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Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study
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In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can be used to attract oxygen atoms from NO2 and change the resistivity of the hybrid. The combined reduction of oxygen from NO2 and NO can give a very high value of the Gibbs free energy of reaction that explains the ppb level sensitivity of the ZnO/rGO hybrid. The dissociation of NO2 in the air reduces the sensitivity of the ZnO/rGO hybrid at temperatures higher than 300 ̊C.

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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Tue Aug 22 2023
Journal Name
Karbala International Journal Of Modern Science
Biogenesis Synthesis of ZnO NPs: Its adsorption and photocatalytic activity for removal of acid black 210 dye
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Abstract This study investigated the treatment of textile wastewater contaminated with Acid Black 210 dye (AB210) using zinc oxide nanoparticles (ZnO NPs) through adsorption and photocatalytic techniques. ZnO NPs were synthesized using a green synthesis process involving eucalyptus leaves as reducing and capping agents. The synthesized ZnO NPs were characterized using UV-Vis spectroscopy, SEM, EDAX, XRD, BET, Zeta potential, and FTIR techniques. The BET analysis revealed a specific surface area and total pore volume of 26.318 m2/g. SEM images confirmed the crystalline and spherical nature of the particles, with a particle size of 73.4 nm. A photoreactor was designed to facilitate the photo-degradation process. The study investigated the inf

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Publication Date
Thu Jan 30 2020
Journal Name
Neuroquantology
HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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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

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Publication Date
Sun Mar 26 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Formulation and Evaluation of Ezetimibe Nanoparticles
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The aim of this study is to formulate and evaluate ezetimibe nanoparticles using solvent antisolvent technology. Ezetimibe is a practically water-insoluble drug which acts as a lipid lowering drug that selectively inhibits the intestinal absorption of cholesterol and related phytosterols. Ezetimibe prepared as nano particles in order to improve its solubility and dissolution rate.

Thirty formulas were prepared and different stabilizing agents were used with different concentrations such as poly vinyl pyrrolidone (PVPK-30), poly vinyl alcohol (PVA), hydroxy propyl methyl cellulose E5 (HPMC), and poloxamer. The ratios of drug to stabilizers used to prepare the nanoparticles were 1: 2, 1:3 and 1:4.

The prepared nanoparticles

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Publication Date
Sun Dec 04 2011
Journal Name
Baghdad Science Journal
Development of Embryo Gas Bladder in mosquito fish Gambusia affinis
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2 - 5,5 cm mosquito fishes (Gambusia affinis) were collected from brooks of Baghdad university . This study aimed to identify the histological structure and embryonic development of the gas bladder . The results revealed that the gas bladder of the adult fish consists of single chamber, paraphysoclistous , and its wall consist of three layers. The primordium of the gas bladder appears in 2,5 mm fish embryo as an evagination from the right side of endoderm of foreguts wall. This primordium consists of two thecae, inner, is simple columnar epithelium and outer originates from undifferentiated mesoderm. Simultaneously with the appearance of gas gland in the ventral side of the sac in 4 mm embryo, morphological and histological chan

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Publication Date
Tue Mar 20 2018
Journal Name
Offshore Technology Conference Asia
Prediction of Hydrate Phase Equilibrium Conditions for Different Gas Mixtures
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Abstract<p>Gas hydrate formation poses a significant threat to the production, processing, and transportation of natural gas. Accurate predictions of gas hydrate equilibrium conditions are essential for designing the gas production systems at safe operating conditions and mitigating the problems caused by hydrates formation. A new hydrate correlation for predicting gas hydrate equilibrium conditions was obtained for different gas mixtures containing methane, nitrogen and carbon dioxide. The new correlation is proposed for a pressure range of 1.7-330 MPa, a temperature range of 273-320 K, and for gas mixtures with specific gravity range of 0.553 to 1. The nonlinear regression technique was applie</p> ... Show More
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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Preparation of polymer thin film using as NH3 gas Sensor
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Polyaniline organic Semiconductor polymer thin films have been prepared by oxidative polymerization at room temperature, this polymer was deposited on glass substrate with thickness 900nm, FTIR spectra was tested , the structural,optical and electrical properties were studied through XRD ,UV-Vis ,IR measurements ,the results was appeared that polymer thin film sensing to NH3 gas.

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Publication Date
Mon Apr 06 2020
Journal Name
Bmc Oral Health
The reliability of surgeons to avoid traumatic insertion of dental implants into high-risk regions: a panoramic radiograph study
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Abstract<sec> <title>Background

The posterior regions of the jaws usually represent a significant risk for implant surgery. A non-valid assessment of the available bone height may lead to either perforation of the maxillary sinus floor or encroachment of the inferior alveolar nerve and consequently to implant failure. This study aimed to evaluate the reliability of surgeon’s decision in appraising the appropriate implant length, in respect to vital anatomical structures, using panoramic radiographs.

Methods

Only implants that are inserted in relation to the maxillary sinus (MS) or the mandibular canal (MC) were enrolled

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Publication Date
Tue Mar 03 2020
Journal Name
International Journal Of Psychosocial Rehabilitation
A Study of Some Biochemical Variables and Functional Indicators and Their Relationship to the Achievement of 200m Young Runners
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ES Hussein

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Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
A comparative study to determine the nature of the eye lens protein in the two types of birds Iraqi
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The study showed significant differences between the average weight lens and the average amount protein in the lens between that Kestrel Falco tinnunculus L. and the Collared Dove Streptopelia decaocto F. , also the study electrical migration of lens proteins having one bundle of crystalline –? in Kestrel compared with three bundles in Collared Dove, two bundles of crystalline – ? in both , and crystalline – ? appeared as one bundle in both birds.

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