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438 related items for PubMed ID: 19044863

  • 1. Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques.
    Autschbach J.
    J Chem Phys; 2008 Sep 07; 129(9):094105. PubMed ID: 19044863
    [Abstract] [Full Text] [Related]

  • 2. Magnitude of finite-nucleus-size effects in relativistic density functional computations of indirect NMR nuclear spin-spin coupling constants.
    Autschbach J.
    Chemphyschem; 2009 Sep 14; 10(13):2274-83. PubMed ID: 19670399
    [Abstract] [Full Text] [Related]

  • 3. Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation.
    Devarajan A, Gaenko A, Autschbach J.
    J Chem Phys; 2009 May 21; 130(19):194102. PubMed ID: 19466816
    [Abstract] [Full Text] [Related]

  • 4. Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constants.
    Autschbach J.
    J Chem Phys; 2007 Sep 28; 127(12):124106. PubMed ID: 17902892
    [Abstract] [Full Text] [Related]

  • 5. Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds.
    Moncho S, Autschbach J.
    J Chem Theory Comput; 2010 Jan 12; 6(1):223-34. PubMed ID: 26614333
    [Abstract] [Full Text] [Related]

  • 6. Periodic trends in indirect nuclear spin-spin coupling tensors: relativistic density functional calculations for interhalogen diatomics.
    Bryce DL, Wasylishen RE, Autschbach J, Ziegler T.
    J Am Chem Soc; 2002 May 01; 124(17):4894-900. PubMed ID: 11971740
    [Abstract] [Full Text] [Related]

  • 7. Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects.
    Filatov M, Cremer D.
    J Chem Phys; 2004 Jun 22; 120(24):11407-22. PubMed ID: 15268175
    [Abstract] [Full Text] [Related]

  • 8. Relativistic two-component formulation of time-dependent current-density functional theory: application to the linear response of solids.
    Romaniello P, de Boeij PL.
    J Chem Phys; 2007 Nov 07; 127(17):174111. PubMed ID: 17994811
    [Abstract] [Full Text] [Related]

  • 9. A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation.
    Komorovský S, Repiský M, Malkina OL, Malkin VG, Malkin Ondík I, Kaupp M.
    J Chem Phys; 2008 Mar 14; 128(10):104101. PubMed ID: 18345871
    [Abstract] [Full Text] [Related]

  • 10. Molecular dynamics computational study of the 199Hg-199Hg NMR spin-spin coupling constants of [Hg-Hg-Hg]2+ in SO2 solution.
    Autschbach J, Sterzel M.
    J Am Chem Soc; 2007 Sep 12; 129(36):11093-9. PubMed ID: 17713908
    [Abstract] [Full Text] [Related]

  • 11. An NMR and relativistic DFT investigation of one-bond nuclear spin-spin coupling in solid triphenyl group-14 chlorides.
    Willans MJ, Demko BA, Wasylishen RE.
    Phys Chem Chem Phys; 2006 Jun 21; 8(23):2733-43. PubMed ID: 16763706
    [Abstract] [Full Text] [Related]

  • 12. NMR measurements and density functional calculations of the 199Hg-13C spin-spin coupling tensor in methylmercury halides.
    Autschbach J, Kantola AM, Jokisaari J.
    J Phys Chem A; 2007 Jun 21; 111(24):5343-8. PubMed ID: 17521175
    [Abstract] [Full Text] [Related]

  • 13. Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation.
    Melo JI, Ruiz de Azúa MC, Peralta JE, Scuseria GE.
    J Chem Phys; 2005 Nov 22; 123(20):204112. PubMed ID: 16351245
    [Abstract] [Full Text] [Related]

  • 14. Interpretation of indirect nuclear spin-spin coupling tensors for polyatomic xenon fluorides and group 17 fluorides: results from relativistic density-functional calculations.
    Bryce DL, Wasylishen RE.
    Inorg Chem; 2002 Jun 17; 41(12):3091-101. PubMed ID: 12054987
    [Abstract] [Full Text] [Related]

  • 15. Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX₃, X = F, Cl, Br, I.
    Moncho S, Autschbach J.
    Magn Reson Chem; 2010 Dec 17; 48 Suppl 1():S76-85. PubMed ID: 20586110
    [Abstract] [Full Text] [Related]

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  • 18. 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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  • 20. 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
    [Abstract] [Full Text] [Related]

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