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8 results in Authors: Julia Contreras-Garcia

Physical Chemistry

Working Paper

A Chemical Theory of Topological Insulators

Angel Martín Pendás, Julia Contreras-García, Fernanda Pinilla, José Daniel Mella, Carlos Cárdenas, Francisco Muñoz

Version 1 posted 28 January 2019

799

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Physical Chemistry

Working Paper

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

103

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Theoretical and Computational Chemistry

Working Paper

NCIPLOT4: A New Step Towards a Fast Quantification of Noncovalent Interactions

Roberto Boto, Francesca Peccati, Rubén Laplaza, chaoyu quan, Alessandra Carbone, Jean-Philip Piquemal, Yvon Maday, Julia Contreras-García

Version 2 posted 27 January 2020

1,410

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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

1,750

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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

460

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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

525

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Physical Chemistry

Working Paper

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

519

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Theoretical and Computational Chemistry

Working Paper

Localizing Electron Density Errors in Density Functional Theory

Rubén Laplaza, Victor Polo, Julia Contreras-García

Version 1 posted 07 May 2019

576

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8 results in Julia Contreras-Garcia in Authors: Julia Contreras-Garcia

A Chemical Theory of Topological Insulators

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

NCIPLOT4: A New Step Towards a Fast Quantification of Noncovalent Interactions

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

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

Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation

Localizing Electron Density Errors in Density Functional Theory

8 results in Authors: Julia Contreras-Garcia