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Computational structure determination of novel metal–organic frameworks

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Abstract

A structure prediction tool has been developed to guide the discovery of MOF materials. This computational strategy has been trained over a series of existing MOFs and further successfully applied in tandem with an experimental effort to produce novel Zr MOFs based on naturally occurring carboxylic acids.

Graphical abstract: Computational structure determination of novel metal–organic frameworks

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Publication details

The article was received on 06 Jul 2018, accepted on 31 Jul 2018 and first published on 31 Jul 2018


Article type: Communication
DOI: 10.1039/C8CC05455J
Citation: Chem. Commun., 2018, Advance Article
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    Computational structure determination of novel metal–organic frameworks

    M. Wahiduzzaman, S. Wang, B. J. Sikora, C. Serre and G. Maurin, Chem. Commun., 2018, Advance Article , DOI: 10.1039/C8CC05455J

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