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Seth, Michael, Ziegler, Tom (2012) Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S>1/2 molecules. Chemical Physics, 395. 63-74 doi:10.1016/j.chemphys.2011.06.016

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Reference TypeJournal (article/letter/editorial)
TitleApplication of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S>1/2 molecules
JournalChemical Physics
AuthorsSeth, MichaelAuthor
Ziegler, TomAuthor
Year2012 (February)Volume395
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2011.06.016Search in ResearchGate
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Mindat Ref. ID5962846Long-form Identifiermindat:1:5:5962846:4
GUID0
Full ReferenceSeth, Michael, Ziegler, Tom (2012) Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S>1/2 molecules. Chemical Physics, 395. 63-74 doi:10.1016/j.chemphys.2011.06.016
Plain TextSeth, Michael, Ziegler, Tom (2012) Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S>1/2 molecules. Chemical Physics, 395. 63-74 doi:10.1016/j.chemphys.2011.06.016
In(n.d.) Chemical Physics Vol. 395. Elsevier BV

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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
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
Seth, Michael, Ziegler, Tom (2007) Formulation of magnetically perturbed time-dependent density functional theory. The Journal of Chemical Physics, 127 (13). 134108pp. doi:10.1063/1.2772849
Seth, Michael, Ziegler, Tom (2010) Calculation of Magnetic Circular Dichroism Spectra With Time-Dependent Density Functional Theory. In Advances in Inorganic Chemistry. Elsevier. p.41-109. doi:10.1016/s0898-8838(10)62002-8
Rudolph, Mark, Ziegler, Tom, Autschbach, Jochen (2011) Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes. Chemical Physics, 391. 92-100 doi:10.1016/j.chemphys.2011.03.022
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
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
Hernandez-Marin, Elizabeth, Seth, Michael, Ziegler, Tom (2010) Density Functional Theory Study of the Magnetic Circular Dichroism Spectra of Molybdenyl Complexes. Inorganic Chemistry, 49 (13) 6066-6076 doi:10.1021/ic100624q
Seth, Michael, Ziegler, Tom (2006) Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms. The Journal of Chemical Physics, 124 (14). 144105pp. doi:10.1063/1.2187004
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
 
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