Browsing Department of Chemistry by Journals "Journal of Physical Chemistry A"
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Enabling Molecular-Level Computational Description of Redox and Proton-Coupled Electron Transfer Reactions of Samarium Diiodide
(Journal article; Peer reviewed, 2023)Samarium diiodide (SmI2, Kagan’s reagent) is a one-electron reductant with applications ranging from organic synthesis to nitrogen fixation. Highly inaccurate relative energies of redox and proton-coupled electron transfer ...