Computational studies have been used to accurately model the properties of a metal–organic framework. The material, subsequently synthesized, lived up to the predicted high surface area and sorption ability.
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Shimizu, G. Model, make, measure. Nature Chem 2, 909–911 (2010). https://doi.org/10.1038/nchem.883
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DOI: https://doi.org/10.1038/nchem.883
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