Role of molecular simulations in the structure exploration of Metal-Organic Frameworks: Illustrations through recent advances in the field

The role of molecular simulations in (i) the structure determination of existing porous Metal-Organic Framework (MOF) materials, (ii) the fundamental understanding of their structural behaviors upon diverse stimuli, and (iii) the discovery of novel architectures is illustrated through recent advances our group has made in this field. (C) 2015 Academie des sciences. Published by Elsevier Masson SAS. This is an open access article under the CC BY-NC-ND license.