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Importance of Lattice Constants in QM/MM Calculations on Metal–Organic Frameworks

Electronic Structure - Modeling Properties Reticular Frameworks

Publication Details

  • Authors: B. Yang, X.-P. Wu, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 392
  • Year: 2021
  • Journal: J. Phys. Chem. B
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Full Citation

B. Yang, X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Importance of Lattice Constants in QM/MM Calculations on Metal–Organic Frameworks, J. Phys. Chem. B, 2021, 125, 5786–5793. DOI: 10.1021/acs.jpcb.1c02328