Force fields have been generated that enable accurate simulations of interactions occurring between CO2 molecules and metal–organic frameworks featuring 'open' metal sites, which are promising for carbon capture applications.
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Getman, R. Force fields for carbon capture. Nature Chem 4, 777–778 (2012). https://doi.org/10.1038/nchem.1461
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DOI: https://doi.org/10.1038/nchem.1461