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242 related items for PubMed ID: 18457931

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  • 2. 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
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  • 3. TD-DFT investigation of the UV spectra of pyranone derivatives.
    Preat J, Jacquemin D, Wathelet V, André JM, Perpète EA.
    J Phys Chem A; 2006 Jul 06; 110(26):8144-50. PubMed ID: 16805501
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  • 9. Vacuum-ultraviolet electronic circular dichroism of L-alanine in aqueous solution investigated by time-dependent density functional theory.
    Fukuyama T, Matsuo K, Gekko K.
    J Phys Chem A; 2005 Aug 11; 109(31):6928-33. PubMed ID: 16834050
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  • 10. 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
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  • 12. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
    Marenich AV, Cramer CJ, Truhlar DG.
    J Phys Chem B; 2009 May 07; 113(18):6378-96. PubMed ID: 19366259
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  • 13. Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory.
    Mennucci B, Cappelli C, Guido CA, Cammi R, Tomasi J.
    J Phys Chem A; 2009 Apr 02; 113(13):3009-20. PubMed ID: 19226132
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  • 15. Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study.
    Pedone A, Bloino J, Monti S, Prampolini G, Barone V.
    Phys Chem Chem Phys; 2010 Jan 28; 12(4):1000-6. PubMed ID: 20066385
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  • 17. DFT/TD-DFT investigation of electronic structures and spectra properties of Cu-based dye sensitizers.
    Lu X, Wu CM, Wei S, Guo W.
    J Phys Chem A; 2010 Jan 21; 114(2):1178-84. PubMed ID: 20000483
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  • 18. Nanosized bicalutamide and its molecular structure in solvents.
    Le Y, Ji H, Chen JF, Shen Z, Yun J, Pu M.
    Int J Pharm; 2009 Mar 31; 370(1-2):175-80. PubMed ID: 19101616
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  • 20. Unraveling solvent effects on the electronic absorption spectra of TRITC fluorophore in solution: a theoretical TD-DFT/PCM study.
    Pedone A, Barone V.
    Phys Chem Chem Phys; 2010 Mar 20; 12(11):2722-9. PubMed ID: 20200750
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