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François-Xavier Coudert

Researcher at CNRS & Chimie ParisTech

Selected recent publications


Full list of peer-reviewed papers (latest first)

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

This list can be downloaded in BibTeX or RIS formats, to import in your bibliographic software.

  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
  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
  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
  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
  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
  6. “Confinement effect on the hydrated electron behaviour”, F.-X. Coudert and A. Boutin, Chem. Phys. Lett., 2006, 428 (1-3), 68–72. PDF
  7. “Dipole Moment, Hydrogen Bonding and IR Spectrum of Confined Water”, F.-X. Coudert, R. Vuilleumier and A. Boutin, Chem. Phys. Chem., 2006, 7 (12), 2464–2467. PDF
  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
  9. “Mechanism and kinetics of hydrated electron diffusion”, K. A. Tay, F.-X. Coudert and A. Boutin, J. Chem. Phys., 2008, 129, 054505. PDF
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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, Chem. Phys. Chem., 2011, 12 (2), 247–258. PDF
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  38. “Structure and dynamics of the hydrated metal-organic framework MIL-53(Cr) by first-principles molecular dynamics”, V. Haigis, F.-X. Coudert, R. Vuilleumier and A. Boutin, Phys. Chem. Chem. Phys., 2013, 15, 19049–19056. PDF
  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
  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
  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
  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
  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
  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
  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
  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, Nat. Commun., 2014, 5, 4176. PDF
  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
  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
  49. “Necessary and sufficient elastic stability conditions in various crystal systems”, F. Mouhat and F.-X. Coudert, Phys. Rev. B, 2014, 90, 224104. PDF
  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
  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
  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
  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
  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
  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
  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
  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
  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
  59. “Molecular Simulation of Framework Materials”, F.-X. Coudert and T. Düren, Mol. Simul., 2015, 41 (16-17), 1309–1310. PDF
  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
  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
  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
  63. “Metal-organic frameworks: the pressure is on”, F.-X. Coudert, Acta Cryst. B, 2015, 71, 585–586. PDF
  64. “Adsorption deformation of microporous composites”, F.-X. Coudert, A. H. Fuchs and A. V. Neimark, Dalton Trans., 2016, 45, 4136–4140. PDF
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  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
  81. “Origins of Negative Gas Adsorption”, J. D. Evans, L. Bocquet and F.-X. Coudert, Chem, 2016, 1 (6), 873–886. PDF
  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
  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
  84. “Kinetic accessibility of porous materials adsorption sites studied through Lattice Boltzmann method”, J.-M. Vanson, F.-X. Coudert, M. Klotz and A. Boutin, Langmuir, 2017, 33 (6), 1405–1411. PDF
  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
  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
  87. “Reproducible Research in Computational Chemistry of Materials”, F.-X. Coudert, Chem. Mater., 2017, 29 (7), 2615–2617. PDF