Issue 77, 2018

Computational structure determination of novel metal–organic frameworks

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

Supplementary files

Article information

Article type
Communication
Submitted
06 Jul 2018
Accepted
31 Jul 2018
First published
31 Jul 2018

Chem. Commun., 2018,54, 10812-10815

Computational structure determination of novel metal–organic frameworks

M. Wahiduzzaman, S. Wang, B. J. Sikora, C. Serre and G. Maurin, Chem. Commun., 2018, 54, 10812 DOI: 10.1039/C8CC05455J

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