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Journal Abstract Search

246 related items for PubMed ID: 17430033

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  • 23. 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]

  • 24. Time-dependent four-component relativistic density functional theory for excitation energies.
    Gao J, Liu W, Song B, Liu C.
    J Chem Phys; 2004 Oct 08; 121(14):6658-66. PubMed ID: 15473721
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  • 25. The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry.
    Wang F, Ziegler T, van Lenthe E, van Gisbergen S, Baerends EJ.
    J Chem Phys; 2005 May 22; 122(20):204103. PubMed ID: 15945709
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  • 26. The recurrence spectra of Rydberg HeH+ molecule ion in a magnetic field.
    Wang D, Xu Q, Yang C, Wang M, Ma X.
    J Chem Phys; 2008 Sep 14; 129(10):104310. PubMed ID: 19044916
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  • 27. Two-component relativistic density-functional calculations of the dimers of the halogens from bromine through element 117 using effective core potential and all-electron methods.
    Mitin AV, van Wüllen C.
    J Chem Phys; 2006 Feb 14; 124(6):64305. PubMed ID: 16483205
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  • 28. 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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  • 29. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
    Nemykin VN, Hadt RG, Belosludov RV, Mizuseki H, Kawazoe Y.
    J Phys Chem A; 2007 Dec 20; 111(50):12901-13. PubMed ID: 18004829
    [Abstract] [Full Text] [Related]

  • 30. 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
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  • 31. Ab initio MRD-CI study of the spectrum of the TeO molecule employing relativistic effective core potentials.
    Rai-Constapel V, Liebermann HP, Buenker RJ, Rai SN.
    J Phys Chem A; 2006 Jan 19; 110(2):404-11. PubMed ID: 16405311
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  • 35. On the accuracy of one-component pseudopotential spin-orbit calculations.
    Fromager E, Visscher L, Maron L, Teichteil C.
    J Chem Phys; 2005 Oct 22; 123(16):164105. PubMed ID: 16268679
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  • 36. Matrix effects in the carbon 1s near edge x-ray absorption fine structure spectra of condensed alkanes.
    Urquhart SG, Gillies R.
    J Chem Phys; 2006 Jun 21; 124(23):234704. PubMed ID: 16821938
    [Abstract] [Full Text] [Related]

  • 37. Gradients for two-component quasirelativistic methods. Application to dihalogenides of element 116.
    van Wüllen C, Langermann N.
    J Chem Phys; 2007 Mar 21; 126(11):114106. PubMed ID: 17381195
    [Abstract] [Full Text] [Related]

  • 38. 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]

  • 39. Cluster size effects in core excitons of 1s-excited nitrogen.
    Flesch R, Kosugi N, Bradeanu IL, Neville JJ, Rühl E.
    J Chem Phys; 2004 Nov 01; 121(17):8343-50. PubMed ID: 15511154
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