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Theoretical and Computational Chemistry

Review

Linnett is back: understanding chemical bonds through the lens of Born maxima

María Menéndez-Herrero, Evelio Francisco, Angel Martín Pendás

Version 1 posted 09 December 2024

69

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Physical Chemistry

Working Paper

Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space

José Luis Casals-Sainz, Jesús Jara-Cortés, Jesús Hernández-Trujillo, José Manuel Guevara-Vela, Evelio Francisco, Angel Martín Pendás

Version 1 posted 30 April 2019

763

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Physical Chemistry

Working Paper

Quantum Chemical Topology as a Theory of Open Quantum Systems

Angel Martín Pendás, Evelio Francisco

Version 1 posted 02 November 2018

924

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Physical Chemistry

Working Paper

A Chemical Theory of Topological Insulators

Angel Martín Pendás, Julia Contreras-García, Fernanda Pinilla, José Daniel Mella, Carlos Cárdenas, Francisco Muñoz

Version 1 posted 28 January 2019

821

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1

Citations

Physical Chemistry

Working Paper

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

Carlos Outeiral, Mark Vincent, Ángel Martín Pendás, Paul L. A. Popelier

Version 1 posted 22 March 2018

841

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Theoretical and Computational Chemistry

Working Paper

DFT Performance in the IQA Energy Partition of Small Water Clusters

Fernando Jiménez-Grávalos, José Luis Casals-Sainz, Evelio Francisco, Tomás Rocha-Rinza, Angel Martín Pendás, Jose Manuel Guevara-Vela

Version 1 posted 12 August 2019

600

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Theoretical and Computational Chemistry

Working Paper

Local Spin and Open Quantum Systems: Clarifying Misconceptions, Unifying Approaches

Angel Martín Pendás, Evelio Francisco

Version 1 posted 06 November 2020

641

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Theoretical and Computational Chemistry

Working Paper

Questioning the orbital picture of magnetic spin coupling: a real space alternative

Ángel Martín Pendás, Evelio Francisco

Version 1 posted 28 July 2021

377

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Theoretical and Computational Chemistry

Working Paper

Reply to “On the existence of collective interactions”

Vojtech Sadek, Shahin Sowlati-Hashjin, SeyedAbdolreza Sadjadi, Mikko Karttunen, Angel Martin-Pendas, Cina Foroutan-Nejad

Version 1 posted 30 January 2023

218

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Physical Chemistry

Working Paper

Calculation of the ELF in the excited state with single determinant methods

Andrea Echeverri, Miguel Gallegos, Tatiana Gómez, Angél Martín Pendás, Carlos Cárdenas

Version 1 posted 19 January 2023

170

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Refine Search

10 results in Ángel Martín Pendás in Authors: Ángel Martín Pendás

Linnett is back: understanding chemical bonds through the lens of Born maxima

Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space

Quantum Chemical Topology as a Theory of Open Quantum Systems

A Chemical Theory of Topological Insulators

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

DFT Performance in the IQA Energy Partition of Small Water Clusters

Local Spin and Open Quantum Systems: Clarifying Misconceptions, Unifying Approaches

Questioning the orbital picture of magnetic spin coupling: a real space alternative

Reply to “On the existence of collective interactions”

Calculation of the ELF in the excited state with single determinant methods

10 results in Authors: Ángel Martín Pendás