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    TitleGauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory
    Par.titleVýpočty NMR konštánt nezávislých od kalibračného počiatku v relativistickej štvorkomponentnej teórii
    Author infoMiroslav 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  
    LanguageEnglish
    CountryUnited States of America
    AnnotationThe 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 Copy23198
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    Catal.org.BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici
    Databasexpca - PUBLIKAČNÁ ČINNOSŤ
    ReferencesPERIODIKÁ-Súborný záznam periodika
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