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Journal Abstract Search

532 related items for PubMed ID: 12203353

  • 21. Successful combination of computationally inexpensive GIAO 13C NMR calculations and artificial neural network pattern recognition: a new strategy for simple and rapid detection of structural misassignments.
    Sarotti AM.
    Org Biomol Chem; 2013 Aug 07; 11(29):4847-59. PubMed ID: 23779148
    [Abstract] [Full Text] [Related]

  • 22. Experimental and theoretical NMR study of selected oxocarboxylic acid oximes.
    Malek K, Vala M, Kozłowski H, Proniewicz LM.
    Magn Reson Chem; 2004 Jan 07; 42(1):23-9. PubMed ID: 14745813
    [Abstract] [Full Text] [Related]

  • 23. GIAO DFT 13C/15N chemical shifts in regioisomeric structure determination of fused pyrazoles.
    Chimichi S, Boccalini M, Matteucci A, Kharlamov SV, Latypov SK, Sinyashin OG.
    Magn Reson Chem; 2010 Aug 07; 48(8):607-13. PubMed ID: 20589725
    [Abstract] [Full Text] [Related]

  • 24. Accurate calculation, prediction, and assignment of 3He NMR chemical shifts of helium-3-encapsulated fullerenes and fullerene derivatives.
    Wang GW, Zhang XH, Zhan H, Guo QX, Wu YD.
    J Org Chem; 2003 Aug 22; 68(17):6732-8. PubMed ID: 12919041
    [Abstract] [Full Text] [Related]

  • 25. Molecular structure and vibrational and chemical shift assignments of 3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-(4H)-thione by DFT and ab initio HF calculations.
    Avci D, Atalay Y, Sekerci M, Dinçer M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Jul 22; 73(1):212-7. PubMed ID: 19264542
    [Abstract] [Full Text] [Related]

  • 26. Solution structure of succinylacetone, an unsymmetrical beta-diketone, as studied by 13C NMR and GIAO-DFT calculations.
    Bal D, Kraska-Dziadecka A, Gryff-Keller A.
    J Org Chem; 2009 Nov 20; 74(22):8604-9. PubMed ID: 19839628
    [Abstract] [Full Text] [Related]

  • 27. An NMR, IR and theoretical investigation of (1)H chemical shifts and hydrogen bonding in phenols.
    Abraham RJ, Mobli M.
    Magn Reson Chem; 2007 Oct 20; 45(10):865-77. PubMed ID: 17729232
    [Abstract] [Full Text] [Related]

  • 28. A joined theoretical-experimental investigation on the 1H and 13C NMR signatures of defects in poly(vinyl chloride).
    d'Antuono P, Botek E, Champagne B, Wieme J, Reyniers MF, Marin GB, Adriaensens PJ, Gelan JM.
    J Phys Chem B; 2008 Nov 27; 112(47):14804-18. PubMed ID: 18975894
    [Abstract] [Full Text] [Related]

  • 29. Modeling the (13)C chemical-shift tensor in organic single crystals by quantum mechanical methods: finite basis set effects.
    Sefzik TH, Fidler JM, Iuliucci RJ, Facelli JC.
    Magn Reson Chem; 2006 Mar 27; 44(3):390-400. PubMed ID: 16477672
    [Abstract] [Full Text] [Related]

  • 30. Quantum mechanical calculations of conformationally relevant 1H and 13C NMR chemical shifts of N-, O-, and S-substituted calixarene systems.
    Bifulco G, Riccio R, Gaeta C, Neri P.
    Chemistry; 2007 Mar 27; 13(25):7185-94. PubMed ID: 17566131
    [Abstract] [Full Text] [Related]

  • 31. A computationally feasible quantum chemical model for 13C NMR chemical shifts of PCB-derived carboxylic acids.
    Kolehmainen E, Tuppurainen K, Lanina SA, Sievänen E, Laihia K, Boyarskiy VP, Nikiforov VA, Zhesko TE.
    Chemosphere; 2006 Jan 27; 62(3):368-74. PubMed ID: 15992857
    [Abstract] [Full Text] [Related]

  • 32. Comparison of GIAO and CSGT for calculating (13) C and (15) N nuclear magnetic resonance chemical shifts of substituent neutral 5-aminotetrazole and 5-nitrotetrazole compounds.
    Li Y, Gao H, Zhang J, Li S, Zhou W.
    Magn Reson Chem; 2012 Jan 27; 50(1):16-21. PubMed ID: 22271300
    [Abstract] [Full Text] [Related]

  • 33. Predicting 9Be nuclear magnetic resonance chemical shielding tensors utilizing density functional theory.
    Plieger PG, John KD, Keizer TS, McCleskey TM, Burrell AK, Martin RL.
    J Am Chem Soc; 2004 Nov 10; 126(44):14651-8. PubMed ID: 15521785
    [Abstract] [Full Text] [Related]

  • 34. Theoretical investigation on 1H and 13C NMR chemical shifts of small alkanes and chloroalkanes.
    d'Antuono P, Botek E, Champagne B, Spassova M, Denkova P.
    J Chem Phys; 2006 Oct 14; 125(14):144309. PubMed ID: 17042592
    [Abstract] [Full Text] [Related]

  • 35. Simulation of 13C nuclear magnetic resonance spectra of lignin compounds using principal component analysis and artificial neural networks.
    Jalali-Heravi M, Masoum S, Shahbazikhah P.
    J Magn Reson; 2004 Nov 14; 171(1):176-85. PubMed ID: 15504698
    [Abstract] [Full Text] [Related]

  • 36. Experimental and quantum-chemical studies of 1H, 13C and 15N NMR coordination shifts in Pd(II) and Pt(II) chloride complexes with quinoline, isoquinoline, and 2,2'-biquinoline.
    Pazderski L, Tousek J, Sitkowski J, Kozerski L, Szłyk E.
    Magn Reson Chem; 2007 Dec 14; 45(12):1059-71. PubMed ID: 18044805
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  • 37. Theoretical investigation on multinuclear NMR chemical shifts of some tris(trifluoromethyl)boron complexes.
    Zhang J, Cai S, Chen Z.
    Magn Reson Chem; 2009 Aug 14; 47(8):629-34. PubMed ID: 19384915
    [Abstract] [Full Text] [Related]

  • 38. 13C GIAO DFT calculation as a tool for configuration prediction of N-O group in saturated heterocyclic N-oxides.
    Pohl R, Potmischil F, Dračínský M, Vaněk V, Slavětínská L, Buděšínský M.
    Magn Reson Chem; 2012 Jun 14; 50(6):415-23. PubMed ID: 22539412
    [Abstract] [Full Text] [Related]

  • 39. Assigning stereochemistry to single diastereoisomers by GIAO NMR calculation: the DP4 probability.
    Smith SG, Goodman JM.
    J Am Chem Soc; 2010 Sep 22; 132(37):12946-59. PubMed ID: 20795713
    [Abstract] [Full Text] [Related]

  • 40. Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: chemical shifts and nuclear quadrupole couplings in HXeCCH.
    Straka M, Lantto P, Räsänen M, Vaara J.
    J Chem Phys; 2007 Dec 21; 127(23):234314. PubMed ID: 18154389
    [Abstract] [Full Text] [Related]

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