Cerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,

Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S

The Assignment model is a mathematical model that aims to express a real problem facing factories and companies which is characterized by the guarantee of its activity in order to make the appropriate decision to get the best allocation of machines or jobs or workers on machines in order to increase efficiency or profits to the highest possible level or reduce costs or time To the extent possible, and in this research has been using the method of labeling to solve the problem of the fuzzy assignment of real data has been approved by the tire factory Diwaniya, where the data included two factors are the factors of efficiency and cost, and was solved manually by a number of iterations until reaching the optimization solution,

In this work the structural, electrical and optical Properties of CuO semiconductor films had been studied, which prepared at three thickness (100, 200 and 500 nm) by spray pyrolysis method at 573K substrate temperatures on glass substrates from 0.2M CuCl2•2H2O dissolved in alcohol. Structural Properties shows that the films have only a polycrystalline CuO phase with preferential orientation in the (111) direction, the dc conductivity shows that all films have two activation energies, Ea1 (0.45-0.66 eV) and Ea2 (0.055-.0185 eV), CuO films have CBH (Correlated Barrier Hopping) mechanism for ac-conductivity. The energy gap between (1.5-1.85 eV).

In this research we solved numerically Boltzmann transport equation in order to calculate the transport parameters, such as, drift velocity, W, D/? (ratio of diffusion coefficient to the mobility) and momentum transfer collision frequency ?m, for purpose of determination of magnetic drift velocity WM and magnetic deflection coefficient ? for low energy electrons, that moves in the electric field E, crossed with magnetic field B, i.e; E×B, in the nitrogen, Argon, Helium and it's gases mixtures as a function of: E/N (ratio of electric field strength to the number density of gas), E/P300 (ratio of electric field strength to the gas pressure) and D/? which covered a different ranges for E/P300 at temperatures 300°k (Kelvin). The results show