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Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

Classical Simulations Metal Organic Frameworks

Publication Details

  • Authors: E. Haldoupis , J. Borycz , H. Shi , K. D. Vogiatzis , P. Bai , W. L. Queen , L. Gagliardi , and J. I. Siepmann
  • Publication Number: 214
  • Year: 2015
  • Journal: J. Phys. Chem. C

Full Citation

E. Haldoupis , J. Borycz , H. Shi , K. D. Vogiatzis , P. Bai , W. L. Queen , L. Gagliardi , and J. I. Siepmann, Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu), J. Phys. Chem. C, 2015, 119, 16058–16071. DOI: 10.1021/acs.jpcc.5b03700