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Royal Society of Chemistry, Chemical Communications, 53(53), p. 7211-7221, 2017

DOI: 10.1039/c7cc03306k

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Recent advances in the computational chemistry of soft porous crystals

Journal article published in 2017 by Guillaume Fraux ORCID, François-Xavier Coudert ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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.