Wiliam Ferreira da Cunha

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By means of Density functional theory and time-dependent density functional theory calculations, we present a comprehensive investigation on the influence of different functional schemes on(More)
The Kr-CH3OH (Krypton-Methanol) system has several technological applications, such as the determination of diffusivity coefficients, their use in the development of detectors and combustion(More)
Electronic and vibrational properties of different single-walled carbon nanotubes (SWNTs) interacting with a CO2 molecule are investigated through the use of density functional theory (DFT)(More)