Browsing by Author "Koch, Rainer"
Now showing items 1-4 of 4
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Carrasco, E. A.; Campos, M.; Clavijo Campos, Ernesto; Leyton, Patricio; Díaz, G.; Koch, Rainer (ELSEVIER SCIENCE BV, 2005-03-17)The interaction of 6-nitrochrysene with silver clusters has been modelled by using density functional theory calculations DFT. The chemical adsorption through the nitro group and the corresponding molecular orientation of ...
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Díaz Fleming, Guillermo; Koch, Rainer; Campos Vallette, Marcelo (PERGAMON-ELSEVIER SCIENCE LTD, 2006-11)An extensive computational study of thiophene-2-aldehyde conformers syn and anti has been carried out using density functional (DFT). From these calculations, B3LYP/6-31G(d) has been chosen as it produces results remarkably ...
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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 ...