adsorption of no2 molecule on pristine and n-doped tio2 anatase nanoparticles have been studied using the density functional theory (dft) technique. the structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. the results show that, the adsor...

A fundamental challenge to the study of oxidative stress responses of Mycobacterium tuberculosis (Mtb) is to understand how the protective host molecules are sensed and relayed to control bacilli gene expression. The genetic response of Mtb to hypoxia and NO is controlled by the sensor kinases DosS and DosT and the response regulator DosR through activation of the dormancy/NO (Dos) regulon. How...

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...

We calculate energies of shallow donors confined in a rolled-up quantum well the presence electric field by solving numerically Schrödinger equation natural curvilinear coordinates. It is found that curves density states (DOSs) are very sensitive to variation donor position, geometry spiral and applied value. Novel results for dependencies donor’s dipole moment its polarizability on strength or...

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...

BaFe2As2 with transition-metal doping exhibits a variety of rich phenomena from the coupling of structure, magnetism, and superconductivity. Using density functional theory, we systematically compare the Fermi surfaces (FSs), formation energies (ΔEf), and densities of states (DOSs) of electron-doped Ba(Fe1−xMx)2As2 with M={Co,Ni,Cu,Zn} in tetragonal (I4/mmm) and orthorhombic (Fmmm) structures i...

density functional theory calculations were performed to investigate the interactions of nh3 molecules with tio2/mos2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. given the need to further comprehend the behavior of the nh3 molecules oriented between the tio2 nanoparticle and mos2 monolayer, we have geometrically optimized the complex systems ...