Publications (15)
Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic-Inorganic Frameworks
François-Xavier Coudert, Marie Jeffroy, Alain H. Fuchs +2
Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations
Aurélie U. Ortiz, Anne Boutin, François-Xavier Coudert
Novel Porous Polymorphs of Zinc Cyanide with Rich Thermal and Mechanical Behavior
Fabien Trousselet, Anne Boutin, François-Xavier Coudert
Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent
Elsa Perrin, Martin Schoen, François-Xavier Coudert +1
Understanding Adsorption-Induced Structural Transitions in Metal-Organic Frameworks: From the Unit Cell to the Crystal
Carles Triguero, François-Xavier Coudert, Anne Boutin +2
Mechanism and kinetics of hydrated electron diffusion
Kafui A. Tay, François-Xavier Coudert, Anne Boutin
Free energy landscapes for the thermodynamic understanding of adsorption-induced deformations and structural transitions in porous materials
David Bousquet, François-Xavier Coudert, Anne Boutin
Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)
Volker Haigis, Yacine Belkhodja, François-Xavier Coudert +2
Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft are Soft Porous Crystals?
Aurélie U. Ortiz, Anne Boutin, Alain H. Fuchs +1
Molecular Simulation of a Zn-Triazamacrocyle Metal-Organic Frameworks Family with Extraframework Anions
Marta De Toni, François-Xavier Coudert, Selvarengan Paranthaman +3
Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
Lila Bouëssel du Bourg, Aurélie U. Ortiz, Anne Boutin +1
What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption
Aurélie U. Ortiz, Alexy P. Freitas, Anne Boutin +2
The Behavior of Flexible MIL-53(Al) upon CH4 and CO2 Adsorption
Anne Boutin, François-Xavier Coudert, Marie-Anne Springuel-Huet +3
On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior
Guillaume Fraux, Anne Boutin, Alain H. Fuchs +1
Heterometallic Metal-Organic Frameworks of MOF-5 and UiO-66 Families: Insight from Computational Chemistry
Fabien Trousselet, Aurélien Archereau, Anne Boutin +1