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From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes

Catalysis Electronic Structure - Modeling Properties Reticular Frameworks

Publication Details

  • Authors: J. J. Wardzala, Y. Kim, R. Khurana, M. Mandal, M. Delferro, C. Liu, and L. Gagliardi
  • Publication Number: 523
  • Year: 2026
  • Journal: J. Am. Chem. Soc.
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Full Citation

J. J. Wardzala, Y. Kim, R. Khurana, M. Mandal, M. Delferro, C. Liu, and L. Gagliardi, From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes, J. Am. Chem. Soc., 2026. DOI: 10.1021/jacs.6c05408