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    • Diffusion of Small Molecules in Metal Organic Framework Materials 

      Canepa, Pieremanuele; Nijem, Nour; Chabal, Yves J.; Thonhauser, T.
      Ab initio simulations are combined with in situ infrared spectroscopy to unveil the molecular transport of H-2, CO2, and H2O in the metal organic framework MOF-74-Mg. Our study uncovers-at the atomistic level-the major ...