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Advances in quantum chemical topology beyond QTAIM /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Advances in quantum chemical topology beyond QTAIM /edited by Juan I. Rodríguez, Fernando Cortés Guzmán, James S.M. Anderson.
其他作者:	Guzmán, Fernando Cortés,
面頁冊數:	xi, 555 pages :illustrations (some color) ;24 cm
標題:	Quantum chemistry.
ISBN:	9780323908917

Advances in quantum chemical topology beyond QTAIM /
Advances in quantum chemical topology beyond QTAIM /edited by Juan I. Rodríguez, Fernando Cortés Guzmán, James S.M. Anderson. - xi, 555 pages :illustrations (some color) ;24 cm

Includes bibliographical references and index.

Introduction to QTAIM and beyond / Fernando Cortés-Guzmán, Juan I. Rodríguez, and James S.M. Anderson -- An introduction to quantum chemistry / David C. Thompson and Juan I. Rodr�iguez -- New high-performance QTAIM algorithms : from organic photovoltaics to catalyst materials / Juan I. Rodr�iguez, H�ector D. Morales-Rodr�iguez, Emiliano Dorantes-Hern�andez, and Omar A. �Alvarez-Gonzaga -- Structural and bond evolutions during a chemical reaction / Pablo Carpio-Mart�inez and Fernando Cort�es-Guzm�an -- The MC-QTAIM : a framework for extending the "atoms in molecules" analysis beyond purely electronic systems / Shant Shahbazian -- Theory developments and applications of next-generation QTAIM (NG-QTAIM) / Xing Nie, Yong Yang, Tianlv Xu, Steven R. Kirk, and Samantha Jenkins -- Real-space description of molecular processes in electronic excited states / Jes�us Jara-Cort�es and Jes�us Hern�andez-Trujillo -- Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules / Evelio Francisco, Aurora Costales, and �Angel Mart�in Pend�as -- The Ehrenfest force / Yoshio Barrera, Airi Kawasaki, Paul W. Ayers, and James S.M. Anderson -- Relativistic QTAIM / James S.M. Anderson -- Chemical insights from the Source Function reconstruction of scalar fields relevant to chemistry / Carlo Gatti and Giovanna Bruno -- Scalar and vector fields derived from magnetically induced current density / Jos�e E. Barquera-Lozada -- Gradient bundles / Amanda Morgenstern -- Nonnuclear maxima in the molecular electron density / James S.M. Anderson, Aldo de Jes�us Mortera-Carbonell, and Ch�erif F. Matta -- Spin polarization of the atomic valence shell in metal complexes / David I. Ram�irez-Palma, Ricardo Almada-Monter, Eduardo Orozco-Valdespino, Rosa M. G�omez-Espinosa, and Fernando Cort�es-Guzm�an -- A bond bundle case study of Diels-Alder catalysis using oriented electric fields / Timothy R. Wilson and Mark E. Eberhart -- Applications of the quantum theory of atoms in molecules and the interacting quantum atoms methods to the study of hydrogen bonds / Jos�e M. Guevara-Vela, Alberto Fern�andez-Alarc�on, and Tom�as Rocha-Rinza -- Recent advances on halogen bonds within the quantum theory of atoms-in-molecules / Vincent Tognetti and Laurent Joubert -- The Non-Covalent Interactions index : from biology to chemical reactivity and solid-state / Bruno Landeros-Rivera and Julia Contreras-Garc�ia -- Photochemistry : a topological perspective / Marco Antonio Garcia-Revilla and Ismael Vargas-Rodr�iguez.

"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."--Publisher's description.

ISBN: 9780323908917

Nat. Bib. No.: GBC2F7423bnb

Nat. Bib. Agency Control No.: 020736612UkSubjects--Topical Terms:

194339
Quantum chemistry.

LC Class. No.: QD462 / .A38 2023

Dewey Class. No.: 541/.28

Advances in quantum chemical topology beyond QTAIM /
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245 0 0 $a Advances in quantum chemical topology beyond QTAIM / $c edited by Juan I. Rodríguez, Fernando Cortés Guzmán, James S.M. Anderson.
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505 0 $a Introduction to QTAIM and beyond / Fernando Cortés-Guzmán, Juan I. Rodríguez, and James S.M. Anderson -- An introduction to quantum chemistry / David C. Thompson and Juan I. Rodr�iguez -- New high-performance QTAIM algorithms : from organic photovoltaics to catalyst materials / Juan I. Rodr�iguez, H�ector D. Morales-Rodr�iguez, Emiliano Dorantes-Hern�andez, and Omar A. �Alvarez-Gonzaga -- Structural and bond evolutions during a chemical reaction / Pablo Carpio-Mart�inez and Fernando Cort�es-Guzm�an -- The MC-QTAIM : a framework for extending the "atoms in molecules" analysis beyond purely electronic systems / Shant Shahbazian -- Theory developments and applications of next-generation QTAIM (NG-QTAIM) / Xing Nie, Yong Yang, Tianlv Xu, Steven R. Kirk, and Samantha Jenkins -- Real-space description of molecular processes in electronic excited states / Jes�us Jara-Cort�es and Jes�us Hern�andez-Trujillo -- Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules / Evelio Francisco, Aurora Costales, and �Angel Mart�in Pend�as -- The Ehrenfest force / Yoshio Barrera, Airi Kawasaki, Paul W. Ayers, and James S.M. Anderson -- Relativistic QTAIM / James S.M. Anderson -- Chemical insights from the Source Function reconstruction of scalar fields relevant to chemistry / Carlo Gatti and Giovanna Bruno -- Scalar and vector fields derived from magnetically induced current density / Jos�e E. Barquera-Lozada -- Gradient bundles / Amanda Morgenstern -- Nonnuclear maxima in the molecular electron density / James S.M. Anderson, Aldo de Jes�us Mortera-Carbonell, and Ch�erif F. Matta -- Spin polarization of the atomic valence shell in metal complexes / David I. Ram�irez-Palma, Ricardo Almada-Monter, Eduardo Orozco-Valdespino, Rosa M. G�omez-Espinosa, and Fernando Cort�es-Guzm�an -- A bond bundle case study of Diels-Alder catalysis using oriented electric fields / Timothy R. Wilson and Mark E. Eberhart -- Applications of the quantum theory of atoms in molecules and the interacting quantum atoms methods to the study of hydrogen bonds / Jos�e M. Guevara-Vela, Alberto Fern�andez-Alarc�on, and Tom�as Rocha-Rinza -- Recent advances on halogen bonds within the quantum theory of atoms-in-molecules / Vincent Tognetti and Laurent Joubert -- The Non-Covalent Interactions index : from biology to chemical reactivity and solid-state / Bruno Landeros-Rivera and Julia Contreras-Garc�ia -- Photochemistry : a topological perspective / Marco Antonio Garcia-Revilla and Ismael Vargas-Rodr�iguez.
520 $a "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."--Publisher's description.
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700 1 $a Rodríguez, Juan I., $e editor. $3 941694
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