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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

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Reference TypeJournal (article/letter/editorial)
TitleTime-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes
JournalChemical Physics
AuthorsRudolph, MarkAuthor
Ziegler, TomAuthor
Autschbach, JochenAuthor
Year2011 (November)Volume391
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2011.03.022Search in ResearchGate
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Mindat Ref. ID5962748Long-form Identifiermindat:1:5:5962748:3
GUID0
Full ReferenceRudolph, 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
Plain TextRudolph, 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
In(n.d.) Chemical Physics Vol. 391. 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
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
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
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
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
Autschbach, Jochen, Ziegler, Tom, van Gisbergen, Stan J. A., Baerends, Evert Jan (2002) Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules. The Journal of Chemical Physics, 116 (16). 6930-6940 doi:10.1063/1.1436466
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
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
Rudolph, Mark, Autschbach, Jochen (2011) Performance of Conventional and Range-Separated Hybrid Density Functionals in Calculations of Electronic Circular Dichroism Spectra of Transition Metal Complexes. The Journal of Physical Chemistry A, 115 (51). 14677-14686 doi:10.1021/jp2093725
Autschbach, Jochen, Ziegler, Tom (2002) Calculating molecular electric and magnetic properties from time-dependent density functional response theory. The Journal of Chemical Physics, 116 (3). 891-896 doi:10.1063/1.1420401
 
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