Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics.

Molecular modeling techniques are used to describe the process of interaction between nanotubes and the main structures of the Covid-19 virus: the envelope protein, the main protease, and the Spike glycoprotein. Molecular docking studies show that the ligands have interaction characteristics capable of adsorbing the structures. Molecular dynamics simulations provide information on the mean squared deviation of atomic positions ​​between 0.

Electronic and transport properties of new carbon nanoribbons with 5-8-5 carbon rings: tuning stability by the edge shape effect.

We predicted the existence of five carbon nanoribbons based on POPGraphene, by first-principles calculations. We investigated the role of the shape of the edges in stability, structural, electronic, and transport properties. Density functional theory (DFT) was implemented to relax the unit cell nanoribbons, and DFT combined with non-equilibrium Greens functions was used to obtain the transport properties of molecular devices.

Stability, edge passivation effect, electronic and transport properties of POPGraphene nanoribbons.

POPGraphene is a theoretically predicted 2D carbon allotrope which presents a unit cell with 5-8-5 carbon rings. It presents metallic behavior and has a low diffusion energy barrier, which suggests applications as an anode material in batteries. Motivated by the fact that nanoribbons present different properties to their 2D counterparts, in this work two kinds of POPGraphene nanoribbons were proposed, with (POPGNRH) and without (POPGNR) hydrogen edge passivation, and their electronic and transport properties were investigated, in order to characterize them and verify the influence of hydrogen edge passivation.

Electron scattering processes in steroid molecules via NEGF-DFT: The opening of conduction channels by central oxygen.

We present a careful analysis of the electron transport in a variety of steroid derivatives attached among Au (111) electrodes. Our discussion is based on the non-equilibrium Green's function formalism coupled to the density functional theory, as well as appropriate parameters, such as the current-voltage behavior, differential conductance, rectification ratio, transmittance, the projected density of states, and the corresponding eigenchannels. The systems investigated present antagonistic features.