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Page 1
Density Functional Theory Investigation of Fulvene-Derivatized Fullerenes as Candidates for Organic Solar Cells.
J Phys Chem A. 2020 Dec 10;124(49):10324-10329. doi: 10.1021/acs.jpca.0c06469. Epub 2020 Nov 23.
J Phys Chem A. 2020.
PMID: 33228357
Theoretical Prediction and Explanation of Reaction Site Selectivity in the Addition of a Phenoxy Group to Perfluoropyrimidine, Perfluoropyridazine, and Perfluoropyrazine.
Fuhrer TJ, Houck M, Chapman RM, Iacono ST.
Fuhrer TJ, et al.
Molecules. 2021 Dec 16;26(24):7637. doi: 10.3390/molecules26247637.
Molecules. 2021.
PMID: 34946720
Free PMC article.
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Theoretical Explanation of Reaction Site Selectivity in the Addition of a Phenoxy Group to Perfluoropyridine.
Fuhrer TJ, Houck M, Corley CA, Iacono ST.
Fuhrer TJ, et al.
J Phys Chem A. 2019 Nov 7;123(44):9450-9455. doi: 10.1021/acs.jpca.9b06413. Epub 2019 Sep 30.
J Phys Chem A. 2019.
PMID: 31532671
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Fluoromaticity: The Molecular Orbital Contributions of Fluorine Substituents to the π-Systems of Aromatic Rings.
Fuhrer TJ, Houck M, Iacono ST.
Fuhrer TJ, et al.
ACS Omega. 2021 Nov 23;6(48):32607-32617. doi: 10.1021/acsomega.1c04175. eCollection 2021 Dec 7.
ACS Omega. 2021.
PMID: 34901609
Free PMC article.
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Isolated pentagon rule violating endohedral metallofullerenes explained using the Hückel rule: a statistical mechanical study of the C84 Isomeric Set.
Fuhrer TJ, Lambert AM.
Fuhrer TJ, et al.
J Comput Chem. 2015 Jan 30;36(3):146-50. doi: 10.1002/jcc.23774. Epub 2014 Nov 3.
J Comput Chem. 2015.
PMID: 25367443
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