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497 related items for PubMed ID: 17523808

  • 1. Electronic spectrum of UO2(2+) and [UO2Cl4]2- calculated with time-dependent density functional theory.
    Pierloot K, van Besien E, van Lenthe E, Baerends EJ.
    J Chem Phys; 2007 May 21; 126(19):194311. PubMed ID: 17523808
    [Abstract] [Full Text] [Related]

  • 2. Electronic structure and spectrum of UO2 2+ and UO2Cl4 2-.
    Pierloot K, van Besien E.
    J Chem Phys; 2005 Nov 22; 123(20):204309. PubMed ID: 16351258
    [Abstract] [Full Text] [Related]

  • 3. 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]

  • 4. Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: a comparison between wave-function theory and density functional theory.
    Réal F, Vallet V, Marian C, Wahlgren U.
    J Chem Phys; 2007 Dec 07; 127(21):214302. PubMed ID: 18067352
    [Abstract] [Full Text] [Related]

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  • 6. 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]

  • 7. Electronic spectra of uranyl chloride complexes in acetone: a CASSCF/CASPT2 investigation.
    van Besien E, Pierloot K, Görller-Walrand C.
    Phys Chem Chem Phys; 2006 Oct 07; 8(37):4311-9. PubMed ID: 16986074
    [Abstract] [Full Text] [Related]

  • 8. An ab initio theoretical study of the electronic structure of UO2(+) and [UO2(CO3)3]5-.
    Ruipérez F, Danilo C, Réal F, Flament JP, Vallet V, Wahlgren U.
    J Phys Chem A; 2009 Feb 26; 113(8):1420-8. PubMed ID: 19182969
    [Abstract] [Full Text] [Related]

  • 9. Time-dependent quasirelativistic density-functional theory based on the zeroth-order regular approximation.
    Peng D, Zou W, Liu W.
    J Chem Phys; 2005 Oct 08; 123(14):144101. PubMed ID: 16238368
    [Abstract] [Full Text] [Related]

  • 10. Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies.
    Clavaguéra-Sarrio C, Vallet V, Maynau D, Marsden CJ.
    J Chem Phys; 2004 Sep 15; 121(11):5312-21. PubMed ID: 15352824
    [Abstract] [Full Text] [Related]

  • 11. Charge transfer in uranyl(VI) halides [UO2X4]2- (X = F, Cl, Br, and I). A quantum chemical study of the absorption spectra.
    Ruipérez F, Wahlgren U.
    J Phys Chem A; 2010 Mar 18; 114(10):3615-21. PubMed ID: 20166746
    [Abstract] [Full Text] [Related]

  • 12. Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule.
    Guan J, Wang F, Ziegler T, Cox H.
    J Chem Phys; 2006 Jul 28; 125(4):44314. PubMed ID: 16942149
    [Abstract] [Full Text] [Related]

  • 13. 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]

  • 14. The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies.
    Wang F, Ziegler T.
    J Chem Phys; 2005 Feb 15; 122(7):074109. PubMed ID: 15743223
    [Abstract] [Full Text] [Related]

  • 15. 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]

  • 16. Spin-orbit configuration interaction study of the electronic structure of the 5f (2) manifold of U(4+) and the 5f manifold of U(5+).
    Danilo C, Vallet V, Flament JP, Wahlgren U.
    J Chem Phys; 2008 Apr 21; 128(15):154310. PubMed ID: 18433212
    [Abstract] [Full Text] [Related]

  • 17. Ab initio study of the mechanism for photoinduced Yl-oxygen exchange in uranyl(VI) in acidic aqueous solution.
    Réal F, Vallet V, Wahlgren U, Grenthe I.
    J Am Chem Soc; 2008 Sep 03; 130(35):11742-51. PubMed ID: 18686948
    [Abstract] [Full Text] [Related]

  • 18. Analysis of the effect of spin-orbit coupling on the electronic structure and excitation spectrum of the Bi2(2-) anion in (K-crypt)2Bi2 on the basis of relativistic electronic structure calculations.
    Dai D, Whangbo MH, Ugrinov A, Sevov SC, Wang F, Li L, Villesuzanne A, Alekseyev AB, Liebermann HP, Buenker RJ.
    J Phys Chem A; 2005 Mar 03; 109(8):1675-83. PubMed ID: 16833492
    [Abstract] [Full Text] [Related]

  • 19. Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel.
    Gao J, Zou W, Liu W, Xiao Y, Peng D, Song B, Liu C.
    J Chem Phys; 2005 Aug 01; 123(5):054102. PubMed ID: 16108626
    [Abstract] [Full Text] [Related]

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

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