Jump to main content
Jump to site search

Issue 53, 2017
Previous Article Next Article

Recent advances in the computational chemistry of soft porous crystals

Author affiliations

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

Back to tab navigation

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., 2017,53, 7211-7221
  •   Request permissions

    Recent advances in the computational chemistry of soft porous crystals

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

Search articles by author

Spotlight

Advertisements