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249 related items for PubMed ID: 16480306

  • 1. 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
    [Abstract] [Full Text] [Related]

  • 2. Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules.
    Crawford TD, Stephens PJ.
    J Phys Chem A; 2008 Feb 14; 112(6):1339-45. PubMed ID: 18198852
    [Abstract] [Full Text] [Related]

  • 3. Determination of absolute configuration using concerted ab Initio DFT calculations of electronic circular dichroism and optical rotation: bicyclo[3.3.1]nonane diones.
    Stephens PJ, McCann DM, Butkus E, Stoncius S, Cheeseman JR, Frisch MJ.
    J Org Chem; 2004 Mar 19; 69(6):1948-58. PubMed ID: 15058939
    [Abstract] [Full Text] [Related]

  • 4. Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: how reliable are absolute configurations obtained for molecules with small rotations?
    Stephens PJ, McCann DM, Cheeseman JR, Frisch MJ.
    Chirality; 2005 Mar 19; 17 Suppl():S52-64. PubMed ID: 15747317
    [Abstract] [Full Text] [Related]

  • 5. Density functional theory calculations of optical rotation: employment of ADZP and its comparison with other basis sets.
    Neto AC, Jorge FE.
    Chirality; 2007 Jan 19; 19(1):67-73. PubMed ID: 17089343
    [Abstract] [Full Text] [Related]

  • 6. Determination of absolute configuration using density functional theory calculations of optical rotation and electronic circular dichroism: chiral alkenes.
    McCann DM, Stephens PJ.
    J Org Chem; 2006 Aug 04; 71(16):6074-98. PubMed ID: 16872191
    [Abstract] [Full Text] [Related]

  • 7. Determination of absolute configuration using density functional theory calculation of optical rotation: chiral alkanes.
    McCann DM, Stephens PJ, Cheeseman JR.
    J Org Chem; 2004 Dec 10; 69(25):8709-17. PubMed ID: 15575747
    [Abstract] [Full Text] [Related]

  • 8. Time dependent density functional theory calculations for electronic circular dichroism spectra and optical rotations of conformationally flexible chiral donor-acceptor dyad.
    Mori T, Inoue Y, Grimme S.
    J Org Chem; 2006 Dec 22; 71(26):9797-806. PubMed ID: 17168599
    [Abstract] [Full Text] [Related]

  • 9. Density functional calculations on electronic circular dichroism spectra of chiral transition metal complexes.
    Autschbach J, Jorge FE, Ziegler T.
    Inorg Chem; 2003 May 05; 42(9):2867-77. PubMed ID: 12716178
    [Abstract] [Full Text] [Related]

  • 10. Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: the iridoids plumericin and isoplumericin.
    Stephens PJ, Pan JJ, Devlin FJ, Krohn K, Kurtán T.
    J Org Chem; 2007 Apr 27; 72(9):3521-36. PubMed ID: 17388636
    [Abstract] [Full Text] [Related]

  • 11. Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory.
    Krykunov M, Kundrat MD, Autschbach J.
    J Chem Phys; 2006 Nov 21; 125(19):194110. PubMed ID: 17129092
    [Abstract] [Full Text] [Related]

  • 12. Determination of the absolute configurations of natural products via density functional theory calculations of optical rotation, electronic circular dichroism, and vibrational circular dichroism: the cytotoxic sesquiterpene natural products quadrone, suberosenone, suberosanone, and suberosenol A acetate.
    Stephens PJ, McCann DM, Devlin FJ, Smith AB.
    J Nat Prod; 2006 Jul 21; 69(7):1055-64. PubMed ID: 16872144
    [Abstract] [Full Text] [Related]

  • 13. Fast generation of nonresonant and resonant optical rotatory dispersion curves with the help of circular dichroism calculations and Kramers-Kronig transformations.
    Rudolph M, Autschbach J.
    Chirality; 2008 Sep 21; 20(9):995-1008. PubMed ID: 18335484
    [Abstract] [Full Text] [Related]

  • 14. Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules.
    Autschbach J, Nitsch-Velasquez L, Rudolph M.
    Top Curr Chem; 2011 Sep 21; 298():1-98. PubMed ID: 21321799
    [Abstract] [Full Text] [Related]

  • 15. Ab initio calculation of optical rotatory dispersion (ORD) curves: a simple and reliable approach to the assignment of the molecular absolute configuration.
    Giorgio E, Viglione RG, Zanasi R, Rosini C.
    J Am Chem Soc; 2004 Oct 13; 126(40):12968-76. PubMed ID: 15469294
    [Abstract] [Full Text] [Related]

  • 16. Absolute configuration of natural cyclohexene oxides by time dependent density functional theory calculation of the optical rotation: the absolute configuration of (-)-sphaeropsidone and (-)-episphaeropsidone revised.
    Mennucci B, Claps M, Evidente A, Rosini C.
    J Org Chem; 2007 Aug 31; 72(18):6680-91. PubMed ID: 17683144
    [Abstract] [Full Text] [Related]

  • 17. Temperature dependence of the optical rotation in six bicyclic organic molecules calculated by vibrational averaging.
    Mort BC, Autschbach J.
    Chemphyschem; 2007 Mar 12; 8(4):605-16. PubMed ID: 17304606
    [Abstract] [Full Text] [Related]

  • 18. Determination of the absolute configuration of [3(2)](1,4)barrelenophanedicarbonitrile using concerted time-dependent density functional theory calculations of optical rotation and electronic circular dichroism.
    Stephens PJ, McCann DM, Devlin FJ, Cheeseman JR, Frisch MJ.
    J Am Chem Soc; 2004 Jun 23; 126(24):7514-21. PubMed ID: 15198598
    [Abstract] [Full Text] [Related]

  • 19. Assignment of the molecular absolute configuration through the ab initio Hartree-Fock calculation of the optical rotation: can the circular dichroism data help in reducing basis set requirements?
    Giorgio E, Minichino C, Viglione RG, Zanasi R, Rosini C.
    J Org Chem; 2003 Jun 27; 68(13):5186-92. PubMed ID: 12816475
    [Abstract] [Full Text] [Related]

  • 20. 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]

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