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Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal−Organic Frameworks

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by M‑mof- (m Mn , Emmanuel Haldoupis , Joshua Borycz , Huiliang Shi , Konstantinos D. Vogiatzis , Peng Bai , Wendy L. Queen , Laura Gagliardi , J. Ilja Siepmann