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Unexpected coupling between flow and adsorption in porous media

 Jean-Mathieu Vanson, , François-Xavier Coudert , Benjamin Rotenberg , Maximilien Levesque , Caroline Tardivat , et al.
Soft Matter, 2015, 11 (30), pp.6125-6133. ⟨10.1039/c5sm01348h⟩
Article dans une revue hal-01308089v1
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Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals?

 Aurélie Ortiz , Anne Boutin , Alain Fuchs , François-Xavier Coudert
Physical Review Letters, 2012, 109, pp.195502. ⟨10.1103/PhysRevLett.109.195502⟩
Article dans une revue hal-02310172v1
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What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? Impact of geometry and functionalization on water adsorption

 Aurélie Ortiz , Alexy Freitas , Anne Boutin , Alain Fuchs , François-Xavier Coudert
Physical Chemistry Chemical Physics, 2014, 16 (21), pp.9940-9949. ⟨10.1039/c3cp54292k⟩
Article dans une revue hal-02310173v1
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Predictive Thermodynamic Model for Intrusion of Electrolyte Aqueous Solutions in Nanoporous Materials

 Ambroise de Izarra , François-Xavier Coudert , Alain Fuchs , Anne Boutin
Chemistry of Materials, 2023, 35 (24), pp.10606-10618. ⟨10.1021/acs.chemmater.3c02230⟩
Article dans une revue hal-04345292v1
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Open questions on water confined in nanoporous materials

 François-Xavier Coudert , Anne Boutin , Alain H Fuchs
Communications Chemistry, 2021, 4, pp.106. ⟨10.1038/s42004-021-00544-9⟩
Article dans une revue hal-03286363v1
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Defective Nature of CdSe Quantum Dots Embedded in Inorganic Matrices

 Wenke Li , Kai Li , Xiujian Zhao , Chao Liu , François-Xavier Coudert
Journal of the American Chemical Society, 2022, 144 (25), pp.11296-11305. ⟨10.1021/jacs.2c03039⟩
Article dans une revue hal-03698068v1

Trapping of radionuclides by porous materials : MOF and zeolites

 Siwar Chibani , Romain Gailla , Jean-Francois Paul , François-Xavier Coudert
Fundamental of Adsorption, May 2019, Cairns, Australia
Communication dans un congrès hal-03516319v1
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L'eau et l'électron hydraté en milieu confiné : des propriétés physico-chimiques à la réactivité

 François-Xavier Coudert
Autre. Université Paris Sud - Paris XI, 2007. Français. ⟨NNT : ⟩
Thèse tel-00157339v1
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Emergence of Coupled Rotor Dynamics in Metal–Organic Frameworks via Tuned Steric Interactions

 Adrian Gonzalez-Nelson , Srinidhi Mula , Mantas Šimėnas , Sergejus Balčiūnas , Adam R Altenhof , et al.
Journal of the American Chemical Society, 2021, 143 (31), pp.12053-12062. ⟨10.1021/jacs.1c03630⟩
Article dans une revue hal-03318859v1
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Negative Hydration Expansion in ZrW2O8: Microscopic Mechanism, Spaghetti Dynamics, and Negative Thermal Expansion

 Mia Baise , Phillip M Maffettone , Fabien Trousselet , Nicholas P Funnell , François-Xavier Coudert , et al.
Physical Review Letters, 2018, 120, pp.265501. ⟨10.1103/PhysRevLett.120.265501⟩
Article dans une revue hal-02104810v1
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Thermodynamic analysis of the breathing of amino-functionalized MIL-53(Al) upon CO2 adsorption

 Anne Boutin , Sarah Couck , François-Xavier Coudert , Pablo Serra-Crespo , Jorge Gascon , et al.
Microporous and Mesoporous Materials, 2011, 140 (1-3), pp.108-113. ⟨10.1016/j.micromeso.2010.07.009⟩
Article dans une revue hal-02142935v1
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On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior

 Guillaume Fraux , Anne Boutin , Alain Fuchs , François-Xavier Coudert
Adsorption - Journal of the International Adsorption Society, 2018, 24 (3), pp.233-241. ⟨10.1007/s10450-018-9942-5⟩
Article dans une revue hal-02104799v1
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Recent advances in the computational chemistry of soft porous crystals

 Guillaume Fraux , François-Xavier Coudert
Chemical Communications, 2017, 53 (53), pp.7211-7221. ⟨10.1039/c7cc03306k⟩
Article dans une revue hal-02310158v1
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Structure of Metal–Organic Framework Glasses by Ab Initio Molecular Dynamics

 Romain Gaillac , Pluton Pullumbi , Thomas D Bennett , François-Xavier Coudert
Chemistry of Materials, 2020, 32 (18), pp.8004-8011. ⟨10.1021/acs.chemmater.0c02950⟩
Article dans une revue hal-02945127v1
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Prediction of Thermal Properties of Zeolites through Machine Learning

 Maxime Ducamp , François-Xavier Coudert
Journal of Physical Chemistry C, 2022, 126 (3), pp.1651-1660. ⟨10.1021/acs.jpcc.1c09737⟩
Article dans une revue hal-03512694v1
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Structure and chemistry of graphene oxide in liquid water from first principles

 Félix Mouhat , François-Xavier Coudert , Marie-Laure Bocquet
Nature Communications, 2020, 11, pp.1566. ⟨10.1038/s41467-020-15381-y⟩
Article dans une revue hal-02520022v1
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Water Adsorption in Soft and Heterogeneous Nanopores

 François-Xavier Coudert
Accounts of Chemical Research, 2020, 53 (7), pp.1342-1350. ⟨10.1021/acs.accounts.0c00215⟩
Article dans une revue hal-02904504v1
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Comment on "Volume shrinkage of metal organic framework host induced by the dispersive attraction of guest gas molecules

 François-Xavier Coudert , Alain Fuchs , Alexander V Neimark
Physical Chemistry Chemical Physics, 2014, 16 (9), pp.4394. ⟨10.1039/C3CP54042A⟩
Article dans une revue hal-02113188v1
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MechElastic: A Python Library for Analysis of Mechanical and Elastic Properties of Bulk and 2D Materials

 Sobhit Singh , Logan Lang , Viviana Dovale-Farelo , Uthpala Herath , Pedram Tavazohi , et al.
Computer Physics Communications, 2021, 267, pp.108068. ⟨10.1016/j.cpc.2021.108068⟩
Article dans une revue hal-03265240v1
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A systematic typology for negative Poisson's ratio materials and the prediction of complete auxeticity in pure silica zeolite JST

 M. Siddorn , François-Xavier Coudert , K. E Evans , A. Marmier
Physical Chemistry Chemical Physics, 2015, 17 (27), pp.17927-17933. ⟨10.1039/C5CP01168J⟩
Article dans une revue hal-02190936v1
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Temperature-Induced Structural Transitions in the Gallium-Based MIL-53 Metal–Organic Framework

 Anne Boutin , David Bousquet , Aurélie Ortiz , François-Xavier Coudert , Alain Fuchs , et al.
Journal of Physical Chemistry C, 2013, 117 (16), pp.8180-8188. ⟨10.1021/jp312179e⟩
Article dans une revue hal-02113280v1
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Ab Initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

 Johannes P. Dürholt , Guillaume Fraux , François-Xavier Coudert , Rochus Schmid
Journal of Chemical Theory and Computation, 2019, 15 (4), pp.2420-2432. ⟨10.1021/acs.jctc.8b01041⟩
Article dans une revue hal-02171535v1
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Modelling of framework materials at multiple scales: current practices and open questions

 Guillaume Fraux , Siwar Chibani , François-Xavier Coudert
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2019, 377 (2149), pp.20180220. ⟨10.1098/rsta.2018.0220⟩
Article dans une revue hal-02167757v1
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Reorientational Dynamics of Water Confined in Zeolites

 Aoife Fogarty , François-Xavier Coudert , Anne Boutin , Damien Laage
ChemPhysChem, 2014, 15 (3), pp.521-529. ⟨10.1002/cphc.201300928⟩
Article dans une revue hal-02113178v1
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Molecular Dynamics Simulations of the Temperature and Density Dependence of the Absorption Spectra of Hydrated Electron and Solvated Silver Atom in Water

 Anne Boutin , Riccardo Spezia , François-Xavier Coudert , Mehran Mostafavi
Chemical Physics Letters, 2005, 409 (4-6), pp.219-223. ⟨10.1016/j.cplett.2005.05.012⟩
Article dans une revue hal-00199373v1
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Thermodynamic exploration of xenon/krypton separation based on a high-throughput screening

 Emmanuel Ren , François-Xavier Coudert
Faraday Discussions, 2021, 231, pp.201-223. ⟨10.1039/D1FD00024A⟩
Article dans une revue hal-03189895v1
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Systematic exploration of the mechanical properties of 13 621 inorganic compounds

 Siwar Chibani , François-Xavier Coudert
Chemical Science, 2019, 10 (37), pp.8589-8599. ⟨10.1039/C9SC01682A⟩
Article dans une revue hal-02307081v1
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Understanding adsorption-induced structural transitions in metal-organic frameworks: From the unit cell to the crystal

 Carles Triguero , François-Xavier Coudert , Anne Boutin , Alain Fuchs , Alexander V Neimark
Journal of Chemical Physics, 2012, 137 (18), pp.184702. ⟨10.1063/1.4765369⟩
Article dans une revue hal-02310171v1
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Computation of Finite Temperature Mechanical Properties of Zeolitic Imidazolate Framework Glasses by Molecular Dynamics

 Nicolas Castel , François-Xavier Coudert
Chemistry of Materials, 2023, 35 (10), pp.4038-4047. ⟨10.1021/acs.chemmater.3c00392⟩
Article dans une revue hal-04094425v1
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Rapid adsorption enthalpy surface sampling (RAESS) to characterize nanoporous materials

 Emmanuel Ren , François-Xavier Coudert
Chemical Science, 2023, 14 (7), pp.1797-1807. ⟨10.1039/D2SC05810C⟩
Article dans une revue hal-03955453v2
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