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Journal Abstract Search

981 related items for PubMed ID: 19412906

  • 1. QM/MM calculation of solvent effects on absorption spectra of guanine.
    Parac M, Doerr M, Marian CM, Thiel W.
    J Comput Chem; 2010 Jan 15; 31(1):90-106. PubMed ID: 19412906
    [Abstract] [Full Text] [Related]

  • 2. QM/MM study of the absorption spectra of DsRed.M1 chromophores.
    Sanchez-Garcia E, Doerr M, Thiel W.
    J Comput Chem; 2010 Jun 15; 31(8):1603-12. PubMed ID: 20014299
    [Abstract] [Full Text] [Related]

  • 3. Excited state proton transfer in guanine in the gas phase and in water solution: a theoretical study.
    Shukla MK, Leszczynski J.
    J Phys Chem A; 2005 Sep 01; 109(34):7775-80. PubMed ID: 16834154
    [Abstract] [Full Text] [Related]

  • 4. QM/MM study of the monomeric red fluorescent protein DsRed.M1.
    Sanchez-Garcia E, Doerr M, Hsiao YW, Thiel W.
    J Phys Chem B; 2009 Dec 31; 113(52):16622-31. PubMed ID: 19994834
    [Abstract] [Full Text] [Related]

  • 5. Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach.
    Barone V, Bloino J, Monti S, Pedone A, Prampolini G.
    Phys Chem Chem Phys; 2011 Feb 14; 13(6):2160-6. PubMed ID: 21127788
    [Abstract] [Full Text] [Related]

  • 6. Solvatochromic shifts of uracil and cytosine using a combined multireference configuration interaction/molecular dynamics approach and the fragment molecular orbital method.
    Kistler KA, Matsika S.
    J Phys Chem A; 2009 Nov 12; 113(45):12396-403. PubMed ID: 19505083
    [Abstract] [Full Text] [Related]

  • 7. Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study.
    Sakata T, Kawashima Y, Nakano H.
    J Chem Phys; 2011 Jan 07; 134(1):014501. PubMed ID: 21219001
    [Abstract] [Full Text] [Related]

  • 8. Solvent-induced shifts in electronic spectra of uracil.
    DeFusco A, Ivanic J, Schmidt MW, Gordon MS.
    J Phys Chem A; 2011 May 12; 115(18):4574-82. PubMed ID: 21491886
    [Abstract] [Full Text] [Related]

  • 9. Nonadiabatic decay dynamics of 9H-guanine in aqueous solution.
    Heggen B, Lan Z, Thiel W.
    Phys Chem Chem Phys; 2012 Jun 14; 14(22):8137-46. PubMed ID: 22569748
    [Abstract] [Full Text] [Related]

  • 10. Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction.
    Silva-Junior MR, Schreiber M, Sauer SP, Thiel W.
    J Chem Phys; 2008 Sep 14; 129(10):104103. PubMed ID: 19044904
    [Abstract] [Full Text] [Related]

  • 11. Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach.
    Murugan NA, Jha PC, Rinkevicius Z, Ruud K, Agren H.
    J Chem Phys; 2010 Jun 21; 132(23):234508. PubMed ID: 20572722
    [Abstract] [Full Text] [Related]

  • 12. Predictions of the electronic absorption and emission spectra of luciferin and oxyluciferins including solvation effects.
    Ren AM, Goddard JD.
    J Photochem Photobiol B; 2005 Dec 01; 81(3):163-70. PubMed ID: 16169240
    [Abstract] [Full Text] [Related]

  • 13. 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]

  • 14. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
    Glover WJ, Larsen RE, Schwartz BJ.
    J Chem Phys; 2008 Oct 28; 129(16):164505. PubMed ID: 19045282
    [Abstract] [Full Text] [Related]

  • 15. pKa calculations in solution and proteins with QM/MM free energy perturbation simulations: a quantitative test of QM/MM protocols.
    Riccardi D, Schaefer P, Cui Q.
    J Phys Chem B; 2005 Sep 22; 109(37):17715-33. PubMed ID: 16853267
    [Abstract] [Full Text] [Related]

  • 16. 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]

  • 17. Calculating absorption shifts for retinal proteins: computational challenges.
    Wanko M, Hoffmann M, Strodel P, Koslowski A, Thiel W, Neese F, Frauenheim T, Elstner M.
    J Phys Chem B; 2005 Mar 03; 109(8):3606-15. PubMed ID: 16851399
    [Abstract] [Full Text] [Related]

  • 18. A quantum chemical investigation of the electronic structure of thionine.
    Rodriguez-Serrano A, Daza MC, Doerr M, Marian CM.
    Photochem Photobiol Sci; 2012 Feb 03; 11(2):397-408. PubMed ID: 22134484
    [Abstract] [Full Text] [Related]

  • 19. An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151.
    Neugebauer J, Jacob CR, Wesolowski TA, Baerends EJ.
    J Phys Chem A; 2005 Sep 01; 109(34):7805-14. PubMed ID: 16834158
    [Abstract] [Full Text] [Related]

  • 20. Vertical ionization potentials of nucleobases in a fully solvated DNA environment.
    Cauët E, Valiev M, Weare JH.
    J Phys Chem B; 2010 May 06; 114(17):5886-94. PubMed ID: 20394358
    [Abstract] [Full Text] [Related]

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