Search

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

841

Downloads

Theoretical and Computational Chemistry

Working Paper

Orbital Exchange Calculations: An Alternative View of the Chemical Bond

Paul Merrithew

Version 3 posted 08 November 2024

729

Downloads

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

1,859

Downloads

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

477

Downloads

Theoretical and Computational Chemistry

Working Paper

Interaction Region Indicator (IRI): A Very Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions

Tian Lu, qinxue chen

Version 1 posted 18 January 2021

1,413

Downloads

3

Citations

Theoretical and Computational Chemistry

Working Paper

On the existence of collective interactions

Jordi Poater, Pascal Vermeeren, Trevor A. Hamlin, F. Matthias Bickelhaupt, Miquel Solà

Version 1 posted 01 December 2022

192

Downloads

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

7,520

Downloads

7

Citations

Chemical Education

Working Paper

Do we Know the Chemical Bond?

Sebastian Kozuch

Version 1 posted 03 July 2024

551

Downloads

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

670

Downloads

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

305

Downloads

Refine Search

13 results in Chemical bond in Keywords: Chemical bond

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

Orbital Exchange Calculations: An Alternative View of the Chemical Bond

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

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

Interaction Region Indicator (IRI): A Very Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions

On the existence of collective interactions

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

Do we Know the Chemical Bond?

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

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

13 results in Keywords: Chemical bond