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365 related items for PubMed ID: 11968068

  • 1. 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]

  • 2. 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]

  • 3. 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 Aug 04; 17 Suppl():S52-64. PubMed ID: 15747317
    [Abstract] [Full Text] [Related]

  • 4. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.
    Champagne B, Botek E, Nakano M, Nitta T, Yamaguchi K.
    J Chem Phys; 2005 Mar 15; 122(11):114315. PubMed ID: 15839724
    [Abstract] [Full Text] [Related]

  • 5. 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]

  • 6. Ab initio calculations of nonlinear optical rotation by several small chiral molecules and by uridine stereoisomers.
    Qu W, Tabisz GC.
    J Chem Phys; 2006 May 14; 124(18):184305. PubMed ID: 16709104
    [Abstract] [Full Text] [Related]

  • 7. The limitations of Slater's element-dependent exchange functional from analytic density-functional theory.
    Zope RR, Dunlap BI.
    J Chem Phys; 2006 Jan 28; 124(4):044107. PubMed ID: 16460149
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  • 8. Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability.
    Suponitsky KY, Tafur S, Masunov AE.
    J Chem Phys; 2008 Jul 28; 129(4):044109. PubMed ID: 18681636
    [Abstract] [Full Text] [Related]

  • 9. Density functional theory calculations of optical rotation: employment of ADZP and its comparison with other basis sets.
    Neto AC, Jorge FE.
    Chirality; 2007 Jan 28; 19(1):67-73. PubMed ID: 17089343
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  • 12. Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations.
    Mosey NJ, Liao P, Carter EA.
    J Chem Phys; 2008 Jul 07; 129(1):014103. PubMed ID: 18624466
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  • 15. Determination of absolute configuration using ab initio calculation of optical rotation.
    Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Bortolini O, Besse P.
    Chirality; 2003 Jul 07; 15 Suppl():S57-64. PubMed ID: 12884375
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  • 18. Reassessment of methyl rotation barriers and conformations by correlated quantum chemistry methods.
    Del Rio A, Boucekkine A, Meinnel J.
    J Comput Chem; 2003 Dec 07; 24(16):2093-100. PubMed ID: 14531062
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  • 20. Ab initio and DFT study of the geometric structures and static dipole (hyper)polarizabilities of aromatic anions.
    Castellano O, Bermúdez Y, Giffard M, Mabon G, Cubillan N, Sylla M, Nguyen-Phu X, Hinchliffe A, Soscún H.
    J Phys Chem A; 2005 Nov 17; 109(45):10380-7. PubMed ID: 16833334
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