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Journal Abstract Search

622 related items for PubMed ID: 18397064

  • 41. Measurement of delta(1)J((199)Hg, (31)P) in [HgPCy3(OAc)2]2 and relativistic ZORA DFT investigations of mercury-phosphorus coupling tensors.
    Bryce DL, Courchesne NM, Perras FA.
    Solid State Nucl Magn Reson; 2009 Dec; 36(4):182-91. PubMed ID: 20056396
    [Abstract] [Full Text] [Related]

  • 42. PtF6(2-) dianion and its detachment spectrum: a fully relativistic study.
    Pernpointner M, Cederbaum LS.
    J Chem Phys; 2007 Apr 14; 126(14):144310. PubMed ID: 17444715
    [Abstract] [Full Text] [Related]

  • 43. Theoretical calculation of the photodetachment spectra of XAuY- (X, Y = Cl, Br, and I).
    Mishra S.
    J Phys Chem A; 2007 Sep 20; 111(37):9164-8. PubMed ID: 17713892
    [Abstract] [Full Text] [Related]

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  • 45. 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]

  • 46. DFT study of the NMR properties of xenon in covalent compounds and van der waals complexes-implications for the use of 129Xe as a molecular probe.
    Bagno A, Saielli G.
    Chemistry; 2003 Apr 04; 9(7):1486-95. PubMed ID: 12658645
    [Abstract] [Full Text] [Related]

  • 47. Multireference study of spin-orbit coupling in the hydrides of the 6p-block elements using the model core potential method.
    Zeng T, Fedorov DG, Klobukowski M.
    J Chem Phys; 2010 Feb 21; 132(7):074102. PubMed ID: 20170210
    [Abstract] [Full Text] [Related]

  • 48. A density functional study of the electronic structure and spin Hamiltonian parameters of mononuclear thiomolybdenyl complexes.
    Drew SC, Young CG, Hanson GR.
    Inorg Chem; 2007 Apr 02; 46(7):2388-97. PubMed ID: 17305330
    [Abstract] [Full Text] [Related]

  • 49. Spin-spin coupling constants transmitted through Ir-H...H-N dihydrogen bonds.
    Olejniczak M, Pecul M.
    Chemphyschem; 2009 Jun 02; 10(8):1247-59. PubMed ID: 19418508
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  • 51. Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold: spin-orbit density functional theory modeling of Hg-Aun and E112-Aun systems.
    Rykova EA, Zaitsevskii A, Mosyagin NS, Isaev TA, Titov AV.
    J Chem Phys; 2006 Dec 28; 125(24):241102. PubMed ID: 17199333
    [Abstract] [Full Text] [Related]

  • 52. Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory.
    Orio M, Pantazis DA, Petrenko T, Neese F.
    Inorg Chem; 2009 Aug 03; 48(15):7251-60. PubMed ID: 19722694
    [Abstract] [Full Text] [Related]

  • 53. Structural and spectroscopic study of the excited electronic states of silver dihalides by quantum chemical methods.
    Mishra S.
    Phys Chem Chem Phys; 2008 Jul 21; 10(27):3987-91. PubMed ID: 18597012
    [Abstract] [Full Text] [Related]

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  • 55. Two-component relativistic methods for the heaviest elements.
    Kedziera D, Barysz M.
    J Chem Phys; 2004 Oct 08; 121(14):6719-27. PubMed ID: 15473727
    [Abstract] [Full Text] [Related]

  • 56. Relativistic effects in the one-bond spin-spin coupling constants involving selenium.
    Rusakova IL, Rusakov YY, Krivdin LB.
    Magn Reson Chem; 2014 Sep 08; 52(9):500-10. PubMed ID: 25043341
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  • 58. Computational modeling of polyoxotungstates by relativistic DFT calculations of (183)W NMR chemical shifts.
    Bagno A, Bonchio M, Autschbach J.
    Chemistry; 2006 Nov 15; 12(33):8460-71. PubMed ID: 16927351
    [Abstract] [Full Text] [Related]

  • 59. Photodetachment spectra of the PtX(4) (2-) (X=F,Cl,Br) dianions and their Jahn-Teller distortions: A fully relativistic study.
    Pernpointner M, Rapps T, Cederbaum LS.
    J Chem Phys; 2008 Nov 07; 129(17):174302. PubMed ID: 19045342
    [Abstract] [Full Text] [Related]

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