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Journal Abstract Search

1067 related items for PubMed ID: 17100447

  • 1. Calculations of nuclear quadrupole coupling in noble gas-noble metal fluorides: interplay of relativistic and electron correlation effects.
    Lantto P, Vaara J.
    J Chem Phys; 2006 Nov 07; 125(17):174315. PubMed ID: 17100447
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  • 2. Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer.
    Hanni M, Lantto P, Ilias M, Jensen HJ, Vaara J.
    J Chem Phys; 2007 Oct 28; 127(16):164313. PubMed ID: 17979344
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  • 7. Relativistic corrections to electrical first-order properties using direct perturbation theory.
    Stopkowicz S, Gauss J.
    J Chem Phys; 2008 Oct 28; 129(16):164119. PubMed ID: 19045259
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  • 9. (129)Xe chemical shift by the perturbational relativistic method: xenon fluorides.
    Lantto P, Vaara J.
    J Chem Phys; 2007 Aug 28; 127(8):084312. PubMed ID: 17764253
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  • 10. The quadrupole moment of the 3/2+ nuclear ground state of 197Au from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state.
    Schwerdtfeger P, Bast R, Gerry MC, Jacob CR, Jansen M, Kellö V, Mudring AV, Sadlej AJ, Saue T, Söhnel T, Wagner FE.
    J Chem Phys; 2005 Mar 22; 122(12):124317. PubMed ID: 15836388
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  • 12. Electric field effects on the shielding constants of noble gases: a four-component relativistic Hartree-Fock study.
    Pecul M, Saue T, Ruud K, Rizzo A.
    J Chem Phys; 2004 Aug 15; 121(7):3051-7. PubMed ID: 15291614
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  • 14. The chemical bond between Au(I) and the noble gases. Comparative study of NgAuF and NgAu+ (Ng = Ar, Kr, Xe) by density functional and coupled cluster methods.
    Belpassi L, Infante I, Tarantelli F, Visscher L.
    J Am Chem Soc; 2008 Jan 23; 130(3):1048-60. PubMed ID: 18161976
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  • 15. Calculation of binary magnetic properties and potential energy curve in xenon dimer: second virial coefficient of (129)Xe nuclear shielding.
    Hanni M, Lantto P, Runeberg N, Jokisaari J, Vaara J.
    J Chem Phys; 2004 Sep 22; 121(12):5908-19. PubMed ID: 15367019
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  • 18. Relativistic and electron-correlation effects on magnetizabilities investigated by the Douglas-Kroll-Hess method and the second-order Møller-Plesset perturbation theory.
    Yoshizawa T, Hada M.
    J Comput Chem; 2009 Nov 30; 30(15):2550-66. PubMed ID: 19373837
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  • 19. Perturbative treatment of scalar-relativistic effects in coupled-cluster calculations of equilibrium geometries and harmonic vibrational frequencies using analytic second-derivative techniques.
    Michauk C, Gauss J.
    J Chem Phys; 2007 Jul 28; 127(4):044106. PubMed ID: 17672680
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