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.
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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