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Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks

Catalysis Electronic Structure - Methods Reticular Frameworks

Publication Details

  • Authors: L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit
  • Publication Number: 176
  • Year: 2014
  • Journal: J. Chem. Theory Comput.
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Full Citation

L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit, Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks, J. Chem. Theory Comput., 2014, 10, 1477–1488. DOI: 10.1021/ct500094w