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Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Global Pharma Technology
Calculation of Stabilization Energy of Tetrahedrane with its Nitrogen Substituted Derivatives by DFT Method and Driving an Empirical Relation Connect it with Charge Functions of the Molecule
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In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
The Effect of Annealing on The Structural and Optical Properties of Copper Oxide Thin Films Prepared by SILAR Method
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Copper oxide thin films were deposited on glass substrate using Successive Ionic Layer Adsorption and Reaction (SILAR) method at room temperature. The thickness of the thin films was around 0.43?m.Copper oxide thin films were annealed in air at (200, 300 and 400°C for 45min.The film structure properties were characterized by x-ray diffraction (XRD). XRD patterns indicated the presence of polycrystalline CuO. The average grain size is calculated from the X-rays pattern, it is found that the grain size increased with increasing annealing temperature. Optical transmitter microscope (OTM) and atomic force microscope (AFM) was also used. Direct band gap values of 2.2 eV for an annealed sample and (2, 1.5, 1.4) eV at 200, 300,400oC respect

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Publication Date
Mon Jun 16 2025
Journal Name
مجلة كلية التربية الاساسية
A MINI-REVIEW ON THE FABRICATION OF EXPANDED GRAPHITE AND ITS METAL OXIDE COMPOSITES FOR THE PHOTODEGRADATION OF DYES
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This mini review provides an overview of methods for manufacturing expanded graphite (EGT) and the use of its composites with metal oxides in the field of photodegradation of dyes. Dyes from textile manufacturing represent a significant environmental pollution problem in waterways worldwide, highlighting the need for environmentally friendly and efficient technologies to remove dyes from industrial and local wastewater. Photodegradation technologies offer a low-cost, sustainable solution with minimal secondary pollution. Carbon-based materials, such as expanded graphite, are advantageous in enhancing catalytic activity. Accordingly, this review will explore the different fabrication techniques of expanded graphite and summarize the recent d

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Publication Date
Wed Jan 02 2019
Journal Name
International Journal Of Agricultural & Statistical Sciences
RESPONSE OF OLIVE SEEDLINGS TO HUMIC ACID AND INOCULATION BY FUNGI (TRICHODERMA SSP) AND THE INTERACTION OF THEM AND IRRIGATION BY SALT WATER ON VEGETATIVE GROWTH.
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Publication Date
Wed Apr 02 2025
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Green Synthesis and Characterization of Vanadium Oxide Nanoparticles using Plant Extract
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This study employed the biosynthetic technique for creating vanadium nanoparticles (VNPs), which are affordable and user-friendly; VNPs was synthesized using vanadium sulfate (VOSO4.H2O) and a plant extract derived from Fumaria Strumii Opiz (E2) at a NaOH concentration of 0.1 M. This study aims to investigate the potential applications of utilizing an adsorbent for metal ions to achieve environmentally friendly production and assess its antibacterial activity and cytotoxicity. The reaction was conducted in an alkaline environment with a pH range of 8–12. The resulting product was subjected to various characterization techniques, including Fourier transform infrared spectroscopy, ultraviolet-visible spectroscopy, x-ray diffraction (XRD), t

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Publication Date
Mon Aug 19 2024
Journal Name
Chalcogenide Letters
Influence of copper on zinc oxide films and solar cell performance
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Copper doped Zinc oxide and (n-ZnO / p-Si and n-ZnO: Cu / p-Si) thin films thru thickness (400±20) nm were deposited by thermal evaporation technique onto two substrates. The influence of different Cu percentages (1%,3% and 5%) on ZnO thin film besides hetero junction (ZnO / Si) characteristics were investigated, with X-ray diffractions examination supports ZnO films were poly crystal then hexagonal structural per crystallite size increase from (22.34 to 28.09) nm with increasing Cu ratio. The optical properties display exceptional optically absorptive for 5% Cu dopant with reduced for optically gaps since 3.1 toward 2.7 eV. Hall Effect measurements presented with all films prepared pure and doped have n-types conductive, with a ma

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Publication Date
Thu Jun 02 2016
Journal Name
Journal Of Nepal Paediatric Society
The Association Between Biliary Atresia and Cytomegalovirus Hepatitis
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Introduction: Biliary atresia (BA) is a disease characterized by a biliary obstruction of unknown origin. Viral agents have been proposed in the aetiology of BA such as cytomegalovirus (CMV). This virus also considered as a one of agents that can infect the liver and cause hepatitis. The aim of this study was to determine the role of CMV in children with both chronic hepatitis (negative for hepatitis B and C) and have biliary atresia in the same time.Material and Methods: A retrospective study done on 13 liver tissue paraffin blocks of children with chronic hepatitis (negative for hepatitis B and C) and biliary atresia (extra and intra). The diagnosis was based on the presence of HCMV protein (pp65) by using immunohistochemistry.Res

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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Science
The Correlation between SMBH and SFR for Quasars
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     A Spectroscopic study has been focused in this article to study one of the main types of active galaxies which are quasars, and to be more precise this research focuses on studying the correlation between the main engine of Quasi-Stellar Objects (QSO), the central black hole mass (SMBH) and other physical properties (e.g. the star formation rate (SFR)). Twelve objects have been randomly selected for “The Half Million Quasars (HMQ) Catalogue” published in 2015 and the data collected from Salon Digital Sky survey (SDSS) Dr. 16. The redshift range of these galaxies were between (0.05 – 0.17). The results show a clear linear proportionality between the SMBH and the SFR, as well as direct proportional between the luminosit

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Publication Date
Wed Oct 29 2025
Journal Name
Journal Of Molecular Histology
Artemisinin effects on Gastrointestinal tissues in Candida albicans-infected mice: histological and functional evaluation
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Publication Date
Wed Apr 30 2025
Journal Name
International Journal Of Environmental Impacts
Analysis of the Effect of Heavy Elements in Polluted Industrial Water and its Environmental Treatment: An Applied Study on the Gas Power Plant/ 1 (Central Region) in Southern Baghdad and its Discharge into the Tigris River
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Water produced from power plants is one of the most important sources of water pollution, especially for areas like Baghdad, Contaminated industrial wastewater is a major environmental challenge due to the rapid growth of industries, leading to increased accumulation of harmful pollutants in water resources, the work is intended to study the impact of water generated from a power plant in the south on the level of heavy metals before and after the treatment process and after its discharge to the Tigris River. Objective is to determine the extent of heavy metals such as iron, copper, chromium, and zinc concentration in water extracted from various points and subsequently study the monthly variations of these elements with a view to assessmen

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