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Towards General Network Architecture Design Criteria for Negative Gas Adsorption Transitions in Ultraporous Frameworks

Simon Krause, Jack D. Evans, Volodymyr Bon, Irena Senkovska, Paul Iacomi, Felicitas Kolbe, Sebastian Ehrling, Erik Troschke, Jürgen Getzschmann, Daniel D. Többens, Alexandra Franz, Dirk Wallacher, Pascal G. Yot, Guillaume Maurin, Eike Brunner, Philip L. Llewellyn, François-Xavier Coudert, Stefan Kaskel

Version 1 posted 13 March 2019

797

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Theoretical and Computational Chemistry

Working Paper

CrystalNets.jl: Identification of Crystal Topologies

Lionel Zoubritzky, François-Xavier Coudert

Version 2 posted 26 May 2022

723

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Physical Chemistry

Working Paper

The Role of Temperature and Adsorbate on Negative Gas Adsorption in the Mesoporous Metal-Organic Framework DUT-49

Simon Krause, Jack D. Evans, Volodymyr Bon, Irena Senkovska, François-Xavier Coudert, Daniel D. Többens, Dirk Wallacher, Nico Grimm, Stefan Kaskel

Version 1 posted 28 January 2020

509

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Structure and Dynamics of Water Confined in Imogolite Nanotubes

Laura Scalfi, Guillaume Fraux, Anne Boutin, François-Xavier Coudert

Version 1 posted 21 May 2018

523

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Theoretical and Computational Chemistry

Working Paper

Melting of zeolitic imidazolate frameworks with different topologies: insight from first-principles molecular dynamics

Romain Gaillac, Pluton Pullumbi, François-Xavier Coudert

Version 1 posted 10 January 2018

453

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Carbon Species Solvated in Molten Carbonate Electrolyser Cell from First-Principles Simulations

Antoine Carof, François-Xavier Coudert, Dario Corradini, Dominika Lesnicki, elsa desamele, Rodolphe Vuilleumier

Version 2 posted 14 September 2020

741

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Theoretical and Computational Chemistry

Working Paper

Rapid Adsorption Enthalpy Surface Sampling (RAESS) to Characterize Nanoporous Materials

Emmanuel Ren, François-Xavier Coudert

Version 2 posted 13 December 2022

134

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Theoretical and Computational Chemistry

Working Paper

Prediction of Thermal Properties of Zeolites through Machine Learning

Maxime Ducamp, François-Xavier Coudert

Version 3 posted 06 January 2022

441

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1

Citations

Materials Chemistry

Working Paper

Systematic Study of the Thermal Properties of Zeolitic Frameworks

Maxime Ducamp, François-Xavier Coudert

Version 2 posted 23 June 2021

692

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Theoretical and Computational Chemistry

Working Paper

Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning

Jack D. Evans, François-Xavier Coudert

Version 1 posted 29 August 2017

919

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42 results in François-Xavier Coudert in Authors: François-Xavier Coudert

Towards General Network Architecture Design Criteria for Negative Gas Adsorption Transitions in Ultraporous Frameworks

CrystalNets.jl: Identification of Crystal Topologies

The Role of Temperature and Adsorbate on Negative Gas Adsorption in the Mesoporous Metal-Organic Framework DUT-49

Structure and Dynamics of Water Confined in Imogolite Nanotubes

Melting of zeolitic imidazolate frameworks with different topologies: insight from first-principles molecular dynamics

Carbon Species Solvated in Molten Carbonate Electrolyser Cell from First-Principles Simulations

Rapid Adsorption Enthalpy Surface Sampling (RAESS) to Characterize Nanoporous Materials

Prediction of Thermal Properties of Zeolites through Machine Learning

Systematic Study of the Thermal Properties of Zeolitic Frameworks

Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning

42 results in Authors: François-Xavier Coudert