bader quantum theory; Chemical bonding; Chemical structure; Chemical reactivity; Quantum mechanics; Local and integrated properties
1. Introduction to QTAIM and beyond Fernando Cortes-Guzman, Juan I. Rodriguez, and James S. M. Anderson 2. An Introduction to Quantum Chemistry David C. Thompson and Juan I. Rodriguez 3. New high performance QTAIM algorithms: From organic photovoltaics to catalyst materials Juan I. Rodriguez, Hector Daniel Morales-Rodriguez, Emiliano Dorantes-Hernandez and Omar A. Alvarez-Gonzaga 4. Structural and Bond Evolutions During a Chemical Reaction Pablo Carpio-Martinez and Fernando Cortes-Guzman 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 Jesus Jara-Cortes and Jesus Hernandez-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 Jose 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 Cherif F. Matta 15. Spin Polarization of the Atomic Valence Shell in Metal Complexes. David I. Ramirez-Palma, Ricardo Almada-Monter, Eduardo Orozco-Valdespino, Rosa Maria Gomez-Espinosa and Fernando Cortes-Guzman 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 Jose Manuel Guevara-Vela, Alberto Fernandez-Alarcon and Tomas 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-Garcia 20. Photochemistry: a topological perspective Ismael Vargas-Rodriguez and Marco Garcia-Revilla
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