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Publications

  • Vibrational spectroscopy and quantum chemical studies of 1,6,7,12,13,18-hexaazatrinaphthylene and related compounds

    Authors
    Keith Gordon, G. David, T.J. Walsh
    Journal
    Spectrochimica Acta
    Year
    2009
    The spectral properties of 1,6,7,12,13,18-hexaazatrinaphthylene (HATN) and a number of related compounds are modeled using density functional theory, B3LYP. The calculations predict the frequencies wi... REGISTER NOW TO SEE MORE
  • Ab initio study of surface acid-base reactions. the case of molecular and dissociative adsorption of ammonia on the (011) surface of rutile TiO 2

    Authors
    Hicham Idriss, P.R. McGill
    Journal
    Langmuir
    Year
    2008
    The interaction of ammonia molecules with Lewis acid centers (Ti 4+ metal ions) of the (011) surface of rutile TiO2 is investigated by density functional theory in order to understand, from first prin... REGISTER NOW TO SEE MORE
  • Carbon-carbon bond formation on model titanium oxide surfaces: Identification of surface reaction intermediates by high-resolution electron energy loss spectroscopy

    Authors
    Hicham Idriss, Y. Wang, C. Woll, H. Qiu
    Journal
    Journal of Physical Chemistry C
    Year
    2008
    The interaction of CH2O with perfect and defective TiO 2(110) surfaces (produced by overannealing and Ar ion sputtering methods) was studied by thermal desorption spectroscopy, high-resolution electro... REGISTER NOW TO SEE MORE
  • Characterizing an amorphous system exhibiting trace crystallinity: A case study with saquinavir

    Authors
    Keith Gordon, C.J. Strachan, T. Rades, A. Heinz, F. Atassi
    Journal
    Crystal Growth and Design
    Year
    2008
    In this study, the ability of different analytical techniques to detect and characterize trace crystallinity in amorphous saquinavir was compared and the same techniques were used to investigate diffe... REGISTER NOW TO SEE MORE

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