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Title Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory Par.title Výpočty NMR konštánt nezávislých od kalibračného počiatku v relativistickej štvorkomponentnej teórii Author info Miroslav Iliaš, Trond Saue, Thomas Enevoldsen, Hans Jorgen Aa. Jensen Author Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
Co-authors Saue Trond (20%)
Enevoldsen Thomas (15%)
Jensen Hans Jorgen Aagaard (15%)
Source document The Journal of Chemical Physics. Vol. 131, no. 12 (2009), pp. 124119-124119-13. - New York : American Institute of Physics, 2009 Keywords gauge origin independent calculations nuclear magnetic shielding relativistic four-component theory Language English Country United States of America Annotation The use of perturbation-dependent London atomic orbitals, also called gauge including atomic orbitals, has proven efficient for calculations of NMR shielding constants and other magnetic properties in the nonrelativistic framework. In this paper, the theory of London atomic orbitals for NMR shieldings is extended to the four-component relativistic framework and our implementation is described Public work category ADC No. of Archival Copy 23198 Repercussion category MELO, Juan I. - MALDONADO, Alejandro F. - AUCAR, Gustavo A. Relativistic effects on nuclear magnetic shieldings of CHnX4-n and CHXYZ (X, Y, Z = H, F, Cl, Br, I). In Journal of chemical physics. ISSN 0021-9606, 2012, vol. 137, no. 21, article no. 214319.
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RAMIREZ-TAGLE, Rodrigo - ALVARADO-SOTO, Leonor - VILLAVICENCIO-WASTAVINO, Andres - ALVAREZ-THON, Luis. Relativistic effects on the aromaticity of the halogenated benzenes : C6X6, X = H, F, Cl, Br, I, At. In Physical chemistry chemical physics. ISSN 1463-9076, 2016, vol. 18, no. 36, pp. 25751-25755.
JANKOWSKA, Marzena - KUPKA, Teobald - STOBINSKI, Leszek - FABER, Rasmus - LACERDA, Evanildo G. - SAUER, Stephan P. A. Spin-orbit ZORA and four-component dirac-coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers. In Journal of computational chemistry. ISSN 0192-8651, 2016, vol. 37, no. 4, pp. 395-403.
ANTUSEK, Andrej - JASZUNSKI, Michal. Accurate non-relativistic calculations of NMR shielding constants. In Gas phase NMR. ISSN 2044-253X, 2016, no. 6, pp. 186-217.
REPISKY, Michal - KOMOROVSKY, Stanislav - BAST, Radovan - RUUD, Kenneth. Relativistic calculations of nuclear magnetic resonance parameters. In Gas phase NMR. ISSN 2044-253X, 2016, no. 6, pp. 267-303.
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