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Journal Abstract Search

324 related items for PubMed ID: 18198852

  • 1.
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  • 2. 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; 17 Suppl():S52-64. PubMed ID: 15747317
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  • 3. Ab initio determination of optical rotatory dispersion in the conformationally flexible molecule (R)-epichlorohydrin.
    Tam MC, Crawford TD.
    J Phys Chem A; 2006 Feb 16; 110(6):2290-8. PubMed ID: 16466267
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  • 4. 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
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  • 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 10; 19(1):67-73. PubMed ID: 17089343
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  • 6. 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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  • 7. 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]

  • 8. Ab initio optical rotatory dispersion and electronic circular dichroism spectra of (S)-2-chloropropionitrile.
    Kowalczyk TD, Abrams ML, Crawford TD.
    J Phys Chem A; 2006 Jun 22; 110(24):7649-54. PubMed ID: 16774210
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  • 9. 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]

  • 10. Determination of absolute configuration using optical rotation calculated using density functional theory.
    Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Rosini C.
    Org Lett; 2002 Dec 26; 4(26):4595-8. PubMed ID: 12489938
    [Abstract] [Full Text] [Related]

  • 11. Ab initio prediction of optical rotation: comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes.
    Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ.
    Chirality; 2002 May 05; 14(4):288-96. PubMed ID: 11968068
    [Abstract] [Full Text] [Related]

  • 12. Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide.
    Kongsted J, Pedersen TB, Jensen L, Hansen AE, Mikkelsen KV.
    J Am Chem Soc; 2006 Jan 25; 128(3):976-82. PubMed ID: 16417389
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  • 14. Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane.
    Tam MC, Russ NJ, Crawford TD.
    J Chem Phys; 2004 Aug 22; 121(8):3550-7. PubMed ID: 15303920
    [Abstract] [Full Text] [Related]

  • 15. 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
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  • 20. 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]

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