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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

542

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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

2,616

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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

304

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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

1,016

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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

590

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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

614

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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

555

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Theoretical and Computational Chemistry

Working Paper

Computational Investigation of the Chemical Bond Between An(III) Ions and Soft Donor Ligands

SABYASACHI ROY CHOWDHURY, Naomi Rehberg, Bess Vlaisavljevich

Version 1 posted 06 September 2024

83

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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

596

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Materials Science

Working Paper

Quantifying Atomic Volume, Partial Charge and Electronegativity in Condensed Phases

Stefano Racioppi, Per Hyldgaard, Martin Rahm

Version 1 posted 21 November 2023

184

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Refine Search

29 results in Chemical Bonding in Keywords: Chemical Bonding

Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

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

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

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

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

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

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

Computational Investigation of the Chemical Bond Between An(III) Ions and Soft Donor Ligands

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

Quantifying Atomic Volume, Partial Charge and Electronegativity in Condensed Phases

29 results in Keywords: Chemical Bonding