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Heit, Yonaton N., Sergentu, Dumitru-Claudiu, Autschbach, Jochen (2019) Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions. Physical Chemistry Chemical Physics, 21 (10). 5586-5597 doi:10.1039/c8cp07849a

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Reference TypeJournal (article/letter/editorial)
TitleMagnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions
JournalPhysical Chemistry Chemical Physics
AuthorsHeit, Yonaton N.Author
Sergentu, Dumitru-ClaudiuAuthor
Autschbach, JochenAuthor
Year2019Volume21
Issue10
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c8cp07849aSearch in ResearchGate
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Mindat Ref. ID4036013Long-form Identifiermindat:1:5:4036013:3
GUID0
Full ReferenceHeit, Yonaton N., Sergentu, Dumitru-Claudiu, Autschbach, Jochen (2019) Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions. Physical Chemistry Chemical Physics, 21 (10). 5586-5597 doi:10.1039/c8cp07849a
Plain TextHeit, Yonaton N., Sergentu, Dumitru-Claudiu, Autschbach, Jochen (2019) Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions. Physical Chemistry Chemical Physics, 21 (10). 5586-5597 doi:10.1039/c8cp07849a
In(2019) Physical Chemistry Chemical Physics Vol. 21 (10) Royal Society of Chemistry (RSC)

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Sergentu, Dumitru-Claudiu, Autschbach, Jochen (2022) X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory. Dalton Transactions, 51 (5) 1754-1764 doi:10.1039/d1dt04075h
Sergentu, Dumitru-Claudiu, Gendron, Frédéric, Autschbach, Jochen (2018) Similar ligand–metal bonding for transition metals and actinides? 5f1 U(C7H7)2−versus 3dn metallocenes. Chemical Science, 9. 6292-6306 doi:10.1039/c7sc05373h
Staun, Selena L., Sergentu, Dumitru-Claudiu, Wu, Guang, Autschbach, Jochen, Hayton, Trevor W. (2019) Use of 15N NMR spectroscopy to probe covalency in a thorium nitride. Chemical Science, 10. 6431-6436 doi:10.1039/c9sc01960j
Heit, Yonaton N., Gendron, Frédéric, Autschbach, Jochen (2018) Calculation of Dipole-Forbidden 5f Absorption Spectra of Uranium(V) Hexa-Halide Complexes. The Journal of Physical Chemistry Letters, 9 (4). 887-894 doi:10.1021/acs.jpclett.7b03441
Wolford, Nikki J., Sergentu, Dumitru‐Claudiu, Brennessel, William W., Autschbach, Jochen, Neidig, Michael L. (2019) Homoleptic Aryl Complexes of Uranium (IV). Angewandte Chemie, 131 (30). 10372-10376 doi:10.1002/ange.201905423
Sergentu, Dumitru-Claudiu, Duignan, Thomas J., Autschbach, Jochen (2018) Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes. The Journal of Physical Chemistry Letters, 9 (18). 5583-5591 doi:10.1021/acs.jpclett.8b02412
Wolford, Nikki J., Sergentu, Dumitru‐Claudiu, Brennessel, William W., Autschbach, Jochen, Neidig, Michael L. (2019) Homoleptic Aryl Complexes of Uranium (IV). Angewandte Chemie International Edition, 58 (30). 10266-10270 doi:10.1002/anie.201905423
Sergentu, Dumitru-Claudiu, Autschbach, Jochen (2022) Covalency in actinide(iv) hexachlorides in relation to the chlorine K-edge X-ray absorption structure. Chemical Science, 13 (11) 3194-3207 doi:10.1039/d1sc06454a
Autschbach, Jochen, Jorge, Francisco E., Ziegler, Tom (2003) Density Functional Calculations on Electronic Circular Dichroism Spectra of Chiral Transition Metal Complexes. Inorganic Chemistry, 42 (9) 2867-2877 doi:10.1021/ic020580w
Assefa, Mikiyas K., Sergentu, Dumitru-Claudiu, Seaman, Lani A., Wu, Guang, Autschbach, Jochen, Hayton, Trevor W. (2019) Synthesis, Characterization, and Electrochemistry of the Homoleptic f Element Ketimide Complexes [Li]2[M(N═CtBuPh)6] (M = Ce, Th) Inorganic Chemistry, 58 (19) 12654-12661 doi:10.1021/acs.inorgchem.9b01428
Smith, Patrick W.; Sergentu, Dumitru-Claudiu; Branson, Jacob A.; Russo, Dominic R.; Booth, Corwin H.; Autschbach, Jochen; Minasian, Stefan G. (2025) 4f-Orbital Occupancy in Tetravalent Cerium Halide Complexes from X-ray Spectroscopy and Theory. Inorganic Chemistry, 64 (36). doi:10.1021/acs.inorgchem.5c00570
 
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