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Hrobárik, Peter, Malkina, Olga L., Malkin, Vladimir G., Kaupp, Martin (2009) Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions. Chemical Physics, 356. 229-235 doi:10.1016/j.chemphys.2008.10.028

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Reference TypeJournal (article/letter/editorial)
TitleRelativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions
JournalChemical Physics
AuthorsHrobárik, PeterAuthor
Malkina, Olga L.Author
Malkin, Vladimir G.Author
Kaupp, MartinAuthor
Year2009 (February)Volume356
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2008.10.028Search in ResearchGate
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Mindat Ref. ID5961892Long-form Identifiermindat:1:5:5961892:6
GUID0
Full ReferenceHrobárik, Peter, Malkina, Olga L., Malkin, Vladimir G., Kaupp, Martin (2009) Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions. Chemical Physics, 356. 229-235 doi:10.1016/j.chemphys.2008.10.028
Plain TextHrobárik, Peter, Malkina, Olga L., Malkin, Vladimir G., Kaupp, Martin (2009) Relativistic two-component calculations of electronic g-tensor for oxo-molybdenum(V) and oxo-tungsten(V) complexes: The important role of higher-order spin-orbit contributions. Chemical Physics, 356. 229-235 doi:10.1016/j.chemphys.2008.10.028
In(n.d.) Chemical Physics Vol. 356. Elsevier BV

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Malkin, Irina, Malkina, Olga L., Malkin, Vladimir G., Kaupp, Martin (2005) Relativistic two-component calculations of electronic g-tensors that include spin polarization. The Journal of Chemical Physics, 123 (24). 244103pp. doi:10.1063/1.2135290
Hrobárik, Peter, Reviakine, Roman, Arbuznikov, Alexei V., Malkina, Olga L., Malkin, Vladimir G., Köhler, Frank H., Kaupp, Martin (2007) Density functional calculations of NMR shielding tensors for paramagnetic systems with arbitrary spin multiplicity: Validation on 3d metallocenes. The Journal of Chemical Physics, 126 (2). 24107pp. doi:10.1063/1.2423003
Komorovský, Stanislav, Repiský, Michal, Malkina, Olga L., Malkin, Vladimir G., Malkin, Irina, Kaupp, Martin (2006) Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor. The Journal of Chemical Physics, 124 (8). 84108pp. doi:10.1063/1.2173995
Repiský, Michal, Komorovský, Stanislav, Malkina, Olga L., Malkin, Vladimir G. (2009) Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin–spin coupling tensors in the matrix Dirac–Kohn–Sham framework. Chemical Physics, 356. 236-242 doi:10.1016/j.chemphys.2008.10.037
Malkin, Irina, Malkina, Olga L., Malkin, Vladimir G., Kaupp, Martin (2004) Scalar relativistic calculations of hyperfine coupling tensors using the Douglas–Kroll–Hess method. Chemical Physics Letters, 396. 268-276 doi:10.1016/j.cplett.2004.08.037
Cherry, Peter J., Komorovsky, Stanislav, Malkin, Vladimir G., Malkina, Olga L. (2017) Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks. Molecular Physics, 115. 75-89 doi:10.1080/00268976.2016.1191688
Vaara, Juha, Malkina, Olga L., Stoll, Hermann, Malkin, Vladimir G., Kaupp, Martin (2001) Study of relativistic effects on nuclear shieldings using density-functional theory and spin–orbit pseudopotentials. The Journal of Chemical Physics, 114 (1). 61pp. doi:10.1063/1.1330208
Kaupp, Martin, Malkin, Vladimir G., Malkina, Olga L., Salahub, Dennis R. (1995) Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio ECP/DFT Study. Journal Of The American Chemical Society, 117 (6) 1851-1852 doi:10.1021/ja00111a032
Repiský, Michal, Komorovský, Stanislav, Malkin, Elena, Malkina, Olga L., Malkin, Vladimir G. (2010) Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework. Chemical Physics Letters, 488. 94-97 doi:10.1016/j.cplett.2010.01.077
Kaupp, Martin, Malkina, Olga L., Malkin, Vladimir G. (1997) The calculation of 17O chemical shielding in transition metal oxo complexes. I. Comparison of DFT and ab initio approaches, and mechanisms of relativity-induced shielding. The Journal of Chemical Physics, 106 (22). 9201-9212 doi:10.1063/1.474053
Malkina, Olga L., Vaara, Juha, Schimmelpfennig, Bernd, Munzarová, Markéta, Malkin, Vladimir G., Kaupp, Martin (2000) Density Functional Calculations of Electronicg-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators. Journal Of The American Chemical Society, 122 (38) 9206-9218 doi:10.1021/ja000984s
 
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