All Outputs (4)

Indium coverage of the Si(111)- 7×3 -In surface (2017)
Journal Article
Suzuki, T., Lawrence, J., Walker, M., Morbec, J., Blowey, P., Yagyu, K., …Costantini, G. (2017). Indium coverage of the Si(111)- 7×3 -In surface. Physical Review B, https://doi.org/10.1103/PhysRevB.96.035412

The indium coverage of the Si(111)-v7×v3-In surface is investigated by means of x-ray photoelectron spectroscopy and first-principles density functional theory calculations. Both experimental and theoretical results indicate that the In coverage is a... Read More about Indium coverage of the Si(111)- 7×3 -In surface.

Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory (2017)
Journal Article
Lage, M. R., Morbec, J. M., Santos, M. H., Carneiro, J. W. D. M., & Costa, L. T. (2017). Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory. Journal of Molecular Modeling, https://doi.org/10.1007/s00894-017-3251-x

The quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT) calculations were employed to investigate the structure and tautomeric equilibrium of epiclusianone, a polyisoprenylated benzophenone with interesting biological act... Read More about Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory.

Mechanical and electronic properties of SiC nanowires: An ab initio study (2017)
Journal Article
Oliveira, J., Morbec, J., & Miwa, R. (2017). Mechanical and electronic properties of SiC nanowires: An ab initio study. Journal of Applied Physics, 104302 - 104302. https://doi.org/10.1063/1.4977996

Using first-principles calculations, based on the density functional theory, we have investigated the mechanical and electronic properties of hydrogen-passivated 3C-, 2H-, 4H-, and 6H-SiC nanowires (NWs), analyzing the effects of the diameter on thes... Read More about Mechanical and electronic properties of SiC nanowires: An ab initio study.

The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface (2017)
Journal Article
Abreu Da Silva Morbec, J. M., & Kratzer, P. (2017). The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface. Journal of Chemical Physics, 034702 -034702. https://doi.org/10.1063/1.4973839

Using first-principles calculations based on density-functional theory (DFT), we investigated the effects of the van der Waals (vdW) interactions on the structural and electronic properties of anthracene and pentacene adsorbed on the Ag(111) surface.... Read More about The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface.