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Accurate Prediction of Mössbauer Hyperfine Parameters in Bis-Axially Coordinated Iron(II) Phthalocyanines Using Density Functional Theory Calculations: A Story of a Single Orbital Revealed by Natural Bond Orbital Analysis.
Nemykin VN, Nevonen DE, Ferch LS, Shepit M, Herbert DE, van Lierop J. Nemykin VN, et al. Among authors: ferch ls. Inorg Chem. 2021 Mar 15;60(6):3690-3706. doi: 10.1021/acs.inorgchem.0c03373. Epub 2021 Mar 2. Inorg Chem. 2021. PMID: 33651595