François-Xavier Coudert

Senior Researcher at CNRS & 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. “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. PDF OA
  2. “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. PDF OA
  3. “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. PDF OA
  4. “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. PDF OA
  5. “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. PDF OA
  6. “Confinement effect on the hydrated electron behaviour”, F.-X. Coudert and A. Boutin, Chem. Phys. Lett., 2006, 428 (1-3), 68–72. PDF OA
  7. “Dipole Moment, Hydrogen Bonding and IR Spectrum of Confined Water”, F.-X. Coudert, R. Vuilleumier and A. Boutin, ChemPhysChem, 2006, 7 (12), 2464–2467. PDF OA
  8. “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. PDF OA
  9. “Mechanism and kinetics of hydrated electron diffusion”, K. A. Tay, F.-X. Coudert and A. Boutin, J. Chem. Phys., 2008, 129, 054505. PDF OA
  10. “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. PDF OA
  11. “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. PDF OA
  12. “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. PDF OA
  13. “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, 2272–2276. PDF OA
  14. “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. PDF OA
  15. “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. PDF OA
  16. “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. PDF OA
  17. “Water adsorption in hydrophobic MOF channels”, S. Paranthaman, F.-X. Coudert and A. H. Fuchs, Phys. Chem. Chem. Phys., 2010, 12, 8123–8129. PDF OA
  18. “The osmotic framework adsorbed solution theory: predicting mixture coadsorption in flexible nanoporous materials”, F.-X. Coudert, Phys. Chem. Chem. Phys., 2010, 12, 10904–10913. PDF OA
  19. “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. PDF OA
  20. “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. PDF OA
  21. “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. PDF OA
  22. “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. PDF OA
  23. “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. PDF OA
  24. “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. PDF OA
  25. “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. PDF OA
  26. “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. PDF OA
  27. “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. PDF OA
  28. “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, 044118. PDF OA
  29. “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, 184702. PDF OA
  30. “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, 195502. PDF OA
  31. “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. PDF OA
  32. “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, 174703. PDF OA
  33. “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, 174706. PDF OA
  34. “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. PDF OA
  35. “Water evaporation in silica colloidal deposits”, J. Peixinho, G. Lefèvre, F.-X. Coudert and O. Hurisse, J. Colloid Interface Sci., 2013, 408, 206–211. PDF OA
  36. “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, 16012–16018. PDF OA
  37. “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. PDF OA
  38. “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, 19049–19056. PDF OA
  39. “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, 9940–9949. PDF OA
  40. “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. PDF OA
  41. “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, 4394–4395. PDF OA
  42. “Reorientational dynamics of water confined in zeolites”, A. C. Fogarty, F.-X. Coudert, A. Boutin and D. Laage, ChemPhysChem, 2014, 15 (3), 521–529. PDF OA
  43. “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. PDF OA
  44. “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. PDF OA
  45. “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, 5867–5870. PDF OA
  46. “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. PDF OA
  47. “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. PDF OA
  48. “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, 064703. PDF OA
  49. “Necessary and sufficient elastic stability conditions in various crystal systems”, F. Mouhat and F.-X. Coudert, Phys. Rev. B, 2014, 90, 224104. PDF OA
  50. “Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs”, L. Bouëssel du Bourg, A. U. Ortiz, A. Boutin and F.-X. Coudert, APL Mat., 2014, 2, 124110. PDF OA
  51. “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, 276–280. PDF OA
  52. “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. PDF OA
  53. “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, 11586–11592. PDF OA
  54. “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. PDF OA
  55. “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. PDF OA
  56. “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, 17927–17933. PDF OA
  57. “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, 6125–6133. PDF OA
  58. “Computational characterization and prediction of metal-organic framework properties”, F.-X. Coudert and A. H. Fuchs, Coord. Chem. Rev., 2016, 307, 211–236. PDF OA
  59. “Molecular Simulation of Framework Materials”, F.-X. Coudert and T. Düren, Mol. Simul., 2015, 41 (16-17), 1309–1310. PDF OA
  60. “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. PDF OA
  61. “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. PDF OA
  62. “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. PDF OA
  63. “Metal-organic frameworks: the pressure is on”, F.-X. Coudert, Acta Cryst. B, 2015, 71, 585–586. PDF OA
  64. “Adsorption deformation of microporous composites”, F.-X. Coudert, A. H. Fuchs and A. V. Neimark, Dalton Trans., 2016, 45, 4136–4140. PDF OA
  65. “Defects and Disorder in Metal-Organic Frameworks”, A. K. Cheetham, T. D. Bennett, F.-X. Coudert and A. L. Goodwin, Dalton Trans., 2016, 45, 4113–4126. PDF OA
  66. “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. PDF OA
  67. “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, 4352–4359. PDF OA
  68. “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. PDF OA
  69. “Flexibility and disorder in metal-organic frameworks”, T. D. Bennett, A. H. Fuchs, A. K. Cheetham and F.-X. Coudert, Dalton Trans., 2016, 45, 4058–4059. PDF OA
  70. “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, 250–257. PDF OA
  71. “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. PDF OA
  72. “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, 442–447. PDF OA
  73. “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. PDF OA
  74. “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, 454–460. PDF OA
  75. “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, 348–352. PDF OA
  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, 275201. PDF OA
  77. “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. PDF OA
  78. “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, 25176–25182. PDF OA
  79. “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. PDF OA
  80. “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. PDF OA
  81. “Origins of Negative Gas Adsorption”, J. D. Evans, L. Bocquet and F.-X. Coudert, Chem, 2016, 1 (6), 873–886. PDF OA
  82. “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, 875–885. PDF OA
  83. “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. PDF OA
  84. “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. PDF OA
  85. “Molecular Insight into CO2 “Trapdoor” Adsorption in Zeolite Na-RHO”, F.-X. Coudert and D. Kohen, Chem. Mater., 2017, 29 (7), 2724–2730. PDF OA
  86. “Macroscopic Simulation of Deformation in Soft Microporous Composites”, J. D. Evans and F.-X. Coudert, J. Phys. Chem. Lett., 2017, 8 (7), 1578–1584. PDF OA
  87. “Reproducible Research in Computational Chemistry of Materials”, F.-X. Coudert, Chem. Mater., 2017, 29 (7), 2615–2617. PDF OA
  88. “Recent advances in the computational chemistry of soft porous crystals”, G. Fraux and F.-X. Coudert, Chem. Commun., 2017, 53, 7211–7221. PDF OA
  89. “Molecular Mechanism of Swing Effect in Zeolitic Imidazolate Framework ZIF-8: Continuous Deformation Upon Adsorption”, F.-X. Coudert, ChemPhysChem, 2017, 18, 2732–2738. PDF OA
  90. “Predicting the Mechanical Properties of Zeolite Frameworks by Machine Learning”, J. D. Evans and F.-X. Coudert, Chem. Mater., 2017, 29 (18), 7833–7839. PDF OA
  91. “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, 1149–1154. PDF OA
  92. “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, 7421–7437. PDF OA
  93. “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. PDF OA
  94. “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. PDF OA
  95. “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. PDF OA
  96. “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. PDF OA
  97. “Air separation with graphene mediated by nanowindow-rim concerted motion”, F. Vallejos-Burgos, F.-X. Coudert and K. Kaneko, Nature Commun., 2018, 9, 1812. PDF OA
  98. “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. PDF OA
  99. “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, 5137–5142. PDF OA
  100. “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, 265501. PDF OA
  101. “Adsorption Contraction Mechanics: Understanding Breathing Energetics in Isoreticular Metal-Organic Frameworks”, S. Krause, J. 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. PDF OA
  102. “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. PDF OA
  103. “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. PDF OA
  104. “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. PDF OA
  105. “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. PDF OA
  106. “Nanoscale metamaterials: Meta-MOFs and framework materials with anomalous behavior”, F.-X. Coudert and J. D. Evans, Coord. Chem. Rev., 2019, 388, 48–62. PDF OA
  107. “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. PDF OA
  108. “Soft Porous Crystals: Extraordinary Responses to Stimulation”, F.-X. Coudert, Bull. Jpn. Soc. Coord. Chem., 2019, 73, 15–23. PDF OA
  109. “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, 370–376. PDF OA
  110. “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. PDF OA
  111. “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, 2535–2565. PDF OA
  112. “Correcting the Scientific Record: Retraction Practices in Chemistry and Materials Science”, F.-X. Coudert, Chem. Mater., 2019, 31 (10), 3593–3598. PDF OA
  113. “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. PDF OA
  114. “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. PDF OA
  115. “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. PDF OA
  116. “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. PDF OA
  117. “Systematic exploration of the mechanical properties of 13 621 inorganic compounds”, S. Chibani and F.-X. Coudert, Chem. Sci., 2019, 10, 8589–8599. PDF OA
  118. “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. PDF OA
  119. “Materials databases: the need for open, interoperable databases with standardized data and rich metadata”, F.-X. Coudert, Adv. Theo. Simul., 2019, in press. OA