Browsing by Author "Vera, Leticia"
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Díaz Fleming, Guillermo; Golsio, Italo; Aracena, Andrés; Celis, Freddy; Vera, Leticia; Koch, Rainer; Campos Vallette, Marcelo (PERGAMON-ELSEVIER SCIENCE LTD, 2008-12-01)This paper reports a DFT modelling of SERS spectra for benzene and benzonitrile on the basis of a simple noncoordinate substrate-adsorbate model. Assignment of normal modes was obtained from internal force constants and ...
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Díaz Fleming, Guillermo; Golsio, Italo; Aracena, Andrés; Celis, Freddy; Vera, Leticia; Koch, Rainer; Campos Vallette, Marcelo (PERGAMON-ELSEVIER SCIENCE LTD, 2008-12-01)The SERS modelling of o-, m-, and p-methoxybenzonitrile has been performed following the same methodology that in Part I. Optimized structure obtained from DFT calculations in a B3LYP-LANL2DZ level of calculation shows ...