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Journal Abstract Search

141 related items for PubMed ID: 15743219

  • 1. Calculation of Verdet constants with time-dependent density functional theory: implementation and results for small molecules.
    Krykunov M, Banerjee A, Ziegler T, Autschbach J.
    J Chem Phys; 2005 Feb 15; 122(7):074105. PubMed ID: 15743219
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  • 3. Density functional theory calculations of optical rotation: employment of ADZP and its comparison with other basis sets.
    Neto AC, Jorge FE.
    Chirality; 2007 Jan 15; 19(1):67-73. PubMed ID: 17089343
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  • 4. Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory.
    Krykunov M, Autschbach J.
    J Chem Phys; 2006 Jul 21; 125(3):34102. PubMed ID: 16863339
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  • 5. Vibrational corrections to magneto-optical rotation: a computational study.
    Mort BC, Autschbach J.
    J Phys Chem A; 2007 Jun 28; 111(25):5563-71. PubMed ID: 17539612
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  • 9. Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory.
    Ilias M, Saue T, Enevoldsen T, Jensen HJ.
    J Chem Phys; 2009 Sep 28; 131(12):124119. PubMed ID: 19791864
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  • 10. 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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  • 12. Implementation of a density functional theory-based method for the calculation of the hyperfine A-tensor in periodic systems with the use of numerical and Slater type atomic orbitals: application to paramagnetic defects.
    Kadantsev ES, Ziegler T.
    J Phys Chem A; 2008 May 15; 112(19):4521-6. PubMed ID: 18412322
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  • 13. Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and natural bond orbital analysis.
    Ye A, Patchkovskii S, Autschbach J.
    J Chem Phys; 2007 Aug 21; 127(7):074104. PubMed ID: 17718603
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  • 14. Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets.
    Watson MA, Handy NC, Cohen AJ, Helgaker T.
    J Chem Phys; 2004 Apr 22; 120(16):7252-61. PubMed ID: 15267634
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  • 15. H2O, H2, HF, F2 and F2O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-n and BHandH/XZP Kohn-Sham limits.
    Kupka T.
    Magn Reson Chem; 2009 Nov 22; 47(11):959-70. PubMed ID: 19681101
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  • 19. Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches.
    Aidas K, Møgelhøj A, Kjaer H, Nielsen CB, Mikkelsen KV, Ruud K, Christiansen O, Kongsted J.
    J Phys Chem A; 2007 May 24; 111(20):4199-210. PubMed ID: 17474726
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  • 20. Turbo charging time-dependent density-functional theory with Lanczos chains.
    Rocca D, Gebauer R, Saad Y, Baroni S.
    J Chem Phys; 2008 Apr 21; 128(15):154105. PubMed ID: 18433188
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