Alain Fuchs’ Molecular Simulation group

Chimie ParisTech   &   LECIME

Recent Publications in Peer-Reviewed Journals

• “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, .
• “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, 494–498.
• “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, 2033–2037.
• “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, 4734–4741.
• “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, 247–258.
• “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, 108–113.
• “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, 22237–22244.
• “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, 21631–21637.
• “The osmotic framework adsorbed solution theory: predicting mixture coadsorption in flexible nanoporous materials”, F.-X. Coudert, Phys. Chem. Chem. Phys., 2010, 12, 10904–10913.
• “Water adsorption in hydrophobic MOF channels”, S. Paranthaman, F.-X. Coudert and A. H. Fuchs, Phys. Chem. Chem. Phys., 2010, 12, 8123–8129.
• “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, 445–449.
• “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.
• “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.
• “Thermodynamic study of water confinement in hydrophobic zeolites by Monte Carlo simulations”, F. Cailliez, A. Boutin, I. Demachy and A. H. Fuchs, Mol. Simulat., 2009, 35, 24–30.
• “Unusual Hysteresis Loop in the Adsorption-Desorption of Water in NaY Zeolite at Very Low Pressure”, J.-P. Bellat, C. Paulin, M. Jeffroy, A. Boutin, J.-L. Paillaud, J. Patarin, A. Di Lella and A. H. Fuchs, J. Phys. Chem. C, 2009, 113 (19), 8287–8295.
• “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.
• “Water nanodroplets confined in zeolite pores”, F.-X. Coudert, F. Cailliez, R. Vuilleumier, A. H. Fuchs and A. Boutin, Faraday Discuss., 2009, 141, 377–377.
• “Structural changes in nanoporous solids due to fluid adsorption: thermodynamic analysis and Monte Carlo simulations”, M. Jeffroy, A. H. Fuchs and A. Boutin, Chem. Commun., 2008, 28, 3275–3277.
• “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, 14294–14302.
• “Thermodynamic study of water intrusion in hydrophobic zeolites by Monte Carlo simulations”, F. Cailliez, N. Desbiens, M. Soulard, I. Demachy, A. Boutin, J. Patarin and A. H. Fuchs, Stud. Surf. Sci. Catal., 2008, 174, 683–688.

Complete publication lists are available on the group members’ personal pages. Please contact François-Xavier Coudert if you would like to be sent a copy of an article.