The linear dynamical properties of the graphene by means of density matrix method and perturbation theory are discussed.
The structural, electronic, and mechanical properties of Imma-carbon were investigated by means of density functional theory (DFT).
The adsorption of hydrogen peroxide on pristine and modified graphene sheets is studied by means of density functional theory calculations.
By means of density functional theory computations, Chen et al. have been systematically investigated the stability and magnetic and electronic properties of MoS2 nanoribbons [14, 15].
The possible pathways for silicon dioxide (SiO2) ALD using silicon tetrachloride (SiCl4) and water (H2O) without a catalyst have been investigated by means of density functional theory calculations.
Here, for the first time we investigate the CO2 adsorption on C3N nanosheet with different charge states by means of density functional theory calculations.
By means of density functional theory calculations, we systematically examined the effect of external electric field on the bandgap of different stacking WS2 bilayer.
The energy and electronic properties of the obtained nanostructures have been analyzed by means of density functional theory and nonorthogonal tight-binding model considering Landauer-Büttiker formalism.
This aspect has been analyzed by means of density functional theory calculations (DFT), molecular electrostatic potential (MEP) tool and Bader's theory of "atoms in molecules".
This different behavior has been analyzed by means of density functional theory (DFT) calculations including the latest available correction for dispersion (D3).
Structural and electronic properties of composite Ti-nanowires/single wall carbon nanotubes ((6,0) and (10,0)) (SWNT) were evaluated by means of density functional theory computations.
