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518 related items for PubMed ID: 17129092

  • 1. 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]

  • 2. Time dependent density functional theory modeling of specific rotation and optical rotatory dispersion of the aromatic amino acids in solution.
    Kundrat MD, Autschbach J.
    J Phys Chem A; 2006 Nov 30; 110(47):12908-17. PubMed ID: 17125308
    [Abstract] [Full Text] [Related]

  • 3. 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 30; 20(9):995-1008. PubMed ID: 18335484
    [Abstract] [Full Text] [Related]

  • 4. Kramers-Kronig transformation for optical rotatory dispersion studies.
    Polavarapu PL.
    J Phys Chem A; 2005 Aug 18; 109(32):7013-23. PubMed ID: 16834064
    [Abstract] [Full Text] [Related]

  • 5. 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]

  • 6. Calculation of optical rotatory dispersion and electronic circular dichroism for tris-bidentate groups 8 and 9 metal complexes, with emphasis on exciton coupling.
    Rudolph M, Autschbach J.
    J Phys Chem A; 2011 Mar 31; 115(12):2635-49. PubMed ID: 21375228
    [Abstract] [Full Text] [Related]

  • 7. Observation and calculation of vibrational circular birefringence: a new form of vibrational optical activity.
    Lombardi RA, Nafie LA.
    Chirality; 2009 Mar 31; 21 Suppl 1():E277-86. PubMed ID: 20034018
    [Abstract] [Full Text] [Related]

  • 8. 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
    [Abstract] [Full Text] [Related]

  • 9. Kramers-Kronig transformation of experimental electronic circular dichroism: application to the analysis of optical rotatory dispersion in dimethyl-L-tartrate.
    Polavarapu PL, Petrovic AG, Zhang P.
    Chirality; 2006 Sep 09; 18(9):723-32. PubMed ID: 16856171
    [Abstract] [Full Text] [Related]

  • 10. Study on the absolute configuration of levetiracetam via density functional theory calculations of electronic circular dichroism and optical rotatory dispersion.
    Li L, Si YK.
    J Pharm Biomed Anal; 2011 Nov 01; 56(3):465-70. PubMed ID: 21794998
    [Abstract] [Full Text] [Related]

  • 11. 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
    [Abstract] [Full Text] [Related]

  • 12. Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions.
    Norman P, Ruud K, Helgaker T.
    J Chem Phys; 2004 Mar 15; 120(11):5027-35. PubMed ID: 15267368
    [Abstract] [Full Text] [Related]

  • 13. Nonresonant optical activity of isolated organic molecules.
    Wilson SM, Wiberg KB, Cheeseman JR, Frisch MJ, Vaccaro PH.
    J Phys Chem A; 2005 Dec 29; 109(51):11752-64. PubMed ID: 16366625
    [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 Dec 29; 298():1-98. PubMed ID: 21321799
    [Abstract] [Full Text] [Related]

  • 15. Computing chiroptical properties with first-principles theoretical methods: background and illustrative examples.
    Autschbach J.
    Chirality; 2009 Dec 29; 21 Suppl 1():E116-52. PubMed ID: 20014411
    [Abstract] [Full Text] [Related]

  • 16. 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]

  • 17. Calculations of vibrationally resonant sum- and difference-frequency-generation spectra of chiral molecules in solutions: three-wave-mixing vibrational optical activity.
    Choi JH, Cheon S, Cho M.
    J Chem Phys; 2010 Feb 21; 132(7):074506. PubMed ID: 20170236
    [Abstract] [Full Text] [Related]

  • 18. Time dependent density functional theory modeling of chiroptical properties of small amino acids in solution.
    Kundrat MD, Autschbach J.
    J Phys Chem A; 2006 Mar 23; 110(11):4115-23. PubMed ID: 16539437
    [Abstract] [Full Text] [Related]

  • 19. 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]

  • 20. Femtosecond spectral interferometry of optical activity: theory.
    Rhee H, Ha JH, Jeon SJ, Cho M.
    J Chem Phys; 2008 Sep 07; 129(9):094507. PubMed ID: 19044877
    [Abstract] [Full Text] [Related]

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