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Role of Electron Correlation Beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation

Electronic Structure - Methods Molecular Qubits and Magnets

Publication Details

  • Authors: S. Haldar, L. A. Mariano, A. Lunghi, and L. Gagliardi
  • Publication Number: 492
  • Year: 2025
  • Journal: J. Chem. Theory Comput.
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Full Citation

S. Haldar, L. A. Mariano, A. Lunghi, and L. Gagliardi, Role of Electron Correlation Beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation, J. Chem. Theory Comput., 2025, 21, 2829–2838. DOI: 10.1021/acs.jctc.4c01696