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Fan, Jing, Seth, Michael, Autschbach, Jochen, Ziegler, Tom (2008) Circular Dichroism of Trigonal Dihedral Chromium(III) Complexes: A Theoretical Study based on Open-Shell Time-Dependent Density Functional Theory. Inorganic Chemistry, 47 (24) 11656-11668 doi:10.1021/ic801229c

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Reference TypeJournal (article/letter/editorial)
TitleCircular Dichroism of Trigonal Dihedral Chromium(III) Complexes: A Theoretical Study based on Open-Shell Time-Dependent Density Functional Theory
JournalInorganic Chemistry
AuthorsFan, JingAuthor
Seth, MichaelAuthor
Autschbach, JochenAuthor
Ziegler, TomAuthor
Year2008 (December 15)Volume47
Issue24
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ic801229cSearch in ResearchGate
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Mindat Ref. ID1543786Long-form Identifiermindat:1:5:1543786:8
GUID0
Full ReferenceFan, Jing, Seth, Michael, Autschbach, Jochen, Ziegler, Tom (2008) Circular Dichroism of Trigonal Dihedral Chromium(III) Complexes: A Theoretical Study based on Open-Shell Time-Dependent Density Functional Theory. Inorganic Chemistry, 47 (24) 11656-11668 doi:10.1021/ic801229c
Plain TextFan, Jing, Seth, Michael, Autschbach, Jochen, Ziegler, Tom (2008) Circular Dichroism of Trigonal Dihedral Chromium(III) Complexes: A Theoretical Study based on Open-Shell Time-Dependent Density Functional Theory. Inorganic Chemistry, 47 (24) 11656-11668 doi:10.1021/ic801229c
In(2008, December) Inorganic Chemistry Vol. 47 (24) American Chemical Society (ACS)

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Fan, Jing, Ziegler, Tom (2008) On the Origin of Circular Dichroism in Trigonal Dihedral Cobalt (III) Complexes of Unsaturated Bidentate Ligands. Inorganic Chemistry, 47 (11) 4762-4773 doi:10.1021/ic800072k
Seth, Michael, Ziegler, Tom, Autschbach, Jochen (2008) Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling. The Journal of Chemical Physics, 129 (10). 104105pp. doi:10.1063/1.2976568
Fan, Jing, Autschbach, Jochen, Ziegler, Tom (2010) Electronic Structure and Circular Dichroism of Tris(bipyridyl) Metal Complexes within Density Functional Theory. Inorganic Chemistry, 49 (4) 1355-1362 doi:10.1021/ic9011586
Peralta, G. A., Seth, Michael, Zhekova, Hristina, Ziegler, Tom (2008) Magnetic Circular Dichroism of Phthalocyanine (M = Mg, Zn) and Tetraazaporphyrin (M = Mg, Zn, Ni) Metal Complexes. A Computational Study Based on Time-Dependent Density Functional Theory. Inorganic Chemistry, 47 (10) 4185-4198 doi:10.1021/ic7022117
Hernandez-Marin, Elizabeth, Seth, Michael, Ziegler, Tom (2009) A Theoretical Study of the Magnetic Circular Dichroism Spectrum for Sulfite Oxidase Based on Time-Dependent Density Functional Theory. Inorganic Chemistry, 48 (7) 2880-2886 doi:10.1021/ic801875u
Seth, Michael, Krykunov, Mykhaylo, Ziegler, Tom, Autschbach, Jochen (2008) Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms. The Journal of Chemical Physics, 128 (23). 234102pp. doi:10.1063/1.2933550
Seth, Michael, Krykunov, Mykhaylo, Ziegler, Tom, Autschbach, Jochen, Banerjee, Arup (2008) Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B terms. The Journal of Chemical Physics, 128 (14). 144105pp. doi:10.1063/1.2901967
Peralta, G. A., Seth, Michael, Ziegler, Tom (2007) Magnetic Circular Dichroism of Porphyrins Containing M = Ca, Ni, and Zn. A Computational Study Based on Time-Dependent Density Functional Theory. Inorganic Chemistry, 46 (22) 9111-9125 doi:10.1021/ic7008545
Krykunov, Mykhaylo, Seth, Michael, Ziegler, Tom, Autschbach, Jochen (2007) Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory. The Journal of Chemical Physics, 127 (24). 244102pp. doi:10.1063/1.2806990
Ziegler, Tom, Seth, Michael, Krykunov, Mykhaylo, Autschbach, Jochen (2008) A revised electronic Hessian for approximate time-dependent density functional theory. The Journal of Chemical Physics, 129 (18). 184114pp. doi:10.1063/1.3009622
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
 
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