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153 related items for PubMed ID: 15741126

  • 1. Conformational analysis and comparison between theoretical and experimental vibration spectra for isocyanate species on Ag/Al2O3 catalyst.
    Gao H, He H.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Apr; 61(6):1233-8. PubMed ID: 15741126
    [Abstract] [Full Text] [Related]

  • 2. Theoretical and experimental study on formation and adsorption of enolic species on Ag-Pd/Al2O3 catalyst.
    Gao H, He H, Feng Q, Wang J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2005 Oct; 61(13-14):3117-23. PubMed ID: 16165062
    [Abstract] [Full Text] [Related]

  • 3. A comparative DFT study of the structure and vibration spectra of the intermediate of the OCS heterogeneous reaction.
    Gao H, Yang Y, Liu L.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb; 86():115-9. PubMed ID: 22055556
    [Abstract] [Full Text] [Related]

  • 4. The vibrational spectra, assignments and ab initio/DFT analysis for 3-chloro, 4-chloro and 5-chloro-2-methylphenyl isocyanates.
    Doddamani SB, Ramoji A, Yenagi J, Tonannavar J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2007 May; 67(1):150-9. PubMed ID: 16942913
    [Abstract] [Full Text] [Related]

  • 5. Density functional theory (DFT) and DRIFTS investigations of the formation and adsorption of enolic species on the Ag/Al2O3 surface.
    Gao H, He H, Yu Y, Feng Q.
    J Phys Chem B; 2005 Jul 14; 109(27):13291-5. PubMed ID: 16852657
    [Abstract] [Full Text] [Related]

  • 6. Experimental and theoretical studies of surface nitrate species on Ag/Al2O3 using DRIFTS and DFT.
    Zhang X, He H, Gao H, Yu Y.
    Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec 15; 71(4):1446-51. PubMed ID: 18524669
    [Abstract] [Full Text] [Related]

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  • 8. Conformational analysis and comparison between theoretical and experimental vibrational spectra for chloroacetyl isocyanate.
    Badawi HM, Förner W.
    Spectrochim Acta A Mol Biomol Spectrosc; 2003 Jan 15; 59(2):335-44. PubMed ID: 12685908
    [Abstract] [Full Text] [Related]

  • 9. Quantum chemical and vibrational investigation of sodium exchanged gamma-alumina surfaces.
    Digne M, Raybaud P, Sautet P, Guillaume D, Toulhoat H.
    Phys Chem Chem Phys; 2007 May 28; 9(20):2577-82. PubMed ID: 17508090
    [Abstract] [Full Text] [Related]

  • 10. Theory analysis of mass spectra of long-chain isocyanates.
    Liu D, Hao C, Zhang H, Qiao W, Li Z, Yu G, Yan K, Guo Y, Cheng L.
    Rapid Commun Mass Spectrom; 2008 Jul 28; 22(13):2109-14. PubMed ID: 18523980
    [Abstract] [Full Text] [Related]

  • 11. Structural, elastic, vibrational and electronic properties of amorphous Al2O3 from ab initio calculations.
    Davis S, Gutiérrez G.
    J Phys Condens Matter; 2011 Dec 14; 23(49):495401. PubMed ID: 22101197
    [Abstract] [Full Text] [Related]

  • 12. Experimental and CIS, TD-DFT, ab initio calculations of visible spectra and the vibrational frequencies of sulfonyl azide-azoic dyes.
    Teimouri A, Chermahini AN, Taban K, Dabbagh HA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2009 Mar 14; 72(2):369-77. PubMed ID: 19042151
    [Abstract] [Full Text] [Related]

  • 13. Analysis of vibrational spectra of 4-amino-2,6-dichloropyridine and 2-chloro-3,5-dinitropyridine based on density functional theory calculations.
    Krishnakumar V, Dheivamalar S, Xavier RJ, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Sep 14; 65(1):147-54. PubMed ID: 16330246
    [Abstract] [Full Text] [Related]

  • 14. Vibration and DFT analysis of 2-methyl-3-nitrophenyl isocyanate and 4-methyl-2-nitrophenyl isocyanate.
    Tonannavar J, Prasannakumar S, Savanur J, Yenagi J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Sep 14; 95():120-7. PubMed ID: 22617217
    [Abstract] [Full Text] [Related]

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  • 17. Structures and vibrational frequencies of 2-hydroxy-3-methoxy-5-nitrobenzaldehyde and 2-methoxy-1-naphthaldehyde based on density functional theory calculations.
    Krishnakumar V, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2006 Feb 14; 63(2):464-76. PubMed ID: 15990355
    [Abstract] [Full Text] [Related]

  • 18. Acryloyl chloride and acryloyl isocyanate (CH2=CHC(O)X, X = Cl, NCO): a HeI photoelectron spectroscopy and theoretical study.
    Ge M, Ma C, Xue W.
    J Phys Chem A; 2009 Apr 02; 113(13):3108-15. PubMed ID: 19265393
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  • 20. 2-Methoxyphenyl isocyanate and 2-Methoxyphenyl isothiocyanate: conformers, vibration structure and multiplet Fermi resonance.
    Yenagi J, Nandurkar AR, Tonannavar J.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun 02; 91():261-8. PubMed ID: 22381801
    [Abstract] [Full Text] [Related]

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