Simulation determined the crystal energy landscape of a set of molecular crystals, predicting ultrahigh surface area solids with high methane storage. These were then synthesized, showing the potential of computational structure-property mapping.
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Beran, G. Designed and then realized. Nature Mater 16, 602–604 (2017). https://doi.org/10.1038/nmat4913
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DOI: https://doi.org/10.1038/nmat4913
