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148 related items for PubMed ID: 21280628

  • 1. Experimental, SOPPA(CCSD), and DFT analysis of substitutent effects on NMR 1JCF coupling constants in fluorobenzene derivatives.
    Vilcachagua JD, Ducati LC, Rittner R, Contreras RH, Tormena CF.
    J Phys Chem A; 2011 Feb 24; 115(7):1272-9. PubMed ID: 21280628
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  • 3. Qualitative study of substituent effects on NMR (15)N and (17)O chemical shifts.
    Contreras RH, Llorente T, Pagola GI, Bustamante MG, Pasqualini EE, Melo JI, Tormena CF.
    J Phys Chem A; 2009 Sep 10; 113(36):9874-80. PubMed ID: 19685922
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  • 4. Stereochemical dependence of NMR geminal spin-spin coupling constants.
    Contreras RH, Provasi PF, dos Santos FP, Tormena CF.
    Magn Reson Chem; 2009 Feb 10; 47(2):113-20. PubMed ID: 18991325
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  • 7. Analysis of the electronic origin of the 1JCH spin-spin coupling trend in 1-X-cyclopropanes: experimental and DFT study.
    Cunha Neto A, dos Santos FP, Contreras RH, Rittner R, Tormena CF.
    J Phys Chem A; 2008 Nov 20; 112(46):11956-9. PubMed ID: 18950144
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  • 8. Calculation and analysis of NMR spin-spin coupling constants.
    Cremer D, Gräfenstein J.
    Phys Chem Chem Phys; 2007 Jun 14; 9(22):2791-816. PubMed ID: 17538726
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  • 9. Prediction of water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) using correlation-consistent and polarization-consistent basis sets in the Kohn-Sham basis set limit.
    Kupka T.
    Magn Reson Chem; 2009 Mar 14; 47(3):210-21. PubMed ID: 19086009
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  • 10. Basis set convergence of indirect spin-spin coupling constants in the Kohn-Sham limit for several small molecules.
    Kupka T, Nieradka M, Stachów M, Pluta T, Nowak P, Kjær H, Kongsted J, Kaminsky J.
    J Phys Chem A; 2012 Apr 12; 116(14):3728-38. PubMed ID: 22401301
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  • 13. The analysis of NMR J-couplings of saturated and unsaturated compounds by the localized second order polarization propagator approach method.
    Zarycz N, Aucar GA.
    J Chem Phys; 2012 May 07; 136(17):174115. PubMed ID: 22583218
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  • 14. Can one assess the pi character of a C-C bond with the help of the NMR spin-spin coupling constants?
    Cremer D, Kraka E, Wu A, Lüttke W.
    Chemphyschem; 2004 Mar 19; 5(3):349-66. PubMed ID: 15067872
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  • 17. Spin-spin coupling constants transmitted through Ir-H...H-N dihydrogen bonds.
    Olejniczak M, Pecul M.
    Chemphyschem; 2009 Jun 02; 10(8):1247-59. PubMed ID: 19418508
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  • 18. Theoretical calculation of the NMR spin-spin coupling constants and the NMR shifts allow distinguishability between the specific direct and the water-mediated binding of a divalent metal cation to guanine.
    Sychrovský V, Sponer J, Hobza P.
    J Am Chem Soc; 2004 Jan 21; 126(2):663-72. PubMed ID: 14719966
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  • 19. Resolving an apparent discrepancy between theory and experiment: spin-spin coupling constants for FCCF.
    Del Bene JE, Provasi PF, Alkorta I, Elguero J.
    Magn Reson Chem; 2008 Nov 21; 46(11):1003-6. PubMed ID: 18792421
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