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Journal Abstract Search

242 related items for PubMed ID: 23085177

  • 1. Comparative electronic structures and UV-vis spectra of tribenzosubporphyrin, tribenzomonoazasubporphyrin, tribenzodiazasubporphyrin, and subphthalocyanine: insight from DFT and TDDFT calculations.
    Gao Y, Solntsev PV, Nemykin VN.
    J Mol Graph Model; 2012 Sep; 38():369-74. PubMed ID: 23085177
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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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  • 8. Preparation, characterization, molecular and electronic structures, TDDFT, and TDDFT/PCM study of the solvatochromism in cyanovinylferrocenes.
    Nemykin VN, Makarova EA, Grosland JO, Hadt RG, Koposov AY.
    Inorg Chem; 2007 Nov 12; 46(23):9591-601. PubMed ID: 17918928
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  • 9. Theoretical study of electronic structure and absorption spectra of diacid and zinc species of series of meso-phenylporphyrins.
    Zhang YH, Zhao LH, Ruan WJ, Xu Y.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep 12; 79(5):1449-60. PubMed ID: 21620760
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  • 11. DFT/TD-DFT study of solvent effect as well the substituents influence on the different features of TPP derivatives for PDT application.
    Dulski M, Kempa M, Kozub P, Wójcik J, Rojkiewicz M, Kuś P, Szurko A, Ratuszna A, Wrzalik R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Mar 12; 104():315-27. PubMed ID: 23274259
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  • 17. Antagonistic properties of a natural product-Bicuculline with the gamma-aminobutyric acid receptor: studied through electrostatic potential mapping, electronic and vibrational spectra using ab initio and density functional theory.
    Srivastava A, Tandon P, Jain S, Asthana BP.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Dec 15; 84(1):144-55. PubMed ID: 21968210
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  • 18. Structures, molecular orbitals and UV-vis spectra investigations on Br2C6H4: a computational study.
    Wang TH, Hsu CS, Huang WL, Lo YH.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov 15; 115():866-75. PubMed ID: 23892349
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  • 19. Modeling of the energies and splitting of the Qx and Qy bands in positional isomers of zinc pyridinoporphyrazines by TDDFT approach: can TDDFT help distinguishing the structural isomers?
    Gao Y, Nemykin VN.
    J Mol Graph Model; 2013 May 15; 42():73-80. PubMed ID: 23567934
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  • 20. CL-20 photodecomposition: ab initio foundations for identification of products.
    Kholod Y, Kosenkov D, Okovytyy S, Gorb L, Qasim M, Leszczynski J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov 01; 71(1):230-7. PubMed ID: 18262832
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