Selected recent publications

• “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.
• “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.
• “Air separation with graphene mediated by nanowindow-rim concerted motion”, F. Vallejos-Burgos, F.-X. Coudert and K. Kaneko, Nature Commun., 2018, 9, 1812.
• “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.
• “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.
• “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.
• “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.
• “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.

Our latest work: preprints

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

• “Hybrid Inorganic-Organic Perovskite Glasses”, B. K. Shaw, A. R. Hughes, M. Ducamp, D. A. Keen, F.-X. Coudert, F. Blanc and T. D. Bennett, preprint on chemRxiv.
• “Skyrmion lattices in chiral metal-organic frameworks”, E. H. Wolpert, F.-X. Coudert and A. L. Goodwin, preprint on chemRxiv.
• “Emergence of cooperative 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, J. Banys, R. W. Schurko, F.-X. Coudert and M. A. van der Veen, preprint on chemRxiv.
• “Control of hysteretic sorption of flexible MOF for practical acetylene safe storage”, M. Bonneau, C. Lavenn, K. Sugimoto, A. Legrand, T. Ogawa, F.-X. Coudert, R. Réau, K.-I. Otake and S. Kitagawa, preprint.
• “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, preprint on arXiv.
• “Systematic study of the thermal properties of zeolitic frameworks”, M. Ducamp and F.-X. Coudert, preprint on chemRxiv.
• “Influence of glass composition on the luminescence mechanisms of CdSe quantum dot-doped glasses”, W. Li, X. Zhao, C. Liu and F.-X. Coudert, preprint on chemRxiv.
• “How Reproducible Are Surface Areas Calculated from the BET Equation?”, J. Osterrieth et al., preprint on chemRxiv.

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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.
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.
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.
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.
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.
6. “Confinement effect on the hydrated electron behaviour”, F.-X. Coudert and A. Boutin, Chem. Phys. Lett., 2006, 428 (1-3), 68–72.
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.
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.
9. “Mechanism and kinetics of hydrated electron diffusion”, K. A. Tay, F.-X. Coudert and A. Boutin, J. Chem. Phys., 2008, 129 (5), 054505.
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.
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.
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.
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 (11), 2272–2276.
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.
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.
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.
17. “Water adsorption in hydrophobic MOF channels”, S. Paranthaman, F.-X. Coudert and A. H. Fuchs, Phys. Chem. Chem. Phys., 2010, 12 (28), 8123–8129.
18. “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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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 (4), 044118.
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 (18), 184702.
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 (19), 195502.
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.
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 (17), 174703.
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 (17), 174706.
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.
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.
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 (38), 16012–16018.
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.
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 (43), 19049–19056.
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 (21), 9940–9949.
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.
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 (9), 4394–4395.
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.
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.
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.
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 (44), 5867–5870.
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.
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.
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 (6), 064703.
49. “Necessary and sufficient elastic stability conditions in various crystal systems”, F. Mouhat and F.-X. Coudert, Phys. Rev. B, 2014, 90 (22), 224104.
50. “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.
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 (2), 276–280.
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.
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 (17), 11586–11592.
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.
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.
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 (27), 17927–17933.
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 (30), 6125–6133.
58. “Computational characterization and prediction of metal-organic framework properties”, F.-X. Coudert and A. H. Fuchs, Coord. Chem. Rev., 2016, 307, 211–236.
59. “Molecular Simulation of Framework Materials”, F.-X. Coudert and T. Düren, Mol. Simul., 2015, 41 (16-17), 1309–1310.
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.
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.
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.
63. “Metal-organic frameworks: the pressure is on”, F.-X. Coudert, Acta Cryst. B, 2015, 71 (6), 585–586.
64. “Adsorption deformation of microporous composites”, F.-X. Coudert, A. H. Fuchs and A. V. Neimark, Dalton Trans., 2016, 45 (10), 4136–4140.
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 (10), 4113–4126.
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.
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 (10), 4352–4359.
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.
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 (10), 4058–4059.
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 (3), 250–257.
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.
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 (5), 442–447.
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.
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 (5), 454–460.
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 (7599), 348–352.
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. “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.
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 (36), 25176–25182.
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.
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.
81. “Origins of Negative Gas Adsorption”, J. D. Evans, L. Bocquet and F.-X. Coudert, Chem, 2016, 1 (6), 873–886.
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 (4), 875–885.
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.
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.
85. “Molecular Insight into CO₂ “Trapdoor” Adsorption in Zeolite Na-RHO”, F.-X. Coudert and D. Kohen, Chem. Mater., 2017, 29 (7), 2724–2730.
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.
87. “Reproducible Research in Computational Chemistry of Materials”, F.-X. Coudert, Chem. Mater., 2017, 29 (7), 2615–2617.
88. “Recent advances in the computational chemistry of soft porous crystals”, G. Fraux and F.-X. Coudert, Chem. Commun., 2017, 53 (53), 7211–7221.
89. “Molecular Mechanism of Swing Effect in Zeolitic Imidazolate Framework ZIF-8: Continuous Deformation Upon Adsorption”, F.-X. Coudert, ChemPhysChem, 2017, 18 (19), 2732–2738.
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.
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 (11), 1149–1154.
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 (23), 7421–7437.
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.
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.
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.
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.
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.
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.
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 (35), 5137–5142.
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 (16), 265501.
101. “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.
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.
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.
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.
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.
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.
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.
108. “Soft Porous Crystals: Extraordinary Responses to Stimulation”, F.-X. Coudert, Bull. Jpn. Soc. Coord. Chem., 2019, 73, 15–23.
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 (4), 370–376.
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.
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 (9), 2535–2565.
112. “Correcting the Scientific Record: Retraction Practices in Chemistry and Materials Science”, F.-X. Coudert, Chem. Mater., 2019, 31 (10), 3593–3598.
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.
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.
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.
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.
117. “Systematic exploration of the mechanical properties of 13 621 inorganic compounds”, S. Chibani and F.-X. Coudert, Chem. Sci., 2019, 10 (37), 8589–8599.
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.
119. “Materials databases: the need for open, interoperable databases with standardized data and rich metadata”, F.-X. Coudert, Adv. Theory Simul., 2019, 2 (11), 1900131.
120. “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.
121. “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.
122. “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.
123. “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.
124. “The rise of preprints in chemistry”, F.-X. Coudert, Nature Chem., 2020, 12 (6), 499–502.
125. “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.
126. “Water Adsorption in Soft and Heterogeneous Nanopores”, F.-X. Coudert, Acc. Chem. Res., 2020, 53 (7), 1342–1350.
127. “Machine learning approaches for the prediction of materials properties”, S. Chibani and F.-X. Coudert, APL Mater., 2020, 8 (8), 080701.
128. “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.
129. “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.
130. “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.
131. “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.
132. “Thermodynamic exploration of xenon/krypton separation based on a high-throughput screening”, E. Ren and F.-X. Coudert, Faraday Discuss., 2021, in press.