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Magnetic Signatures of Hydroxyl- and Water-Terminated Neutral and Tetra-Anionic Mn12 -Acetate.
J Comput Chem. 2019 Oct 5;40(26):2301-2308. doi: 10.1002/jcc.26008. Epub 2019 Jul 3.
J Comput Chem. 2019.
PMID: 31268187
Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation.
Schwalbe S, Hahn T, Liebing S, Trepte K, Kortus J.
Schwalbe S, et al.
J Comput Chem. 2018 Nov 5;39(29):2463-2471. doi: 10.1002/jcc.25586. Epub 2018 Oct 11.
J Comput Chem. 2018.
PMID: 30306597
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