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

Understanding adsorption of highly polar vapors on mesoporous MIL-100(Cr) and MIL-101(Cr): Experiments and molecular simulations

Toward a transferable set of charges to model zeolitic imidazolate frameworks: combined experimental-theoretical research

Understanding adsorption and diffusion of highly polar vapors on mesoporous MOFs through a combined experimental and molecular simulation approach

Towards a transferable set of charges to model zeolitic imidazolate frameworks: A combined experimental-theoretical approach

Towards a transferable set of charges to model zeolitic imidazolate frameworks: A combined experimental-theoretical approach

Performance of chiral zeolites for enantiomeric separation revealed by molecular simulation