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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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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

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

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

Orbital Exchange Calculations of Chemical Bonding in Some Molecules Containing Carbon

Paul Merrithew

Version 4 posted 09 July 2024

376

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Theoretical and Computational Chemistry

Working Paper

Electronegativity Equilibration

Francesco Sessa, Martin Rahm

Version 2 posted 02 June 2022

643

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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

213

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Theoretical and Computational Chemistry

Working Paper

The Chemical Bond in H2: An Orbital Exchange Calculation

Paul Merrithew

Version 2 posted 07 March 2023

167

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Materials Chemistry

Working Paper

Chemical Bonding Origin of Glass Formation in Metal-Organic Frameworks

Sounak Sarkar, Thomas Bjørn Egede Grønbech, Aref Mamakhel, Martin Bondesgaard, Kunihisa Sugimoto, Eiji Nishibori, Bo Brummerstedt Iversen

Version 1 posted 01 February 2022

324

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Theoretical and Computational Chemistry

Working Paper

Flexible boundary layer using exchange for embedding theories. II. QM/MM dynamics of the hydrated electron

Zhuofan Shen, Shaoting Peng, William Glover

Version 3 posted 08 November 2021

499

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29 results in chemical Bonding in Keywords: chemical Bonding

Quantifying Atomic Volume, Partial Charge and Electronegativity in Condensed Phases

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

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

Reduction in Hybridization: Lone Pairs Interacting with Empty p Orbitals

Orbital Exchange Calculations of Chemical Bonding in Some Molecules Containing Carbon

Electronegativity Equilibration

Reply to “On the existence of collective interactions”

The Chemical Bond in H2: An Orbital Exchange Calculation

Chemical Bonding Origin of Glass Formation in Metal-Organic Frameworks

Flexible boundary layer using exchange for embedding theories. II. QM/MM dynamics of the hydrated electron

29 results in Keywords: chemical Bonding