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Issue 44, 2014
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Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations

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Abstract

Based on first principles calculations, we predict and characterize the flexibility of two aluminium-based Metal–Organic Frameworks (MOFs), CAU-13 and NOTT-300. Both materials have a wine rack topology similar to that of MIL-53(Al), the archetypal breathing MOF, yet their flexibility has not been demonstrated so far.

Graphical abstract: Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations

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Publication details

The article was received on 27 Jan 2014, accepted on 04 Apr 2014 and first published on 07 Apr 2014


Article type: Communication
DOI: 10.1039/C4CC00734D
Citation: Chem. Commun., 2014,50, 5867-5870
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    Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations

    A. U. Ortiz, A. Boutin and F. Coudert, Chem. Commun., 2014, 50, 5867
    DOI: 10.1039/C4CC00734D

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