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Komorovský, Stanislav, Repiský, Michal, Malkina, Olga L., Malkin, Vladimir G., Malkin Ondík, Irina, Kaupp, Martin (2008) A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham equation. The Journal of Chemical Physics, 128 (10). 104101pp. doi:10.1063/1.2837472

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Reference TypeJournal (article/letter/editorial)
TitleA fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham equation
JournalThe Journal of Chemical Physics
AuthorsKomorovský, StanislavAuthor
Repiský, MichalAuthor
Malkina, Olga L.Author
Malkin, Vladimir G.Author
Malkin Ondík, IrinaAuthor
Kaupp, MartinAuthor
Year2008 (March 14)Volume128
Issue10
PublisherAIP Publishing
DOIdoi:10.1063/1.2837472Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID2317961Long-form Identifiermindat:1:5:2317961:3
GUID0
Full ReferenceKomorovský, Stanislav, Repiský, Michal, Malkina, Olga L., Malkin, Vladimir G., Malkin Ondík, Irina, Kaupp, Martin (2008) A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham equation. The Journal of Chemical Physics, 128 (10). 104101pp. doi:10.1063/1.2837472
Plain TextKomorovský, Stanislav, Repiský, Michal, Malkina, Olga L., Malkin, Vladimir G., Malkin Ondík, Irina, Kaupp, Martin (2008) A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham equation. The Journal of Chemical Physics, 128 (10). 104101pp. doi:10.1063/1.2837472
In(2008, March) The Journal of Chemical Physics Vol. 128 (10) AIP Publishing

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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
Komorovský, Stanislav, Repiský, Michal, Malkina, Olga L., Malkin, Vladimir G. (2010) Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals. The Journal of Chemical Physics, 132 (15). 154101pp. doi:10.1063/1.3359849
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
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
Malkin, Elena, Repiský, Michal, Komorovský, Stanislav, Mach, Pavel, Malkina, Olga L., Malkin, Vladimir G. (2011) Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure. The Journal of Chemical Physics, 134 (4). 44111pp. doi:10.1063/1.3526263
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
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
Repisky, Michal, Komorovsky, Stanislav, Kadek, Marius, Konecny, Lukas, Ekström, Ulf, Malkin, Elena, Kaupp, Martin, Ruud, Kenneth, Malkina, Olga L., Malkin, Vladimir G. (2020) ReSpect: Relativistic spectroscopy DFT program package. The Journal of Chemical Physics, 152 (18) 184101pp. doi:10.1063/5.0005094
Komorovsky, Stanislav, Repisky, Michal, Ruud, Kenneth, Malkina, Olga L., Malkin, Vladimir G. (2013) Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems. The Journal of Physical Chemistry A, 117 (51). 14209-14219 doi:10.1021/jp408389h
Malkina, Olga L., Křístková, Anežka, Malkin, Elena, Komorovský, Stanislav, Malkin, Vladimir G. (2011) Illumination of the effect of the overlap of lone-pairs on indirect nuclear spin–spin coupling constants. Physical Chemistry Chemical Physics, 13 (35). 16015pp. doi:10.1039/c1cp21422e
Malkina, Olga L., Komorovský, Stanislav, Visscher, Lucas, Malkin, Vladimir G. (2011) Note: Counterintuitive gauge-dependence of nuclear magnetic resonance shieldings for rare-gas dimers: Does a natural gauge-origin for spherical atoms exist?. The Journal of Chemical Physics, 134 (8). 86101pp. doi:10.1063/1.3553559
 
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