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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

549

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Theoretical and Computational Chemistry

Working Paper

Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

Edmund Doerkson, Ryan Fortenberry

Version 1 posted 17 January 2020

488

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Catalysis

Working Paper

Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios

Lorenzo D'Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart

Version 2 posted 01 September 2020

530

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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

885

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Theoretical and Computational Chemistry

Working Paper

From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons.

Rubén Laplaza, Julia Contreras-García, Franck Fuster, François Volatron, Patrick Chaquin

Version 3 posted 30 June 2021

525

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Theoretical and Computational Chemistry

Working Paper

Decoding the Chemical Bond—On the Connection between Probability Density Analysis, QTAIM, and VB Theory

Leonard Reuter, Arne Lüchow

Version 2 posted 24 April 2020

958

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Inorganic Chemistry

Working Paper

A Double Bond with Weak σ- and Strong π-Interactions Is Still a Double Bond

Cina Foroutan-Nejad

Version 1 posted 28 August 2020

275

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Theoretical and Computational Chemistry

Working Paper

The Electron Localization Function in Excited States: The Case of the Ultra-Fast Proton Transfer of the Salicylidene Methylamine

Andrea Echeverri, Tatiana Gómez, Patricio Fuentealba, Boris Maulen, Carlos Cardenas

Version 1 posted 11 July 2019

545

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Theoretical and Computational Chemistry

Working Paper

Orbital Exchange Calculations of Chemical Bonding in Some Molecules Containing Carbon

Paul Merrithew

Version 2 posted 20 February 2023

234

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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

199

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26 results in chemical bonding in Keywords: chemical bonding

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

Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios

Quantum Chemical Topology as a Theory of Open Quantum Systems

From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons.

Decoding the Chemical Bond—On the Connection between Probability Density Analysis, QTAIM, and VB Theory

A Double Bond with Weak σ- and Strong π-Interactions Is Still a Double Bond

The Electron Localization Function in Excited States: The Case of the Ultra-Fast Proton Transfer of the Salicylidene Methylamine

Orbital Exchange Calculations of Chemical Bonding in Some Molecules Containing Carbon

Reply to “On the existence of collective interactions”

26 results in Keywords: chemical bonding