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Journal Abstract Search

573 related items for PubMed ID: 16942206

  • 21.
    ; . PubMed ID:
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  • 22. A density functional theory study of the zero-field splitting in high-spin nitrenes.
    Misochko EY, Korchagin DV, Bozhenko KV, Chapyshev SV, Aldoshin SM.
    J Chem Phys; 2010 Aug 14; 133(6):064101. PubMed ID: 20707555
    [Abstract] [Full Text] [Related]

  • 23. The effect of spin polarization on zero field splitting parameters in paramagnetic pi-electron molecules.
    van Gastel M.
    J Chem Phys; 2009 Sep 28; 131(12):124111. PubMed ID: 19791856
    [Abstract] [Full Text] [Related]

  • 24. Accurate and efficient treatment of two-electron contributions in quasirelativistic high-order Douglas-Kroll density-functional calculations.
    van Wüllen C, Michauk C.
    J Chem Phys; 2005 Nov 22; 123(20):204113. PubMed ID: 16351246
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  • 25.
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  • 26. Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: a relativistic time dependent density functional study.
    Stener M, Nardelli A, Fronzoni G.
    J Chem Phys; 2008 Apr 07; 128(13):134307. PubMed ID: 18397064
    [Abstract] [Full Text] [Related]

  • 27. New relativistic ANO basis sets for transition metal atoms.
    Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO.
    J Phys Chem A; 2005 Jul 28; 109(29):6575-9. PubMed ID: 16834004
    [Abstract] [Full Text] [Related]

  • 28. Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor.
    Komorovský S, Repiský M, Malkina OL, Malkin VG, Malkin I, Kaupp M.
    J Chem Phys; 2006 Feb 28; 124(8):084108. PubMed ID: 16512709
    [Abstract] [Full Text] [Related]

  • 29.
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  • 31. (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
    [Abstract] [Full Text] [Related]

  • 32. A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect.
    Wang F, Ziegler T.
    J Chem Phys; 2005 Oct 15; 123(15):154102. PubMed ID: 16252937
    [Abstract] [Full Text] [Related]

  • 33. 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
    [Abstract] [Full Text] [Related]

  • 34. A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides.
    Wodyński A, Repiský M, Pecul M.
    J Chem Phys; 2012 Jul 07; 137(1):014311. PubMed ID: 22779652
    [Abstract] [Full Text] [Related]

  • 35. Spin-orbit relativistic calculations of the core excitation spectra of SO2.
    Fronzoni G, De Francesco R, Stener M, Decleva P.
    J Chem Phys; 2007 Apr 07; 126(13):134308. PubMed ID: 17430033
    [Abstract] [Full Text] [Related]

  • 36. SPOCK.CI: a multireference spin-orbit configuration interaction method for large molecules.
    Kleinschmidt M, Tatchen J, Marian CM.
    J Chem Phys; 2006 Mar 28; 124(12):124101. PubMed ID: 16599656
    [Abstract] [Full Text] [Related]

  • 37. Ab initio and DFT studies of the spin-orbit and spin-spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds.
    Sugisaki K, Toyota K, Sato K, Shiomi D, Kitagawa M, Takui T.
    Phys Chem Chem Phys; 2011 Apr 21; 13(15):6970-80. PubMed ID: 21394333
    [Abstract] [Full Text] [Related]

  • 38. Determination of spin-orbit coupling contributions in the framework of density functional theory.
    Chiodo S, Russo N.
    J Comput Chem; 2008 Apr 30; 29(6):912-20. PubMed ID: 17963223
    [Abstract] [Full Text] [Related]

  • 39. Variational versus Perturbational Treatment of Spin-Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange.
    Verma P, Autschbach J.
    J Chem Theory Comput; 2013 Feb 12; 9(2):1052-67. PubMed ID: 26588748
    [Abstract] [Full Text] [Related]

  • 40. Theoretical study of the electronic spectra of square-planar platinum (II) complexes based on the two-component relativistic time-dependent density-functional theory.
    Wang F, Ziegler T.
    J Chem Phys; 2005 Nov 15; 123(19):194102. PubMed ID: 16321071
    [Abstract] [Full Text] [Related]

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