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511 related items for PubMed ID: 18844398

  • 1. Absorption spectra of blue-light-emitting oligoquinolines from time-dependent density functional theory.
    Tao J, Tretiak S, Zhu JX.
    J Phys Chem B; 2008 Nov 06; 112(44):13701-10. PubMed ID: 18844398
    [Abstract] [Full Text] [Related]

  • 2. Optical Absorptions of New Blue-Light Emitting Oligoquinolines Bearing Pyrenyl and Triphenyl Endgroups Investigated with Time-Dependent Density Functional Theory.
    Tao J, Tretiak S.
    J Chem Theory Comput; 2009 Apr 14; 5(4):866-72. PubMed ID: 26609594
    [Abstract] [Full Text] [Related]

  • 3. 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]

  • 4. A theoretical, spectroscopic, and photophysical study of 2,7-carbazolenevinylene-based conjugated derivatives.
    Belletête M, Morin JF, Leclerc M, Durocher G.
    J Phys Chem A; 2005 Aug 11; 109(31):6953-9. PubMed ID: 16834054
    [Abstract] [Full Text] [Related]

  • 5. Theoretical study on photophysical properties of ambipolar spirobifluorene derivatives as efficient blue-light-emitting materials.
    Ran XQ, Feng JK, Ren AM, Li WC, Zou LY, Sun CC.
    J Phys Chem A; 2009 Jul 09; 113(27):7933-9. PubMed ID: 19507831
    [Abstract] [Full Text] [Related]

  • 6. Theoretical study on structural, electronic, and optical properties of ambipolar diphenylamino end-capped oligofluorenylthiophenes and fluoroarene-thiophene as light-emitting materials.
    Ran XQ, Feng JK, Liu YL, Ren AM, Zou LY, Sun CC.
    J Phys Chem A; 2008 Oct 30; 112(43):10904-11. PubMed ID: 18834103
    [Abstract] [Full Text] [Related]

  • 7. A density functional theory (DFT) and time-dependent density functional theory (TDDFT) study on optical transitions in oligo(p-phenylenevinylene)-fullerene dyads and the applicability to resonant energy transfer.
    Toivonen TL, Hukka TI.
    J Phys Chem A; 2007 Jun 07; 111(22):4821-8. PubMed ID: 17477511
    [Abstract] [Full Text] [Related]

  • 8. Structural, electronic, and optical properties of phosphole-containing pi-conjugated oligomers for light-emitting diodes.
    Liu YL, Feng JK, Ren AM.
    J Comput Chem; 2007 Nov 30; 28(15):2500-9. PubMed ID: 17477395
    [Abstract] [Full Text] [Related]

  • 9. QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water.
    Röhrig UF, Frank I, Hutter J, Laio A, VandeVondele J, Rothlisberger U.
    Chemphyschem; 2003 Nov 14; 4(11):1177-82. PubMed ID: 14652995
    [Abstract] [Full Text] [Related]

  • 10. Absorption spectrum and solvatochromism of the [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] molecular dye by time dependent density functional theory.
    Fantacci S, De Angelis F, Selloni A.
    J Am Chem Soc; 2003 Apr 09; 125(14):4381-7. PubMed ID: 12670263
    [Abstract] [Full Text] [Related]

  • 11. Excited state properties of 7-hydroxy-4-methylcoumarin in the gas phase and in solution. A theoretical study.
    Georgieva I, Trendafilova N, Aquino A, Lischka H.
    J Phys Chem A; 2005 Dec 29; 109(51):11860-9. PubMed ID: 16366637
    [Abstract] [Full Text] [Related]

  • 12. Theoretical study on the electronic structure and optical properties of carbazole-π-dimesitylborane as bipolar fluorophores for nondoped blue OLEDs.
    Zhang Y, Zhang LL, Wang RS, Pan XM.
    J Mol Graph Model; 2012 Apr 29; 34():46-56. PubMed ID: 22306415
    [Abstract] [Full Text] [Related]

  • 13. Computational study of the one- and two-photon absorption and circular dichroism of (L)-tryptophan.
    Guillaume M, Ruud K, Rizzo A, Monti S, Lin Z, Xu X.
    J Phys Chem B; 2010 May 20; 114(19):6500-12. PubMed ID: 20420407
    [Abstract] [Full Text] [Related]

  • 14. Investigation of the resonance Raman spectra and excitation profiles of a monometallic ruthenium(II) [Ru(bpy)2(HAT)]2+ complex by time-dependent density functional theory.
    Guthmuller J, Champagne B, Moucheron C, Kirsch-De Mesmaeker A.
    J Phys Chem B; 2010 Jan 14; 114(1):511-20. PubMed ID: 19839617
    [Abstract] [Full Text] [Related]

  • 15. Theoretical study of one- and two-photon absorption spectra of azoaromatic compounds.
    Silva DL, Krawczyk P, Bartkowiak W, Mendonça CR.
    J Chem Phys; 2009 Dec 28; 131(24):244516. PubMed ID: 20059088
    [Abstract] [Full Text] [Related]

  • 16. Theoretical study on photophysical properties of bis-dipolar diphenylamino-endcapped oligoarylfluorenes as light-emitting materials.
    Liu YL, Feng JK, Ren AM.
    J Phys Chem A; 2008 Apr 10; 112(14):3157-64. PubMed ID: 18307327
    [Abstract] [Full Text] [Related]

  • 17. Excitation energies of pi-conjugated oligomers within time-dependent current-density-functional theory.
    van Faassen M, de Boeij PL.
    J Chem Phys; 2004 Dec 01; 121(21):10707-14. PubMed ID: 15549956
    [Abstract] [Full Text] [Related]

  • 18. Interaction of low-energy electrons with linear diphenylethynyl derivatives in the gas phase.
    Kukhta AV, Kukhta IN, Kazakov SM, Khristophorov OV, Neyra OL.
    J Chem Phys; 2007 Aug 28; 127(8):084316. PubMed ID: 17764257
    [Abstract] [Full Text] [Related]

  • 19. Time dependent density functional theory investigation of the resonance Raman properties of the julolidinemalononitrile push-pull chromophore in various solvents.
    Guthmuller J, Champagne B.
    J Chem Phys; 2007 Oct 28; 127(16):164507. PubMed ID: 17979360
    [Abstract] [Full Text] [Related]

  • 20. 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]

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