Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks

Rocio Mercado, Bess Vlaisavljevich, Li Chiang Lin, Kyuho Lee, Yongjin Lee, Jarad A. Mason, Dianne J. Xiao, Miguel I. Gonzalez, Matthew T. Kapelewski, Jeffrey B. Neaton, Berend Smit

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