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Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory
Názov Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory Súbež.n. Výpočty NMR konštánt nezávislých od kalibračného počiatku v relativistickej štvorkomponentnej teórii Aut.údaje Miroslav Iliaš, Trond Saue, Thomas Enevoldsen, Hans Jorgen Aa. Jensen Autor Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
Spoluautori Saue Trond (20%)
Enevoldsen Thomas (15%)
Jensen Hans Jorgen Aagaard (15%)
Zdroj.dok. The Journal of Chemical Physics. Vol. 131, no. 12 (2009), pp. 124119-124119-13. - New York : American Institute of Physics, 2009 Kľúč.slová gauge origin independent calculations nuclear magnetic shielding relativistic four-component theory Jazyk dok. angličtina Krajina Spojené štáty Anotácia 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 Kategória publikačnej činnosti ADC Číslo archívnej kópie 23198 Kategória ohlasu 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.
ANTUSEK, Andrej - KEDZIERA, Dariusz - KACZMAREK-KEDZIERA, Anna - JASZUNSKI, Michal. Coupled cluster study of NMR shielding of alkali metal ions in water complexes and magnetic moments of alkali metal nuclei. In Chemical physics letters. ISSN 0009-2614, 2012, vol. 532, pp. 1-8.
HELGAKER, Trygve - CORIANI, Sonia - JORGENSEN, Poul et al. Recent advances in wave function-based methods of molecular-property calculations. In Chemical reviews. ISSN 0009-2665, 2012, vol. 112, no. 1, pp. 543-631.
XIAO, Yunlong - SUN, Qiming - LIU, Wenjian. Fully relativistic theories and methods for NMR parameters. In Theoretical chemistry accounts. ISSN 1432-881X, 2012, vol. 131, no. 1, article no. 1080.
ARCISAUSKAITE, Vaida - KNECHT, Stefan - SAUER, Stephan P.A. - HEMMINGSEN, Lars. Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in Hg-199 compounds. In Physical chemistry chemical physics. ISSN 1463-9076, 2012, vol. 14, no. 8, pp. 2651-2657.
JANKOWSKA, Joanna - SADLEJ, Joanna. Spectroscopic parameters in noble gas molecule : HXeF and its complex with HF. In Chemical physics letters. ISSN 0009-2614, 2011, vol. 517, no. 4-6, pp. 155-161.
LANTTO, Perttu - JACKOWSKI, Karol - MAKULSKI, Wlodzimierz et al. NMR shielding constants in PH3, absolute shielding scale, and the nuclear magnetic noment of P-31. In Journal of physical chemistry A. ISSN 1089-5639, 2011, vol. 115, no. 38, pp. 10617-10623.
RAMIREZ-TAGLE, Rodrigo - ALVARADO-SOTO, Leonor - ARRATIA-PEREZ, Ramiro et al. Probing the aromaticity of the [(HtAc)(3)(mu(2)-H)(6)], [(HtTh)(3)(mu(2)-H)(6)],(+), and [(HtPa)(3)(mu(2)-H)(6)] clusters. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 10, article no. 104506.
ANTUSEK, Andrej - JASZUNSKI, Michal - OLEJNICZAK, Malgorzata. Ab initio study of NMR shielding constants and spin-rotation constants in N, P and As diatomic molecules. In Computational and theoretical chemistry. ISSN 2210-271X, 2011, vol. 970, no. 1-3, pp. 54-60.
ARCISAUSKAITE, Vaida - MELO, Juan I. - HEMMINGSEN, Lars - SAUER, Stephan P. A. Nuclear magnetic resonance shielding constants and chemical shifts in linear Hg-199 compounds : a comparison of three relativistic computational methods. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 135, no. 4, article no. 044306.
GOMEZ, Sergio S. - AUCAR, Gustavo A. Relativistic effects on the nuclear magnetic resonance shielding of FX (X = F, Cl, Br, I, and At) molecular systems. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 20, article no. 204314.
JAMESON, Cynthia J. - DE DIOS, Angel C. - KAMIENSKATRELA, K. Theoretical and physical aspects of nuclear shielding. In Nuclear magnetic resonance. Cambridge : Royal societey of chemistry, 2011. ISBN 978-1-84973-279-6, pp. 37-54.
CUKRAS, Janusz - SADLEJ, Joanna. Theoretical predictions of the spectroscopic parameters in noble-gas molecules : HXeOH and its complex with water. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 34, pp. 15455-15467.
FLIEGL, Heike - TAUBERT, Stefan - LEHTONEN, Olli - SUNDHOLM, Dage. The gauge including magnetically induced current method. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 46, pp. 20500-20518.
ROUKALA, Juho - MALDONADO, Alejandro F. - VAARA, Juha et al. Relativistic effects on group-12 metal nuclear shieldings. In Physical chemistry chemical physics. ISSN 1463-9076, 2011, vol. 13, no. 47, pp. 21016-21025.
CERESOLI, D. - MARZARI, N. - LOPEZ, M. G. - THONHAUSER, T. Ab initio converse NMR approach for pseudopotentials. In Physical review B. ISSN 1098-0121, 2010, vol. 81, no. 18, article no. 184424.
KOMOROVSKY, Stanislav - REPISKY, Michal - MALKINA, Olga L. - MALKIN, Vladimir G. Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals. In Journal of chemical physics. ISSN 0021-9606, 2010, vol. 132, no. 15, article no. 154101.
CHENG, Lan - XIAO, Yunlong - LIU, Wenjian. Four-component relativistic theory for nuclear magnetic shielding : magnetically balanced gauge-including atomic orbitals. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 131, no. 24, article no. 244113.
CHENG, Lan - GAUSS, Juergen - STANTON, John F. Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 5, article no. 054105.
JASZUNSKI, Michal - OLEJNICZAK, Malgorzata. NMR shielding constants in SeH2 and TeH2. In Molecular physics. ISSN 0026-8976, 2013, vol. 111, no. 9-11, pp. 1355-1363.
YOSHIZAWA, Terutaka - HADA, Masahiko. Gauge-origin dependence of NMR shielding constants in the Douglas-Kroll-Hess method. In Chemical physics letters. ISSN 0009-2614, 2015, vol. 618, pp. 132-141.
AUCAR, Gustavo A. Toward a QFT-based theory of atomic and molecular properties. In Physical chemisty chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 10, pp. 4420-4438.
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.
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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