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1068 related items for PubMed ID: 15268351

  • 1. Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory.
    Arbuznikov AV, Vaara J, Kaupp M.
    J Chem Phys; 2004 Feb 01; 120(5):2127-39. PubMed ID: 15268351
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  • 2. Density-functional calculations of relativistic spin-orbit effects on nuclear magnetic shielding in paramagnetic molecules.
    Pennanen TO, Vaara J.
    J Chem Phys; 2005 Nov 01; 123(17):174102. PubMed ID: 16375512
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  • 4. (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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  • 5. Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra.
    Sinnecker S, Slep LD, Bill E, Neese F.
    Inorg Chem; 2005 Apr 04; 44(7):2245-54. PubMed ID: 15792459
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  • 9. Calculation of zero-field splitting parameters: comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach.
    Reviakine R, Arbuznikov AV, Tremblay JC, Remenyi C, Malkina OL, Malkin VG, Kaupp M.
    J Chem Phys; 2006 Aug 07; 125(5):054110. PubMed ID: 16942206
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  • 12. Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study.
    Sinnecker S, Neese F.
    J Phys Chem A; 2006 Nov 09; 110(44):12267-75. PubMed ID: 17078624
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  • 13. Density functional study of EPR parameters and spin-density distribution of azurin and other blue copper proteins.
    Remenyi C, Reviakine R, Kaupp M.
    J Phys Chem B; 2007 Jul 19; 111(28):8290-304. PubMed ID: 17592871
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  • 14. Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections.
    Oprea CI, Rinkevicius Z, Vahtras O, Agren H, Ruud K.
    J Chem Phys; 2005 Jul 01; 123(1):014101. PubMed ID: 16035827
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  • 15. Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz.
    Klein K, Gauss J.
    J Chem Phys; 2008 Nov 21; 129(19):194106. PubMed ID: 19026044
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  • 17. High-order electron-correlation methods with scalar relativistic and spin-orbit corrections.
    Hirata S, Yanai T, Harrison RJ, Kamiya M, Fan PD.
    J Chem Phys; 2007 Jan 14; 126(2):024104. PubMed ID: 17228940
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  • 18. Relativistic heavy-atom effects on heavy-atom nuclear shieldings.
    Lantto P, Romero RH, Gómez SS, Aucar GA, Vaara J.
    J Chem Phys; 2006 Nov 14; 125(18):184113. PubMed ID: 17115744
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  • 19. DFT analysis of g and 13C hyperfine coupling tensors for model Ni(I)(CO)(n)L(m) (n = 1-4, L = H2O, OH-) complexes epitomizing surface nickel(I) carbonyls.
    Pietrzyk P, Podolska K, Sojka Z.
    J Phys Chem A; 2008 Nov 27; 112(47):12208-19. PubMed ID: 18986126
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  • 20. Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method with a finite-size nucleus model.
    Malkin E, Malkin I, Malkina OL, Malkin VG, Kaupp M.
    Phys Chem Chem Phys; 2006 Sep 21; 8(35):4079-85. PubMed ID: 17028696
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