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Theoretical and Computational Chemistry

Working Paper

Expanding the Valence-Shell Boundaries of Alkali Metals: Activation of Semi-Core Electrons

Stefano Racioppi, Eva Zurek

Version 1 posted 05 August 2024

100

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Chemical Education

Working Paper

Do we Know the Chemical Bond?

Sebastian Kozuch

Version 1 posted 03 July 2024

501

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Theoretical and Computational Chemistry

Working Paper

Orbital Exchange Calculations: An Alternative View of the Chemical Bond

Paul Merrithew

Version 3 posted 08 November 2024

657

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Physical Chemistry

Working Paper

A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds

Rubén Laplaza, Victor Polo, Julia Contreras-García

Version 1 posted 16 October 2019

469

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Theoretical and Computational Chemistry

Working Paper

The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces

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

Version 4 posted 29 October 2019

1,837

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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

836

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Chemical Education

Review

Spin-Coupled Generalized Valence Bond Theory: An Appealing Orbital Theory of the Electronic Structure of Atoms and Molecules

Thom Dunning, David Cooper, Lu Xu, Peter Karadakov

Version 2 posted 06 June 2022

314

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Theoretical and Computational Chemistry

Working Paper

Towards Complementary Characterization of the Chemical Bond

Maciej Hendzel, Maciej Fidrysiak, Józef Spałek

Version 1 posted 02 September 2022

68

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Physical Chemistry

Working Paper

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

Tian Lu, Qinxue Chen, Zeyu Liu

Version 2 posted 23 December 2019

7,361

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7

Citations

Theoretical and Computational Chemistry

Working Paper

Towards a Density-Based Description of Chemical Bonds and Noncovalent Interactions with Pauli Energy

Shubin Liu, Shujing Zhong, Xin He, Siyuan Liu, Bin Wang, Tian Lu, Chunying Rong

Version 1 posted 03 January 2022

288

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Refine Search

12 results in Chemical Bond in Keywords: Chemical Bond

Expanding the Valence-Shell Boundaries of Alkali Metals: Activation of Semi-Core Electrons

Do we Know the Chemical Bond?

Orbital Exchange Calculations: An Alternative View of the Chemical Bond

A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds

The ‘Inverted Bond’ revisited. Analysis of ‘in silico’ models and of [1.1.1]Propellane using Orbital Forces

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

Spin-Coupled Generalized Valence Bond Theory: An Appealing Orbital Theory of the Electronic Structure of Atoms and Molecules

Towards Complementary Characterization of the Chemical Bond

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

Towards a Density-Based Description of Chemical Bonds and Noncovalent Interactions with Pauli Energy

12 results in Keywords: Chemical Bond