Electronic properties including (bond length, energy gap, HOMO, LUMO and density of state) as well as spectroscopic properties such like infrared, Raman scattering, force constant, reduced mass and longitu- dinal optical mode as a function of frequency are based on size and concentration of the molecular and nanostructures of aluminum nitride ALN, boron nitride BN and AlxB7-XN7 as nanotubes has calculated using Ab –initio approximation method dependent on density functional theory and generalized gradient approximation. The geometrical structure are calculated by using Gauss view 05 as a complementary program. Shows the energy gap of ALN, BN and AlxB7-XN7 as a function of the total number of atoms , start from smallest molecule to reached

Color is one of the most important elements involved and contributing mainly to designs and visual works, whether they are fixed or mobile, for internal spaces through what color gives it the possibilities on the physical and intellectual level, if the process is linked to the functional performance or the aesthetic value, which is thus included within the system of processors and basic works in Designing the interior spaces and highlighting the functional and aesthetic aspects of them through the executed designs that are linked to certain techniques and mechanisms. Therefore, they are processed according to the references and pressure structures or the creation and modern dealing with materials and designs to implement operations in hi

The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies

  The study aimed to highlight the reality of the functional pressures with its dimensions (role ambiguity, role conflict, role burden, glass ceiling, and discrimination in composition). The researchers also relied on the questionnaire as a essential tool for data collection. The field study was conducted at the University of Mohammed Khiedr - Biskra -, the study was conducted on the basis of the total survey, which included all the workers of the 6 faculties of Biskra University (523 female employees).

     After the analyzing of the data using the version 21 of the statistical program Spss, The study reached a number of results, the most of them is the low level of the functiona

In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban

This study was conducted in the Department of Employment and Loans at the Ministry of Labor and Social Affairs to indicate the importance and impact of both the empowerment and the functional flexibility in evaluating the performance of the employees. To achieve the objectives of the study, the data was collected through a questionnaire form designed for this purpose based on previous studies. Data obtained for a significant evaluation of the relationship between the components of both the empowerment and the functional flexibility with the components of the evaluation and determining the degree of importance of each component of both the empowerment and functional flexibility for the components of the evaluation by the extractio

The research aims to test the effect of the behavioral factors (intangible) represented by an explanatory variable represented by organizational silence and a responsive variable of quality of Function life. The problem was the negative effects of the organizational silence on the morale of the employees and consequently their performance and the quality of function life. To collect the data and information needed to measure the two variables of research conducted in the health center / Sulaikh by taking a sample of (40) employees to test the hypotheses of research through the survey of their views, using statistical tools non parametric using the program. The most important recommendations were the establishment of training workshops fo

The activation and reaction energies of the C-C and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The C-C bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡C- acetylenic fragments. The activation energy values of the C-C reactions are greater than 190.00 kcal/mol for all bonds, those for the C-H bonds are greater than 160.00 kcal/mol. The reaction energy values for the C-C bonds range between 56.497 to 191.503 kcal/mol. As for the C-H cleavage rea

A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut

Constitutional Review of 1992 and 1996 and the role of the Party of Progress and Socialism