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Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods

Electronic Structure - Methods Quantum Computing

Publication Details

  • Authors: Q. Wang, V. Agarawal, M. R. Hermes, M. Motta, J. E. Rice, G. O. Jones, and L. Gagliardi
  • Publication Number: 480
  • Year: 2024
  • Journal: J. Chem. Phys.

Full Citation

Q. Wang, V. Agarawal, M. R. Hermes, M. Motta, J. E. Rice, G. O. Jones, and L. Gagliardi, Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods, J. Chem. Phys., 2024, 161, 014106. DOI: 10.1063/5.0215697