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Nemykin, Victor N., Nevonen, Dustin E., Ferch, Laura S., Shepit, Michael, Herbert, David E., van Lierop, Johan (2021) 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. Inorganic Chemistry, 60 (6) 3690-3706 doi:10.1021/acs.inorgchem.0c03373

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Reference TypeJournal (article/letter/editorial)
TitleAccurate 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
JournalInorganic Chemistry
AuthorsNemykin, Victor N.Author
Nevonen, Dustin E.Author
Ferch, Laura S.Author
Shepit, MichaelAuthor
Herbert, David E.Author
van Lierop, JohanAuthor
Year2021 (March 15)Volume60
Issue6
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.inorgchem.0c03373Search in ResearchGate
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Mindat Ref. ID13426496Long-form Identifiermindat:1:5:13426496:9
GUID0
Full ReferenceNemykin, Victor N., Nevonen, Dustin E., Ferch, Laura S., Shepit, Michael, Herbert, David E., van Lierop, Johan (2021) 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. Inorganic Chemistry, 60 (6) 3690-3706 doi:10.1021/acs.inorgchem.0c03373
Plain TextNemykin, Victor N., Nevonen, Dustin E., Ferch, Laura S., Shepit, Michael, Herbert, David E., van Lierop, Johan (2021) 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. Inorganic Chemistry, 60 (6) 3690-3706 doi:10.1021/acs.inorgchem.0c03373
In(2021, March) Inorganic Chemistry Vol. 60 (6) American Chemical Society (ACS)

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Nevonen, Dustin E., Ferch, Laura S., Chernii, Victor Y., Herbert, David E., van Lierop, Johan, Nemykin, Victor N. (2020) X-Ray structures, Mössbauer hyperfine parameters, and molecular orbital descriptions of the phthalocyaninato iron(II) azole complexes. Journal of Porphyrins and Phthalocyanines, 24 (5) 894-903 doi:10.1142/s1088424619502043
Nevonen, Dustin E., Ferch, Laura S., Schrage, Briana R., Nemykin, Victor N. (2022) Charge-Transfer Spectroscopy of Bisaxially Coordinated Iron(II) Phthalocyanines through the Prism of the Lever’s EL Parameters Scale, MCD Spectroscopy, and TDDFT Calculations. Inorganic Chemistry, 61 (21) 8250-8266 doi:10.1021/acs.inorgchem.2c00721
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