Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)

Many-Body Effects on the Thermodynamics of Fluids, Mixtures, and Nanoconfined Fluids

(2015) Caroline Desgranges et al.   Journal of Chemical Theory and Computation

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Flexible metal–organic frameworks

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

Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field

(2014) E. García-Pérez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Monte Carlo methods in Materials Studio

(2013) Reinier L.C. Akkermans et al.   MOLECULAR SIMULATION

Many-Body Effects in Physical Adsorption

(2012) Michael Liebrecht et al.   JOURNAL OF LOW TEMPERATURE PHYSICS

Molecular Insight into the Adsorption of H2S in the Flexible MIL-53(Cr) and Rigid MIL-47(V) MOFs: Infrared Spectroscopy Combined to Molecular Simulations

(2011) Lomig Hamon et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2Adsorption

(2008) Fabrice Salles et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Probing the Adsorption Sites for CO2in Metal Organic Frameworks Materials MIL-53 (Al, Cr) and MIL-47 (V) by Density Functional Theory

(2007) N. A. Ramsahye et al.   Journal of Physical Chemistry C