François-Xavier Coudert

Senior Researcher at CNRS & Professor at PSL University

Selected recent publications

Our latest work: preprints

Most of our group's work is available as preprints before it is published in peer-reviewed journals.

Full list of peer-reviewed papers

The full publication list, including peer-reviewed papers, book chapters, oral presentations, etc. is available for download as a PDF, and in BibTeX or RIS formats too. Additional data for each paper (input files, supporting information, etc.) is available freely from our Github repository.

  1. “Effect of Calcium on the Atomic and Electronic Structures of CdSe QD-Embedded Soda–Lime–Silica Glasses”, W. Li, X. Zhao, F.-X. Coudert and C. Liu, J. Phys. Chem. C, 2022, in press.
  2. “CrystalNets.jl: Identification of Crystal Topologies”, L. Zoubritzky and F.-X. Coudert, SciPost Chem., 2022, 1 (2), 005.
  3. “Defective Nature of CdSe Quantum Dots Embedded in Inorganic Matrices”, W. Li, K. Li, X. Zhao, C. Liu and F.-X. Coudert, J. Am. Chem. Soc., 2022, 144 (25), 11296–11305.
  4. “High-throughput computational screening of nanoporous materials in targeted applications”, E. Ren, P. Guilbaud and F.-X. Coudert, Digital Discovery, 2022, 1 (4), 355–374.
  5. “How Reproducible are Surface Areas Calculated from the BET Equation?”, J. W. M. Osterrieth et al., Adv. Mater., 2022, 34 (27), 2201502.
  6. “Chiral Lanthanum Metal-Organic Framework with Gated CO2 Sorption and Concerted Framework Flexibility”, F. M. Amombo Noa, E. Svensson Grape, M. Åhlén, W. E. Reinholdsson, C. R. Göb, F.-X. Coudert, O. Cheung, A. K. Inge and L. Öhrström, J. Am. Chem. Soc., 2022, 144 (19), 8725–8733.
  7. “Tunable acetylene sorption by flexible catenated metal–organic frameworks”, M. Bonneau, C. Lavenn, J.-J. Zheng, A. Legrand, T. Ogawa, K. Sugimoto, F.-X. Coudert, R. Reau, S. Sakaki, K.-i. Otake and S. Kitagawa, Nature Chem., 2022, 14 (7), 816–822.
  8. “Atomistic Models of Amorphous Metal-Organic Frameworks”, N. Castel and F.-X. Coudert, J. Phys. Chem. C, 2022, 126 (16), 6905–6914.
  9. “Prediction of Thermal Properties of Zeolites through Machine Learning”, M. Ducamp and F.-X. Coudert, J. Phys. Chem. C, 2022, 126 (3), 1651–1660.
  10. “Flexibility of a Metal–Organic Framework Enhances Gas Separation and Enables Quantum Sieving”, O. T. Qazvini, V.-J. Scott, L. Bondorf, M. Ducamp, M. Hirscher, F.-X. Coudert and S. G. Telfer, Chem. Mater., 2021, 33 (22), 8886–8894.
  11. “Influence of Glass Composition on the Luminescence Mechanisms of CdSe Quantum-Dot-Doped Glasses”, W. Li, X. Zhao, C. Liu and F.-X. Coudert, J. Phys. Chem. C, 2021, 125 (34), 18916–18926.
  12. “Identification of a Grotthuss proton hopping mechanism at protonated polyhedral oligomeric silsesquioxane (POSS) – water interface”, K. R. Maiyelvaganan, S. Kamalakannan, S. Shanmugan, M. Prakash, F.-X. Coudert and M. Hochlaf, J. Colloid Interface Sci., 2022, 605, 701–709.
  13. “Emergence of Coupled Rotor Dynamics in Metal–Organic Frameworks via Tuned Steric Interactions”, A. Gonzalez-Nelson, S. Mula, M. Šimėnas, S. Balčiūnas, A. R. Altenhof, C. S. Vojvodin, S. Canossa, J. Banys, R. W. Schurko, F.-X. Coudert and M. A. van der Veen, J. Am. Chem. Soc., 2021, 143 (31), 12053–12062.
  14. “Open questions on water confined in nanoporous materials”, F.-X. Coudert, A. Boutin and A. H. Fuchs, Commun. Chem., 2021, 4, 106.
  15. “Systematic Study of the Thermal Properties of Zeolitic Frameworks”, M. Ducamp and F.-X. Coudert, J. Phys. Chem. C, 2021, 125 (28), 15647–15658.
  16. “MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials”, S. Singh, L. Lang, V. Dovale-Farelo, U. Herath, P. Tavadze, F.-X. Coudert and A. H. Romero, Comput. Phys. Commun., 2021, 267, 108068.
  17. “Best practices in machine learning for chemistry”, N. Artrith, K. T. Butler, F.-X. Coudert, S. Han, O. Isayev, A. Jain and A. Walsh, Nature Chem., 2021, 13 (6), 505–508.
  18. “Melting of hybrid organic–inorganic perovskites”, B. K. Shaw, A. R. Hughes, M. Ducamp, S. Moss, A. Debnath, A. F. Sapnik, M. F. Thorne, L. McHugh, A. Pugliese, D. S. Keeble, P. Chater, J. M. Bermudez-Garcia, X. Moya, S. K. Saha, D. A. Keen, F.-X. Coudert, F. Blanc and T. D. Bennett, Nature Chem., 2021, 13 (8), 778–785.
  19. “The changing state of porous materials”, T. D. Bennett, F.-X. Coudert, S. L. James and A. I. Cooper, Nature Mater., 2021, 20 (9), 1179–1187.
  20. “Thermodynamic exploration of xenon/krypton separation based on a high-throughput screening”, E. Ren and F.-X. Coudert, Faraday Discuss., 2021, 231, 201–223.
  21. “Transient Catenation in a Zirconium-Based Metal-Organic Framework and Its Effect on Mechanical Stability and Sorption Properties”, L. Robison, X. Gong, A. M. Evans, F. A. Son, X. Wang, L. R. Redfern, M. C. Wasson, Z. H. Syed, Z. Chen, K. B. Idrees, T. Islamoglu, M. Delferro, W. R. Dichtel, F.-X. Coudert, N. C. Gianneschi and O. K. Farha, J. Am. Chem. Soc., 2021, 143 (3), 1503–1512.
  22. “Carbon species solvated in molten carbonate electrolyser cell from first-principles simulations”, A. Carof, F.-X. Coudert, D. Corradini, D. Lesnicki, E. Desmaele and R. Vuilleumier, Int. J. Hydrog. Energy, 2021, 46 (28), 15008–15023.
  23. “Structure of Metal-Organic Framework Glasses by Ab Initio Molecular Dynamics”, R. Gaillac, P. Pullumbi, T. D. Bennett and F.-X. Coudert, Chem. Mater., 2020, 32 (18), 8004–8011.
  24. “Engineering micromechanics of soft porous crystals for negative gas adsorption”, S. Krause, J. D. Evans, V. Bon, I. Senkovska, S. Ehrling, P. Iacomi, D. M. Többens, D. Wallacher, M. S. Weiss, B. Zheng, P. G. Yot, G. Maurin, P. L. Llewellyn, F.-X. Coudert and S. Kaskel, Chem. Sci., 2020, 11 (35), 9468–9479.
  25. “Machine learning approaches for the prediction of materials properties”, S. Chibani and F.-X. Coudert, APL Mater., 2020, 8 (8), 080701.
  26. “Water Adsorption in Soft and Heterogeneous Nanopores”, F.-X. Coudert, Acc. Chem. Res., 2020, 53 (7), 1342–1350.
  27. “Isolating the Role of the Node-Linker Bond in the Compression of UiO-66 Metal-Organic Frameworks”, L. R. Redfern, M. Ducamp, M. C. Wasson, L. Robison, F. A. Son, F.-X. Coudert and O. K. Farha, Chem. Mater., 2020, 32 (13), 5864–5871.
  28. “The rise of preprints in chemistry”, F.-X. Coudert, Nature Chem., 2020, 12 (6), 499–502.
  29. “The role of temperature and adsorbate on negative gas adsorption in the mesoporous metal-organic framework DUT-49”, S. Krause, J. D. Evans, V. Bon, I. Senkovska, F.-X. Coudert, D. M. Többens, D. Wallacher, N. Grimm and S. Kaskel, Faraday Discuss., 2021, 225, 168–183.
  30. “Structure and chemistry of graphene oxide in liquid water from first principles”, F. Mouhat, F.-X. Coudert and M.-L. Bocquet, Nature Commun., 2020, 11, 1566.
  31. “Speeding Up Discovery of Auxetic Zeolite Frameworks by Machine Learning”, R. Gaillac, S. Chibani and F.-X. Coudert, Chem. Mater., 2020, 32 (6), 2653–2663.
  32. “Ab Initio Molecular Dynamics of CdSe Quantum-Dot-Doped Glasses”, W. Li, X. Zhao, C. Liu and F.-X. Coudert, J. Am. Chem. Soc., 2020, 142 (8), 3905–3912.
  33. “Materials databases: the need for open, interoperable databases with standardized data and rich metadata”, F.-X. Coudert, Adv. Theory Simul., 2019, 2 (11), 1900131.
  34. “Towards general network architecture design criteria for negative gas adsorption transitions in ultraporous frameworks”, S. Krause, J. D. Evans, V. Bon, I. Senkovska, P. Iacomi, F. Kolbe, S. Ehrling, E. Troschke, J. Getzschmann, D. M. Többens, A. Franz, D. Wallacher, P. G. Yot, G. Maurin, E. Brunner, P. L. Llewellyn, F.-X. Coudert and S. Kaskel, Nature Commun., 2019, 10, 3632.
  35. “Systematic exploration of the mechanical properties of 13 621 inorganic compounds”, S. Chibani and F.-X. Coudert, Chem. Sci., 2019, 10 (37), 8589–8599.
  36. “Metal-organic framework crystal-glass composites”, J. Hou, C. W. Ashling, S. M. Collins, A. Krajnc, C. Zhou, L. Longley, D. N. Johnstone, P. A. Chater, S. Li, M.-V. Coulet, P. L. Llewellyn, F.-X. Coudert, D. A. Keen, P. A. Midgley, G. Mali, V. Chen and T. D. Bennett, Nature Commun., 2019, 10, 2580.
  37. “Structure, Dynamics and Thermodynamics of Intruded Electrolytes in ZIF-8”, G. Fraux, A. Boutin, A. H. Fuchs and F.-X. Coudert, J. Phys. Chem. C, 2019, 123 (25), 15589–15598.
  38. “van der Waals forces stabilize low-energy polymorphism in B2O3: Implications for the crystallization anomaly”, G. Ferlat, M. Hellgren, F.-X. Coudert, H. Hay, F. Mauri and M. Casula, Phys. Rev. Mater., 2019, 3 (6), 063603.
  39. “Rich Polymorphism of a Metal-Organic Framework in Pressure-Temperature Space”, R. N. Widmer, G. I. Lampronti, S. Chibani, C. W. Wilson, S. Anzellini, S. Farsang, A. K. Kleppe, N. P. M. Casati, S. G. MacLeod, S. A. T. Redfern, F.-X. Coudert and T. D. Bennett, J. Am. Chem. Soc., 2019, 141 (23), 9330–9937.
  40. “Correcting the Scientific Record: Retraction Practices in Chemistry and Materials Science”, F.-X. Coudert, Chem. Mater., 2019, 31 (10), 3593–3598.
  41. “Mixed-metal metal-organic frameworks”, S. Abednatanzi, P. G. Derakhshandeh, H. Depauw, F.-X. Coudert, H. Vrielinck, P. Van Der Voort and K. Leus, Chem. Soc. Rev., 2019, 48 (9), 2535–2565.
  42. “MOF Decomposition and Introduction of Repairable Defects Using a Photodegradable Strut”, J. Yan, J. C. MacDonald, A. R. Maag, F.-X. Coudert and S. Burdette, Chem. Eur. J., 2019, 25 (35), 8393–8400.
  43. “Pressure promoted low-temperature melting of metal–organic frameworks”, R. N. Widmer, G. I. Lampronti, S. Anzellini, R. Gaillac, S. Farsang, C. Zhou, A. M. Belenguer, C. Wilson, H. Palmer, A. K. Kleppe, M. T. Wharmby, X. Yu, S. M. Cohen, S. G. Telfer, S. A. T. Redfern, F.-X. Coudert, S. G. MacLeod and T. D. Bennett, Nature Mater., 2019, 18 (4), 370–376.
  44. “Soft Porous Crystals: Extraordinary Responses to Stimulation”, F.-X. Coudert, Bull. Jpn. Soc. Coord. Chem., 2019, 73, 15–23.
  45. “Ab Initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs”, J. P. Dürholt, G. Fraux, F.-X. Coudert and R. Schmid, J. Chem. Theory Comput., 2019, 15 (4), 2420–2432.
  46. “Nanoscale metamaterials: Meta-MOFs and framework materials with anomalous behavior”, F.-X. Coudert and J. D. Evans, Coord. Chem. Rev., 2019, 388, 48–62.
  47. “Modelling of framework materials at multiple scales: current practices and open questions”, G. Fraux, S. Chibani and F.-X. Coudert, Phil. Trans. R. Soc. A, 2019, 377 (2149), 20180220.
  48. “Rotational Dynamics of Linkers in Metal–Organic Frameworks”, A. Gonzalez-Nelson, F.-X. Coudert and M. A. van der Veen, Nanomaterials, 2019, 9 (3), 330.
  49. “Impacts of the Imidazolate Linker Substitution (CH3, Cl or Br) on the Structural and Adsorptive Properties of ZIF-8”, G. Chaplais, G. Fraux, J.-L. Paillaud, C. Marichal, H. Nouali, A. H. Fuchs, F.-X. Coudert and J. Patarin, J. Phys. Chem. C, 2018, 122 (47), 26945–26955.
  50. “Emissive Azobenzenes Delivered on a Silver Coordination Polymer”, J. Yan, L. Wilbraham, P. N. Basa, M. Schüttel, J. C. MacDonald, I. Ciofini, F.-X. Coudert and S. C. Burdette, Inorg. Chem., 2018, 57 (23), 15009–15022.
  51. “Adsorption Contraction Mechanics: Understanding Breathing Energetics in Isoreticular Metal-Organic Frameworks”, S. Krause, J. D. Evans, V. Bon, I. Senkovska, S. Ehrling, U Stoeck, P. Yot, P. Iacomi, P. Llewellyn, G. Maurin, F.-X. Coudert and S. Kaskel, J. Phys. Chem. C, 2018, 122 (33), 19171–19179.
  52. “Negative Hydration Expansion in ZrW2O8: Microscopic Mechanism, Spaghetti Dynamics, and Negative Thermal Expansion”, M. Baise, P. M. Maffettone, F. Trousselet, N. P. Funnell, F.-X. Coudert and A. L. Goodwin, Phys. Rev. Lett., 2018, 120 (16), 265501.
  53. “Conformational chiral polymorphism in cis-bis-triphenylphosphine complexes of transition metals”, N. Tshabang, G. P. Makgatle, S. A. Bourne, N. Kann, J. D. Evans, F.-X. Coudert and L. Öhrström, CrystEngComm, 2018, 20 (35), 5137–5142.
  54. “Structure and Dynamics of Water Confined in Imogolite Nanotubes”, L. Scalfi, G. Fraux, A. Boutin and F.-X. Coudert, Langmuir, 2018, 34 (23), 6748–6756.
  55. “Air separation with graphene mediated by nanowindow-rim concerted motion”, F. Vallejos-Burgos, F.-X. Coudert and K. Kaneko, Nature Commun., 2018, 9, 1812.
  56. “Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent”, E. Perrin, M. Schoen, F.-X. Coudert and A. Boutin, J. Phys. Chem. B, 2018, 122 (16), 4573–4582.
  57. “Melting of Zeolitic Imidazolate Frameworks with Different Topologies: Insight from First-Principles Molecular Dynamics”, R. Gaillac, P. Pullumbi and F.-X. Coudert, J. Phys. Chem. C, 2018, 122 (12), 6730–6736.
  58. “On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior”, G. Fraux, A. Boutin, A. H. Fuchs and F.-X. Coudert, Adsorption, 2018, 24 (3), 233–241.
  59. “Polycatenated 2D Hydrogen-Bonded Binary Supramolecular Organic Frameworks (SOFs) with Enhanced Gas Adsorption and Selectivity”, J. Lü, C. Perez-Krap, F. Trousselet, Y. Yan, N. H. Alsmail, B. Karadeniz, N. M. Jacques, W. Lewis, A. J. Blake, F.-X. Coudert, R. Cao and M. Schröder, Cryst. Growth Des., 2018, 18 (4), 2555–2562.
  60. “Forced intrusion of water and aqueous solutions in microporous materials: from fundamental thermodynamics to energy storage devices”, G. Fraux, F.-X. Coudert, A. Boutin and A. H. Fuchs, Chem. Soc. Rev., 2017, 46 (23), 7421–7437.
  61. “Liquid metal-organic frameworks”, R. Gaillac, P. Pullumbi, K. A. Beyer, K. W. Chapman, D. A. Keen, T. D. Bennett and F.-X. Coudert, Nature Mater., 2017, 16 (11), 1149–1154.
  62. “Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning”, J. D. Evans and F.-X. Coudert, Chem. Mater., 2017, 29 (18), 7833–7839.
  63. “Molecular Mechanism of Swing Effect in Zeolitic Imidazolate Framework ZIF-8: Continuous Deformation Upon Adsorption”, F.-X. Coudert, ChemPhysChem, 2017, 18 (19), 2732–2738.
  64. “Recent advances in the computational chemistry of soft porous crystals”, G. Fraux and F.-X. Coudert, Chem. Commun., 2017, 53 (53), 7211–7221.
  65. “Reproducible Research in Computational Chemistry of Materials”, F.-X. Coudert, Chem. Mater., 2017, 29 (7), 2615–2617.
  66. “Macroscopic Simulation of Deformation in Soft Microporous Composites”, J. D. Evans and F.-X. Coudert, J. Phys. Chem. Lett., 2017, 8 (7), 1578–1584.
  67. “Molecular Insight into CO2 “Trapdoor” Adsorption in Zeolite Na-RHO”, F.-X. Coudert and D. Kohen, Chem. Mater., 2017, 29 (7), 2724–2730.
  68. “Kinetic Accessibility of Porous Material Adsorption Sites Studied through the Lattice Boltzmann Method”, J.-M. Vanson, F.-X. Coudert, M. Klotz and A. Boutin, Langmuir, 2017, 33 (6), 1405–1411.
  69. “Interplay between defects, disorder and flexibility in metal-organic frameworks”, T. D. Bennett, A. K. Cheetham, A. H. Fuchs and F.-X. Coudert, Nature Chem., 2017, 9 (1), 11–16.
  70. “Transport and adsorption under liquid flow: the role of pore geometry”, J.-M. Vanson, A. Boutin, M. Klotz and F.-X. Coudert, Soft Matter, 2017, 13 (4), 875–885.
  71. “Origins of Negative Gas Adsorption”, J. D. Evans, L. Bocquet and F.-X. Coudert, Chem, 2016, 1 (6), 873–886.
  72. “Heterometallic Metal-Organic Frameworks of MOF-5 and UiO-66 Families: Insight from Computational Chemistry”, F. Trousselet, A. Archereau, A. Boutin and F.-X. Coudert, J. Phys. Chem. C, 2016, 120 (43), 24885–24894.
  73. “Computational Chemistry Methods for Nanoporous Materials”, J. D. Evans, G. Fraux, R. Gaillac, D. Kohen, F. Trousselet, J.-M. Vanson and F.-X. Coudert, Chem. Mater., 2017, 29 (1), 199–212.
  74. “Modelling photophysical properties of metal-organic frameworks: a density functional theory based approach”, L. Wilbraham, F.-X. Coudert and I. Ciofini, Phys. Chem. Chem. Phys., 2016, 18 (36), 25176–25182.
  75. “Microscopic Mechanism of Chiral Induction in a Metal-Organic Framework”, J. D. Evans and F.-X. Coudert, J. Am. Chem. Soc., 2016, 138 (19), 6131–6134.
  76. “ELATE: An open-source online application for analysis and visualization of elastic tensors”, R. Gaillac, P. Pullumbi and F.-X. Coudert, J. Phys. Condens. Matter, 2016, 28 (27), 275201.
  77. “A pressure-amplifying framework material with negative gas adsorption transitions”, S. Krause, V. Bon, I. Senkovska, U Stoeck, D. Wallacher, D. M. Többens, S. Zander, R. S. Pillai, G. Maurin, F.-X. Coudert and S. Kaskel, Nature, 2016, 532 (7599), 348–352.
  78. “Carbon dioxide transport in molten calcium carbonate occurs through an oxo-Grotthuss mechanism via a pyrocarbonate anion”, D. Corradini, F.-X. Coudert and R. Vuilleumier, Nature Chem., 2016, 8 (5), 454–460.
  79. “Insight into the Li2CO3-K2CO3 eutectic mixture from classical molecular dynamics: thermodynamics, structure and dynamics”, D. Corradini, F.-X. Coudert and R. Vuilleumier, J. Chem. Phys., 2016, 144 (10), 104507.
  80. “Encoding complexity within supramolecular analogues of frustrated magnets”, A. B. Cairns, M. J. Cliffe, J. A. M. Paddison, D. Daisenberger, M. G. Tucker, F.-X. Coudert and A. L. Goodwin, Nature Chem., 2016, 8 (5), 442–447.
  81. “Non-interpenetrated metal-organic frameworks based on copper(II) paddlewheel and oligoparaxylene-isophthalate linkers: synthesis, structure and gas adsorption”, Y. Yan, M. Juríček, F.-X. Coudert, N. A. Vermeulen, S. Grunder, A. Dailly, W. Lewis, A. J. Blake, J. F. Stoddart and M. Schröder, J. Am. Chem. Soc., 2016, 138 (10), 3371–3381.
  82. “Controlled partial interpenetration in metal-organic frameworks”, A. Ferguson, L. Liu, S. J. Tapperwijn, D. Perl, F.-X. Coudert, S. Van Cleuvenbergen, T. Verbiest, M. A. van der Veen and S. G. Telfer, Nature Chem., 2016, 8 (3), 250–257.
  83. “Flexibility and disorder in metal-organic frameworks”, T. D. Bennett, A. H. Fuchs, A. K. Cheetham and F.-X. Coudert, Dalton Trans., 2016, 45 (10), 4058–4059.
  84. “A Computational and Experimental Approach Linking Disorder, High-Pressure Behavior, and Mechanical Properties in UiO Frameworks”, C. L. Hobday, R. J. Marshall, C. F. Murphie, J. Sotelo, T. Richards, D. R. Allan, T. Düren, F.-X. Coudert, R. S. Forgan, C. A. Morrison, S. A. Moggach and T. D. Bennett, Angew. Chem. Int. Ed., 2016, 55 (7), 2401–2405.
  85. “Defects in metal-organic frameworks: A compromise between adsorption and stability?”, A. W. Thornton, R. Babarao, A. Jain, F. Trousselet and F.-X. Coudert, Dalton Trans., 2016, 45 (10), 4352–4359.
  86. “Multicomponent Metal-Organic Frameworks as Defect-Tolerant Materials”, S. J. Lee, C. Doussot, A. Baux, L. Liu, G. B. Jameson, C. Richardson, J. J. Pak, F. Trousselet, F.-X. Coudert and S. G. Telfer, Chem. Mater., 2016, 28 (1), 368–375.
  87. “Defects and Disorder in Metal-Organic Frameworks”, A. K. Cheetham, T. D. Bennett, F.-X. Coudert and A. L. Goodwin, Dalton Trans., 2016, 45 (10), 4113–4126.
  88. “Adsorption deformation of microporous composites”, F.-X. Coudert, A. H. Fuchs and A. V. Neimark, Dalton Trans., 2016, 45 (10), 4136–4140.
  89. “Metal-organic frameworks: the pressure is on”, F.-X. Coudert, Acta Cryst. B, 2015, 71 (6), 585–586.
  90. “Mechanism of water adsorption in the large pore form of the gallium-based MIL-53 metal-organic framework”, G. Weber, I. Bezverkhyy, J.-P. Bellat, A. Ballandras, G. Ortiz, G. Chaplais, J. Patarin, F.-X. Coudert, A. H. Fuchs and A. Boutin, Micro. Meso. Mater., 2016, 222, 145–152.
  91. “Hydrothermal Breakdown of Flexible Metal-organic Frameworks: A Study by First-Principles Molecular Dynamics”, V. Haigis, F.-X. Coudert, R. Vuilleumier, A. Boutin and A. H. Fuchs, J. Phys. Chem. Lett., 2015, 6 (21), 4365–4370.
  92. “Softening upon adsorption in microporous materials: a counter-intuitive mechanical response”, F. Mouhat, D. Bousquet, A. Boutin, L. Bouëssel du Bourg, F.-X. Coudert and A. H. Fuchs, J. Phys. Chem. Lett., 2015, 6 (21), 4265–4269.
  93. “Molecular Simulation of Framework Materials”, F.-X. Coudert and T. Düren, Mol. Simul., 2015, 41 (16-17), 1309–1310.
  94. “Computational characterization and prediction of metal-organic framework properties”, F.-X. Coudert and A. H. Fuchs, Coord. Chem. Rev., 2016, 307, 211–236.
  95. “Unexpected coupling between flow and adsorption in porous media”, J.-M. Vanson, F.-X. Coudert, B. Rotenberg, M. Levesque, C. Tardivat, M. Klotz and A. Boutin, Soft Matter, 2015, 11 (30), 6125–6133.
  96. “A systematic typology for negative Poisson's ratio materials and the prediction of complete auxeticity in pure silica zeolite JST”, M. Siddorn, F.-X. Coudert, K. Evans and A. Marmier, Phys. Chem. Chem. Phys., 2015, 17 (27), 17927–17933.
  97. “Novel porous polymorphs of zinc cyanide with rich thermal and mechanical behavior”, F. Trousselet, A. Boutin and F.-X. Coudert, Chem. Mater., 2015, 27 (12), 4422–4430.
  98. “Insulator-To-Proton-Conductor Transition in a Dense Metal-Organic Framework”, S. Tominaka, F.-X. Coudert, T. D. Dao, T. Nagao and A. K. Cheetham, J. Am. Chem. Soc., 2015, 137 (20), 6428–6431.
  99. “Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework”, M. J. Cliffe, J. A. Hill, C. A. Murray, F.-X. Coudert and A. L. Goodwin, Phys. Chem. Chem. Phys., 2015, 17 (17), 11586–11592.
  100. “Responsive Metal–Organic Frameworks and Framework Materials: Under Pressure, Taking the Heat, In the Spotlight, With Friends”, F.-X. Coudert, Chem. Mater., 2015, 27 (6), 1905–1916.
  101. “Experimental Evidence of Negative Linear Compressibility in the MIL-53 Metal-Organic Framework Family”, P. Serra-Crespo, A. Dikhtiarenko, E. Stavitski, J. Juan-Alcañiz, F. Kapteijn, F.-X. Coudert and J. Gascon, CrystEngComm, 2015, 17 (2), 276–280.
  102. “Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs”, L. Bouëssel du Bourg, A. U. Ortiz, A. Boutin and F.-X. Coudert, APL Mater., 2014, 2 (12), 124110.
  103. “Necessary and sufficient elastic stability conditions in various crystal systems”, F. Mouhat and F.-X. Coudert, Phys. Rev. B, 2014, 90 (22), 224104.
  104. “Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)”, V. Haigis, Y. Belkhodja, F.-X. Coudert, R. Vuilleumier and A. Boutin, J. Chem. Phys., 2014, 141 (6), 064703.
  105. “Remarkable Pressure Responses of Metal–Organic Frameworks: Proton Transfer and Linker Coiling in Zinc Alkyl Gates”, A. U. Ortiz, A. Boutin, K. J. Gagnon, A. Clearfield and F.-X. Coudert, J. Am. Chem. Soc., 2014, 136 (32), 11540–11545.
  106. “Correlated defect nanoregions in a metal–organic framework”, M. J. Cliffe, W. Wan, X. Zou, P. A. Chater, A. K. Kleppe, M. G. Tucker, H. Wilhelm, N. P. Funnell, F.-X. Coudert and A. L. Goodwin, Nature Commun., 2014, 5, 4176.
  107. “Prediction of Flexibility of Metal–Organic Frameworks CAU-13 and NOTT-300 by First Principles Molecular Simulations”, A. U. Ortiz, A. Boutin and F.-X. Coudert, Chem. Commun., 2014, 50 (44), 5867–5870.
  108. “Water Adsorption in Flexible Gallium-Based MIL-53 Metal-Organic Framework”, F.-X. Coudert, A. U. Ortiz, V. Haigis, D. Bousquet, A. H. Fuchs, A. Ballandras, G. Weber, I. Bezverkhyy, N. Geoffroy, J.-P. Bellat, G. Ortiz, G. Chaplais, J. Patarin and A. Boutin, J. Phys. Chem. C, 2014, 118 (10), 5397–5405.
  109. “A Thermodynamic Description of the Adsorption Induced Structural Transitions in Flexible MIL-53 Metal-Organic Framework”, F.-X. Coudert, A. Boutin and A. H. Fuchs, Mol. Phys., 2014, 112 (9-10), 1257–1261.
  110. “Reorientational dynamics of water confined in zeolites”, A. C. Fogarty, F.-X. Coudert, A. Boutin and D. Laage, ChemPhysChem, 2014, 15 (3), 521–529.
  111. “Comment on “Volume shrinkage of metal organic framework host induced by the dispersive attraction of guest gas molecules” by H. Kim, S. S. Han and J. Joo, Phys. Chem. Chem. Phys., 2013, 15, 18822”, F.-X. Coudert, A. H. Fuchs and A. V. Neimark, Phys. Chem. Chem. Phys., 2014, 16 (9), 4394–4395.
  112. “Adsorption in complex porous networks with geometrical and chemical heterogeneity”, Q.-T. Doan, G. Lefèvre, O. Hurisse and F.-X. Coudert, Mol. Simul., 2014, 40 (1-3), 16–24.
  113. “What Makes Zeolitic Imidazolate Frameworks Hydrophobic or Hydrophilic? Impact of Geometry and Functionalization on Water Adsorption”, A. U. Ortiz, A. P. Freitas, A. Boutin, A. H. Fuchs and F.-X. Coudert, Phys. Chem. Chem. Phys., 2014, 16 (21), 9940–9949.
  114. “Investigation of structure and dynamics of the hydrated metal-organic framework MIL-53(Cr) using first-principles molecular dynamics”, V. Haigis, F.-X. Coudert, R. Vuilleumier and A. Boutin, Phys. Chem. Chem. Phys., 2013, 15 (43), 19049–19056.
  115. “Adsorption Deformation and Structural Transitions in Metal-Organic Frameworks: From the Unit Cell to the Crystal”, F.-X. Coudert, A. Boutin, A. H. Fuchs and A. V. Neimark, J. Phys. Chem. Lett., 2013, 4 (19), 3198–3205.
  116. “Systematic investigation of the mechanical properties of pure silica zeolites: stiffness, anisotropy, and negative linear compressibility”, F.-X. Coudert, Phys. Chem. Chem. Phys., 2013, 15 (38), 16012–16018.
  117. “Water evaporation in silica colloidal deposits”, J. Peixinho, G. Lefèvre, F.-X. Coudert and O. Hurisse, J. Colloid Interface Sci., 2013, 408, 206–211.
  118. “Investigating the Pressure-Induced Amorphization of Zeolitic Imidazolate Framework ZIF-8: Mechanical Instability due to Shear Mode Softening”, A. U. Ortiz, A. Boutin, A. H. Fuchs and F.-X. Coudert, J. Phys. Chem. Lett., 2013, 4 (11), 1861–1865.
  119. “Adsorption induced transitions in soft porous crystals: An osmotic potential approach to multistability and intermediate structures”, D. Bousquet, F.-X. Coudert, A. G. J. Fossati, A. V. Neimark, A. H. Fuchs and A. Boutin, J. Chem. Phys., 2013, 138 (17), 174706.
  120. “Metal-organic frameworks with wine-rack motif: What determines their flexibility and elastic properties?”, A. U. Ortiz, A. Boutin, A. H. Fuchs and F.-X. Coudert, J. Chem. Phys., 2013, 138 (17), 174703.
  121. “Temperature-Induced Structural Transitions in the Gallium-Based MIL-53 Metal-Organic Framework”, A. Boutin, D. Bousquet, A. U. Ortiz, F.-X. Coudert, A. H. Fuchs, A. Ballandras, G. Weber, I. Bezverkhyy, J.-P. Bellat, G. Ortiz, G. Chaplais, J.-L. Paillaud, C. Marichal, H. Nouali and J. Patarin, J. Phys. Chem. C, 2013, 117 (16), 8180–8188.
  122. “Anisotropic Elastic Properties of Flexible Metal–Organic Frameworks: How Soft Are Soft Porous Crystals?”, A. U. Ortiz, A. Boutin, A. H. Fuchs and F.-X. Coudert, Phys. Rev. Lett., 2012, 109 (19), 195502.
  123. “Understanding adsorption-induced structural transitions in metal-organic frameworks: From the unit cell to the crystal”, C. Triguero, F.-X. Coudert, A. Boutin, A. H. Fuchs and A. V. Neimark, J. Chem. Phys., 2012, 137 (18), 184702.
  124. “Free energy landscapes for the thermodynamic understanding of adsorption-induced deformations and structural transitions in porous materials”, D. Bousquet, F.-X. Coudert and A. Boutin, J. Chem. Phys., 2012, 137 (4), 044118.
  125. “How Can a Hydrophobic MOF be Water-Unstable? Insight into the Hydration Mechanism of IRMOFs”, M. De Toni, R. Jonchiere, P. Pullumbi, F.-X. Coudert and A. H. Fuchs, ChemPhysChem, 2012, 13 (15), 3497–3503.
  126. “Molecular Simulation of a Zn–Triazamacrocyle Metal–Organic Frameworks Family with Extraframework Anions”, M. De Toni, F.-X. Coudert, S. Paranthaman, P. Pullumbi, A. Boutin and A. H. Fuchs, J. Phys. Chem. C, 2012, 116 (4), 2952–2959.
  127. “Predicting Mixture Coadsorption in Soft Porous Crystals: Experimental and Theoretical Study of CO2/CH4 in MIL-53(Al)”, A. U. Ortiz, M.-A. Springuel-Huet, F.-X. Coudert, A. H. Fuchs and A. Boutin, Langmuir, 2012, 28 (1), 494–498.
  128. “Mechanism of Breathing Transitions in Metal-Organic Frameworks”, C. Triguero, F.-X. Coudert, A. Boutin, A. H. Fuchs and A. V. Neimark, J. Phys. Chem. Lett., 2011, 2 (16), 2033–2037.
  129. “Structural Transitions in MIL-53 (Cr): View from Outside and Inside”, A. V. Neimark, F.-X. Coudert, C. Triguero, A. Boutin, A. H. Fuchs, I. Beurroies and R. Denoyel, Langmuir, 2011, 27 (8), 4734–4741.
  130. “Thermodynamic Methods and Models to Study Flexible Metal-Organic Frameworks”, F.-X. Coudert, A. Boutin, M. Jeffroy, C. Mellot-Draznieks and A. H. Fuchs, ChemPhysChem, 2011, 12 (2), 247–258.
  131. “Thermodynamic Analysis of the Breathing of Amino-functionalized MIL-53(Al) upon CO2 Adsorption”, A. Boutin, S. Couck, F.-X. Coudert, P. Serra-Crespo, J. Gascon, F. Kapteijn, A. H. Fuchs and J.F.M. Denayer, Micro. Meso. Mater., 2011, 140 (1-3), 108–113.
  132. “The Behavior of Flexible MIL-53(Al) upon CH4 and CO2 Adsorption”, A. Boutin, F.-X. Coudert, M.-A. Springuel-Huet, A. V. Neimark, G. Férey and A. H. Fuchs, J. Phys. Chem. C, 2010, 114 (50), 22237–22244.
  133. “Understanding the Effect of Confinement on the Liquid–Gas Transition: A Study of Adsorption Isotherms in a Family of Metal–Organic Frameworks”, M. De Toni, P. Pullumbi, F.-X. Coudert and A. H. Fuchs, J. Phys. Chem. C, 2010, 114 (49), 21631–21637.
  134. “The osmotic framework adsorbed solution theory: predicting mixture coadsorption in flexible nanoporous materials”, F.-X. Coudert, Phys. Chem. Chem. Phys., 2010, 12 (36), 10904–10913.
  135. “Water adsorption in hydrophobic MOF channels”, S. Paranthaman, F.-X. Coudert and A. H. Fuchs, Phys. Chem. Chem. Phys., 2010, 12 (28), 8123–8129.
  136. “Stress-Based Model for the Breathing of Metal–Organic Frameworks”, A. V. Neimark, F.-X. Coudert, A. Boutin and A. H. Fuchs, J. Phys. Chem. Lett., 2010, 1 (1), 445–449.
  137. “Breathing Transitions in MIL-53(Al) Metal–Organic Framework Upon Xenon Adsorption”, A. Boutin, M.-A. Springuel-Huet, A. Nossov, A. Gédéon, T. Loiseau, T. Volkringer, G. Férey, F.-X. Coudert and A. H. Fuchs, Angew. Chem. Int. Ed., 2009, 48 (44), 8314–8317.
  138. “Prediction of Breathing and Gate-Opening Transitions Upon Binary Mixture Adsorption in Metal-Organic Frameworks”, F.-X. Coudert, C. Mellot-Draznieks, A. H. Fuchs and A. Boutin, J. Am. Chem. Soc., 2009, 131 (32), 11329–11331.
  139. “Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues”, D. W. Lewis, A. R. Ruiz-Salvador, A. Gomez, L. M. Rodriguez-Albelo, F.-X. Coudert, B. Slater, A. K. Cheetham and C. Mellot-Draznieks, CrystEngComm, 2009, 11 (11), 2272–2276.
  140. “Double Structural Transition in Hybrid Material MIL-53 upon Hydrocarbon Adsorption: The Thermodynamics Behind the Scenes”, F.-X. Coudert, C. Mellot-Draznieks, A. H. Fuchs and A. Boutin, J. Am. Chem. Soc., 2009, 131 (10), 3442–3443.
  141. “Water nanodroplets confined in zeolite pores”, F.-X. Coudert, F. Cailliez, R. Vuilleumier, A. H. Fuchs and A. Boutin, Faraday Discuss., 2009, 141, 377–398.
  142. “Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic–Inorganic Frameworks”, F.-X. Coudert, M. Jeffroy, A. H. Fuchs, A. Boutin and C. Mellot-Draznieks, J. Am. Chem. Soc., 2008, 130 (43), 14294–14302.
  143. “Mechanism and kinetics of hydrated electron diffusion”, K. A. Tay, F.-X. Coudert and A. Boutin, J. Chem. Phys., 2008, 129 (5), 054505.
  144. “Temperature Effect on the Absorption Spectrum of the Hydrated Electron Paired with a Lithium Cation in Deuterated Water”, M. Lin, Y. Kumagai, I. Lampre, F.-X. Coudert, Y. Muroya, A. Boutin, M. Mostafavi and Y. Katsumura, J. Phys. Chem. A, 2007, 111 (18), 3548–3553.
  145. “Dipole Moment, Hydrogen Bonding and IR Spectrum of Confined Water”, F.-X. Coudert, R. Vuilleumier and A. Boutin, ChemPhysChem, 2006, 7 (12), 2464–2467.
  146. “Confinement effect on the hydrated electron behaviour”, F.-X. Coudert and A. Boutin, Chem. Phys. Lett., 2006, 428 (1-3), 68–72.
  147. “Molecular Dynamics Simulations of Electron-Alkali Cation Pairs in Bulk Water”, F.-X. Coudert, P. Archirel and A. Boutin, J. Phys. Chem. B, 2005, 110 (1), 607–615.
  148. “Molecular dynamics simulations of the temperature and density dependence of the absorption spectra of hydrated electron and solvated silver atom in water”, A. Boutin, R. Spezia, F.-X. Coudert and M. Mostafavi, Chem. Phys. Lett., 2005, 409 (4-6), 219–223.
  149. “Theoretical Study of Neutral Dipolar Atom in Water: Structure, Spectroscopy and Formation of an Excitonic State”, R. Spezia, F.-X. Coudert and A. Boutin, Mod. Phys. Lett. B, 2004, 18 (26-27), 1327–1345.
  150. “Reactivity of an Excess Electron with Monovalent Cations in Bulk Water by Mixed Quantum Classical Molecular Dynamics Simulations”, R. Spezia, C. Nicolas, F.-X. Coudert, P. Archirel, R. Vuilleumier and A. Boutin, Mol. Simul., 2004, 30 (11-12), 749–754.
  151. “Distribution of Sodium Cations in Faujasite-Type Zeolite: A Canonical Parallel Tempering Simulation Study”, C. Beauvais, X. Guerrault, F.-X. Coudert, A. Boutin and A. H. Fuchs, J. Phys. Chem. B, 2004, 108 (1), 399–404.