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Journal Abstract Search

319 related items for PubMed ID: 20527868

  • 1. Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method.
    Arora P, Slipchenko LV, Webb SP, DeFusco A, Gordon MS.
    J Phys Chem A; 2010 Jul 01; 114(25):6742-50. PubMed ID: 20527868
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  • 2. A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications.
    Nagata T, Fedorov DG, Kitaura K, Gordon MS.
    J Chem Phys; 2009 Jul 14; 131(2):024101. PubMed ID: 19603964
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  • 3. Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: application to excited-state molecular dynamics simulations.
    Minezawa N, De Silva N, Zahariev F, Gordon MS.
    J Chem Phys; 2011 Feb 07; 134(5):054111. PubMed ID: 21303096
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  • 4. Importance of polarization in quantum mechanics/molecular mechanics descriptions of electronic excited states: NaI(H2O)n photodissociation dynamics as a case study.
    Koch DM, Peslherbe GH.
    J Phys Chem B; 2008 Jan 17; 112(2):636-49. PubMed ID: 18183959
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  • 5. 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
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  • 7. Solvent effects on optical properties of molecules: a combined time-dependent density functional theory/effective fragment potential approach.
    Yoo S, Zahariev F, Sok S, Gordon MS.
    J Chem Phys; 2008 Oct 14; 129(14):144112. PubMed ID: 19045139
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  • 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
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  • 10. 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
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  • 16. Study of electronic and spectroscopic properties on a newly synthesized red fluorescent material.
    Liu X, Ju H, Zhao X, Tao X, Bian W, Jiang M.
    J Chem Phys; 2006 May 07; 124(17):174711. PubMed ID: 16689594
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  • 17. Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties.
    Miura M, Aoki Y.
    J Comput Chem; 2009 Nov 15; 30(14):2213-30. PubMed ID: 19266480
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  • 20. Variational calculation of quantum mechanical/molecular mechanical free energy with electronic polarization of solvent.
    Nakano H, Yamamoto T.
    J Chem Phys; 2012 Apr 07; 136(13):134107. PubMed ID: 22482540
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