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1820 related items for PubMed ID: 17279730

  • 1. Comparison of DFT methods for molecular orbital eigenvalue calculations.
    Zhang G, Musgrave CB.
    J Phys Chem A; 2007 Mar 01; 111(8):1554-61. PubMed ID: 17279730
    [Abstract] [Full Text] [Related]

  • 2. Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity.
    Teale AM, De Proft F, Tozer DJ.
    J Chem Phys; 2008 Jul 28; 129(4):044110. PubMed ID: 18681637
    [Abstract] [Full Text] [Related]

  • 3. Double-hybrid density functional theory for excited electronic states of molecules.
    Grimme S, Neese F.
    J Chem Phys; 2007 Oct 21; 127(15):154116. PubMed ID: 17949141
    [Abstract] [Full Text] [Related]

  • 4. Parameters for excess electron transfer in DNA. Estimation using unoccupied Kohn-Sham orbitals and TD DFT.
    Félix M, Voityuk AA.
    J Phys Chem A; 2008 Sep 25; 112(38):9043-9. PubMed ID: 18754606
    [Abstract] [Full Text] [Related]

  • 5. Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.
    Imamura Y, Otsuka T, Nakai H.
    J Comput Chem; 2007 Sep 25; 28(12):2067-74. PubMed ID: 17436256
    [Abstract] [Full Text] [Related]

  • 6. 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]

  • 7. TD-DFT description of photoabsorption and electron transfer in a covalently bonded porphyrin-fullerene dyad.
    Cramariuc O, Hukka TI, Rantala TT, Lemmetyinen H.
    J Phys Chem A; 2006 Nov 16; 110(45):12470-6. PubMed ID: 17091952
    [Abstract] [Full Text] [Related]

  • 8. Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).
    Song JW, Watson MA, Nakata A, Hirao K.
    J Chem Phys; 2008 Nov 14; 129(18):184113. PubMed ID: 19045392
    [Abstract] [Full Text] [Related]

  • 9. 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]

  • 10. Density functionals for inorganometallic and organometallic chemistry.
    Schultz NE, Zhao Y, Truhlar DG.
    J Phys Chem A; 2005 Dec 15; 109(49):11127-43. PubMed ID: 16331896
    [Abstract] [Full Text] [Related]

  • 11. Koopmans-like approximation in the Kohn-Sham method and the impact of the frozen core approximation on the computation of the reactivity parameters of the density functional theory.
    Vargas R, Garza J, Cedillo A.
    J Phys Chem A; 2005 Oct 06; 109(39):8880-92. PubMed ID: 16834292
    [Abstract] [Full Text] [Related]

  • 12. TD-CI simulation of the electronic optical response of molecules in intense fields II: comparison of DFT functionals and EOM-CCSD.
    Sonk JA, Schlegel HB.
    J Phys Chem A; 2011 Oct 27; 115(42):11832-40. PubMed ID: 21923137
    [Abstract] [Full Text] [Related]

  • 13. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
    Schultz NE, Zhao Y, Truhlar DG.
    J Phys Chem A; 2005 May 19; 109(19):4388-403. PubMed ID: 16833770
    [Abstract] [Full Text] [Related]

  • 14. Single molecule conductivity: the role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches.
    Solomon GC, Reimers JR, Hush NS.
    J Chem Phys; 2004 Oct 08; 121(14):6615-27. PubMed ID: 15473716
    [Abstract] [Full Text] [Related]

  • 15. Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.
    Holland JP, Green JC.
    J Comput Chem; 2010 Apr 15; 31(5):1008-14. PubMed ID: 19777596
    [Abstract] [Full Text] [Related]

  • 16. Ionization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density-functional theory.
    Vydrov OA, Scuseria GE.
    J Chem Phys; 2005 May 08; 122(18):184107. PubMed ID: 15918694
    [Abstract] [Full Text] [Related]

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  • 19. Optical properties of (GaAs)n clusters (n = 2-16).
    Gutsev GL, O'Neal RH, Saha BC, Mochena MD, Johnson E, Bauschlicher CW.
    J Phys Chem A; 2008 Oct 30; 112(43):10728-35. PubMed ID: 18834095
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