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Journal Abstract Search

166 related items for PubMed ID: 21375228

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  • 11. 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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  • 13. Circular dichroism, optical rotation and absolute configuration of 2-cyclohexenone-cis-diol type phenol metabolites: redefining the role of substituents and 2-cyclohexenone conformation in electronic circular dichroism spectra.
    Kwit M, Gawronski J, Boyd DR, Sharma ND, Kaik M.
    Org Biomol Chem; 2010 Dec 21; 8(24):5635-45. PubMed ID: 20941423
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  • 15. Absolute configuration of C76 from optical rotatory dispersion.
    Polavarapu PL, He J, Crassous J, Ruud K.
    Chemphyschem; 2005 Dec 09; 6(12):2535-40. PubMed ID: 16270369
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  • 18. Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory.
    Krykunov M, Seth M, Ziegler T, Autschbach J.
    J Chem Phys; 2007 Dec 28; 127(24):244102. PubMed ID: 18163665
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  • 20. Time-dependent density functional calculations of optical rotatory dispersion including resonance wavelengths as a potentially useful tool for determining absolute configurations of chiral molecules.
    Autschbach J, Jensen L, Schatz GC, Tse YC, Krykunov M.
    J Phys Chem A; 2006 Feb 23; 110(7):2461-73. PubMed ID: 16480306
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