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Patrick Chaquin

4 results in Authors: Patrick Chaquin

Physical Chemistry

Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation

Rubén Laplaza, Julia Contreras-Garcia, Patrick Chaquin, Carlos Cardenas, Paul W. Ayers

Version 1 posted 24 June 2020

548

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Theoretical and Computational Chemistry

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

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Theoretical and Computational Chemistry

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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Physical Chemistry

Conformational preference analysis in C2H6 using Orbital Forces and Non-Covalent Interactions; comparison with related systems

Trinidad Novoa, Julia Contreras-Garcia, Patrick Chaquin

Version 1 posted 12 October 2022

139

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