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Issue 53, 2017
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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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Article information


Submitted
28 Apr 2017
Accepted
13 Jun 2017
First published
13 Jun 2017

Chem. Commun., 2017,53, 7211-7221
Article type
Feature Article

Recent advances in the computational chemistry of soft porous crystals

G. Fraux and F. Coudert, Chem. Commun., 2017, 53, 7211
DOI: 10.1039/C7CC03306K

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