Recent advances in the computational chemistry of soft porous crystals

Guillaume Fraux (1) , François-Xavier Coudert (1)

1 IRCP - Institut de Recherche de Chimie Paris

Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the large-scale structural changes upon external physical or chemical stimulation, and the presence of defects and disorder. The wide variety of behavior demonstrated in soft porous crystals, including the topical class of metal–organic frameworks, opens new challenges for computational chemistry methods at all scales.

Domaines: Chimie; Chimie théorique et/ou physique; Matériaux

Guillaume Fraux, François-Xavier Coudert. Recent advances in the computational chemistry of soft porous crystals. Chemical Communications, 2017, 53 (53), pp.7211-7221. ⟨10.1039/c7cc03306k⟩. ⟨hal-02310158⟩