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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

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Reference TypeJournal (article/letter/editorial)
TitleApplication of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms
JournalThe Journal of Chemical Physics
AuthorsSeth, MichaelAuthor
Krykunov, MykhayloAuthor
Ziegler, TomAuthor
Autschbach, JochenAuthor
Year2008 (June 21)Volume128
Issue23
PublisherAIP Publishing
DOIdoi:10.1063/1.2933550Search in ResearchGate
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Mindat Ref. ID2320904Long-form Identifiermindat:1:5:2320904:8
GUID0
Full ReferenceSeth, 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
Plain TextSeth, 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
In(2008, June) The Journal of Chemical Physics Vol. 128 (23) AIP Publishing

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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, 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
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
Krykunov, Mykhaylo, Banerjee, Arup, Ziegler, Tom, Autschbach, Jochen (2005) Calculation of Verdet constants with time-dependent density functional theory: Implementation and results for small molecules. The Journal of Chemical Physics, 122 (7). 74105pp. doi:10.1063/1.1850919
Ziegler, Tom, Seth, Michael, Krykunov, Mykhaylo, Autschbach, Jochen, Wang, Fan (2009) On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments. The Journal of Chemical Physics, 130 (15). 154102pp. doi:10.1063/1.3114988
Seth, Michael, Ziegler, Tom, Banerjee, Arup, Autschbach, Jochen, van Gisbergen, Stan J. A., Baerends, Evert J. (2004) Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation. The Journal of Chemical Physics, 120 (23). 10942-10954 doi:10.1063/1.1747828
Krykunov, Mykhaylo, Autschbach, Jochen (2007) Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory. The Journal of Chemical Physics, 126 (2). 24101pp. doi:10.1063/1.2423007
Krykunov, Mykhaylo, Autschbach, Jochen (2005) Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory. The Journal of Chemical Physics, 123 (11). 114103pp. doi:10.1063/1.2032428
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
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
 
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