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 .

Electronic University Library: Reality and Ambition Case Study Central Library of Baghdad University

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

The cost-effective carbon cross-linked Y zeolite nanocrystals composite (NYC) was prepared using an eco-friendly substrate prepared from bio-waste and organic adhesive at intermediate conditions. The green synthesis method dependent in this study assures using chemically harmless compounds to ensure homogeneous distribution of zeolite over porous carbon. The greenly prepared cross-linked composite was extensively characterized using Fourier transform infrared, nitrogen adsorption/desorption, Field emission scanning electron microscope, Dispersive analysis by X-ray, Thermogravimetric analysis, and X-ray diffraction. NYC had a surface area of 176.44 m2/g, and a pore volume of 0.0573 cm3/g. NYC had a multi-function nature, sustained at a long-

This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d o

Background: Head and neck squamous cell carcinoma is the sixth most common cancer world wide. Despite greater emphasis on multi-modality therapy including surgery, radiation and chemotherapy, advanced stage head and neck squamous cell carcinoma continues to have poor 5-year survival rates (0-40%) that have not significantly improved in the last (30) years. To improve outcomes for this deadly disease , It is required a better understanding of the mechanisms underlying head and neck squamous cell carcinoma tumor growth, metastasis, and treatment resistance. This study evaluates the Immunohistochemical expression of E-cadherin and CD44 adhesion molecules in OSCC and to correlate the expression of either marker with each other, with lymph node

The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa

Background: Recent implant surgical approach aims to cause less trauma, invasiveness and pain as much as possible and to reduce patient and surgeon discomfort, time of surgery and time needed for functional implant loading. Flapless surgical techniques considered recently as one of the most popular techniques that may achieve these aims especially enhancing osseointegration and subsequently implant stability within less time than the traditional flapped surgical technique. So this study aimed to make a comparison between flapped and flapless surgical techniques in resulted implant stability according to resonance frequency analysis RFA and in duration of surgical operation. Materials and methods: A total of 26 patients with 41 implants (o