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Theoretical and Computational Chemistry

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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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Theoretical and Computational Chemistry

Working Paper

LOBSTER: Local Orbital Projections, Atomic Charges, and Chemical Bonding Analysis from Projector-Augmented-Wave-Based DFT

Ryky Nelson, Christina Ertural, Janine George, Volker Deringer, Geoffroy Hautier, Richard Dronskowski

Version 1 posted 25 March 2020

2,867

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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

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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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

564

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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

596

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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

315

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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

630

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Theoretical and Computational Chemistry

Working Paper

Orbital Exchange Calculations of Chemical Bonding in Some Molecules Containing Carbon

Paul Merrithew

Version 4 posted 09 July 2024

398

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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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Refine Search

30 results in chemical Bonding in Keywords: chemical Bonding

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

LOBSTER: Local Orbital Projections, Atomic Charges, and Chemical Bonding Analysis from Projector-Augmented-Wave-Based DFT

Quantum Chemical Topology as a Theory of Open Quantum Systems

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

Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

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

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

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

Orbital Exchange Calculations of Chemical Bonding in Some Molecules Containing Carbon

Reply to “On the existence of collective interactions”

30 results in Keywords: chemical Bonding