Semi-analytical mean-field model for predicting breathing in metal–organic frameworks

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks fromab initioinput

(2015) Louis Vanduyfhuys et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Metal–organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)

(2014) Pascal G. Yot et al.   CHEMICAL COMMUNICATIONS

Flexible metal–organic frameworks

(2014) A. Schneemann et al.   CHEMICAL SOCIETY REVIEWS

Extension of the Universal Force Field to Metal–Organic Frameworks

(2014) Matthew A. Addicoat et al.   Journal of Chemical Theory and Computation

A thermodynamic description of the adsorption-induced structural transitions in flexible MIL-53 metal-organic framework

(2014) François-Xavier Coudert et al.   MOLECULAR PHYSICS

Adsorption induced transitions in soft porous crystals: An osmotic potential approach to multistability and intermediate structures

(2013) David Bousquet et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature-Induced Structural Transitions in the Gallium-Based MIL-53 Metal–Organic Framework

(2013) Anne Boutin et al.   Journal of Physical Chemistry C

On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53

(2013) An Ghysels et al.   Journal of Physical Chemistry C

MOF-FF - A flexible first-principles derived force field for metal-organic frameworks

(2013) Sareeya Bureekaew et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Free energy landscapes for the thermodynamic understanding of adsorption-induced deformations and structural transitions in porous materials

(2012) D. Bousquet et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Parametrized Force Field for the Flexible Metal–Organic Framework MIL-53(Al)

(2012) L. Vanduyfhuys et al.   Journal of Chemical Theory and Computation

Comparative Guest, Thermal, and Mechanical Breathing of the Porous Metal Organic Framework MIL-53(Cr): A Computational Exploration Supported by Experiments

(2012) A. Ghoufi et al.   Journal of Physical Chemistry C

Mechanism of Breathing Transitions in Metal–Organic Frameworks

(2011) Carles Triguero et al.   Journal of Physical Chemistry Letters

Cover Picture: The Nature of the Extraordinary Finish of Stradivari’s Instruments (Angew. Chem. Int. Ed. 1/2010)

(2009) Jean-Philippe Echard et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Breathing Transitions in MIL-53(Al) Metal-Organic Framework Upon Xenon Adsorption

(2009) Anne Boutin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Estimation of the breathing energy of flexible MOFs by combining TGA and DSC techniques

(2009) Sabine Devautour-Vinot et al.   CHEMICAL COMMUNICATIONS

Large breathing effects in three-dimensional porous hybrid matter: facts, analyses, rules and consequences

(2009) Gérard Férey et al.   CHEMICAL SOCIETY REVIEWS

XRD and IR structural investigations of a particular breathing effect in the MOF-type gallium terephthalate MIL-53(Ga)

(2009) Christophe Volkringer et al.   DALTON TRANSACTIONS

Sorption-Induced Breathing in the Flexible Metal Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis

(2009) David S. Coombes et al.   Journal of Physical Chemistry C

Stress-Based Model for the Breathing of Metal−Organic Frameworks

(2009) Alexander V. Neimark et al.   Journal of Physical Chemistry Letters

Reversible Structural Transition in MIL-53 with Large Temperature Hysteresis

(2008) Yun Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of the Conditions for Breathing of Metal Organic Framework Materials Using a Combination of X-ray Powder Diffraction, Microcalorimetry, and Molecular Simulation

(2008) Philip L. Llewellyn et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic−Inorganic Frameworks

(2008) François-Xavier Coudert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY