Ab – initio density function theory (DFT) calculations coupled with Large Unit Cell (LUC) method were carried out to evaluate the electronic structure properties of III-V zinc blend (GaAs). The nano – scale that have dimension (1.56-2.04)nm. The Gaussian 03 computational packages has been employed through out this study to compute the electronic properties include lattice constant, energy gap, valence and conduction band width, total energy, cohesive energy and density of state etc. Results show that the total energy and energy gap are decreasing with increase the size of nano crystal . Results revealed that electronic properties converge to some limit as the size of LUC increase .

    Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, dipole moment hybrid, molecular weight, heat of formation and zero-point energy of 60 normal and branched alkanes were examined using topology molecular indices. All the electronic properties were calculated using semi-empirical self-consistent molecular orbital theory. The relationship of electronic calculation properties with seven models of topology indices based on degree and/or distance were obtained in terms of their correlation, regression and principal component analysis. Most of the properties were well-modelled (r² > 0.82) by topology molecular indices except the dipole moment point-charge and hybrid. The PCA resulted

The research seeks to identify the comprehensive electronic banking system and the role of the auditor in light of the customer's application of electronic systems that depend on the Internet in providing its services, as a proposed audit program has been prepared in accordance with international auditing controls and standards based on the study of the customer's environment and the analysis of external and internal risks in the light of financial and non-financial indicators, the research reached a set of conclusions, most notably, increasing the dependence of banks on the comprehensive banking system for its ability to provide new and diverse banking services, The researcher suggested several recommendations, the most important of whi

In this work, the effects of x-value on electrical and optical properties was studied for the two dimensional (2D)GaAs_1-xP_xstructure by applying the density functional theory.We found that the gallium arsenide(GaAs) and gallium phosphide(GaP) monolayers are bound to each other, while the charge transfer between these two materialsleads to tuning the band gap value between 1.5 eV for GaAs to 2.24 eV for GaP. The density of state, band structure, and optical properties are investigated in this paper.

DFT (3-21G, 6-31G and 6-311G/ B3LYP) and Semi-empirical PM3 methods were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) of the Tri-rings layer (6,0) Zigzag single wall carbon nanotube (SWCNT) at their equilibrium geometries which was found to have D6h symmetry point group with C-C bond alternation in all tube rings.as well as mono ring layer. Assignments of the modes of vibration were done depending on the pictures of their modes applying by Gaussian 03 program. The whole relations for the vibration modes were also done including (CH stretching, CC stretching, deformation in plane of the molecule (δCH, δring and δCCC), deformation out of plane of the molecule (CH and

This study aimed to study the inhibition activity of purified bacteriocin produced from the local isolation Lactococcuslactis ssp. lactis against pathogenic bacteria species isolated from clinical samples in some hospitals Baghdad city. Screening of L. lactis ssp. Lactis and isolated from the intestines fish and raw milk was performed in well diffusion method. The results showed that L. lactis ssp. lactis (Lc4) was the most efficient isolate in producing the bacteriocin as well observed inhibitory activity the increased that companied with the concentration, the concentration of the twice filtrate was better in obtaining higher inhibition diameters compared to the one-fold concentration. The concentrate

Drilling deviated wells is a frequently used approach in the oil and gas industry to increase the productivity of wells in reservoirs with a small thickness. Drilling these wells has been a challenge due to the low rate of penetration (ROP) and severe wellbore instability issues. The objective of this research is to reach a better drilling performance by reducing drilling time and increasing wellbore stability.

In this work, the first step was to develop a model that predicts the ROP for deviated wells by applying Artificial Neural Networks (ANNs). In the modeling, azimuth (AZI) and inclination (INC) of the wellbore trajectory, controllable drilling parameters, unconfined compressive strength (UCS), formation

Drilling deviated wells is a frequently used approach in the oil and gas industry to increase the productivity of wells in reservoirs with a small thickness. Drilling these wells has been a challenge due to the low rate of penetration (ROP) and severe wellbore instability issues. The objective of this research is to reach a better drilling performance by reducing drilling time and increasing wellbore stability.

In this work, the first step was to develop a model that predicts the ROP for deviated wells by applying Artificial Neural Networks (ANNs). In the modeling, azimuth (AZI) and inclination (INC) of the wellbore trajectory, controllable drilling parameters, unconfined compressive strength (UCS), formation