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Recent advances in the computational chemistry of soft porous crystals

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Abstract

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.

Graphical abstract: Recent advances in the computational chemistry of soft porous crystals

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Publication details

The article was received on 28 Apr 2017, accepted on 13 Jun 2017 and first published on 13 Jun 2017


Article type: Feature Article
DOI: 10.1039/C7CC03306K
Citation: Chem. Commun., 2017, Advance Article
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    Recent advances in the computational chemistry of soft porous crystals

    G. Fraux and F. Coudert, Chem. Commun., 2017, Advance Article , DOI: 10.1039/C7CC03306K

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