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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
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Mechanical Evaluation of Pure Titanium Dental Implants Coated with a Mixture of Nano Titanium Oxide and Nano Hydroxyapatite
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Background: The type of dental implant surface is one of many factors that determine the success of implant restoration. This study aimed to study the effect of mixture of nano titanium oxide with nanohydroxyapatite coating of screw shaped CPTi dental implant on bond strength at bone implant interface by torque removal test related to two healing periods (2 and 6 weeks). Materials and methods: Dip coating process was performed to get an even coating layer on CPTi screws. X-ray diffraction (XRD) analysis and microscopical examination were performed on the coating surfaces of the CPTi. The tibia of 10 white New Zealand rabbits was chosen as implantation sites. The tibia of each rabbit received two screws, one was coated with mixture of nanoT

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Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Studying some of mechanical properties (tensile, impact, hardness) and thermal conductivity of polymer blend reinforce by magnesium oxide
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Publication Date
Wed Jun 01 2022
Journal Name
Iraqi Journal Of Physics
Theoretical Investigations of Electronic and Optical Properties of Vanadium Doped Wurtzite Zinc Oxide from First Principle Calculation Method
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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

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Publication Date
Sat Sep 28 2019
Journal Name
Asian Journal Of Chemistry
Preparation, Spectroscopic Characterization and Theoretical Studies of Transition Metal Complexes with 1-[(2-(1H-indol-3-yl)ethylimino)methyl]naphthalene-2-ol Ligand
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A new Schiff base [1-((2-(1H-indol-3-yl)ethylimino)methyl)naphthalene-2-ol] (HL) has been synthesized by condensing (2-hydroxy-1-naphthaldehyde) with (2-(1H-indol-3-yl)ethylamine). In turn, its transition metal complexes were prepared having the general formula; [Pt(IV)Cl2(L)2], [Re(V)Cl2(L)2]Cl and [Pd(L)2], 2K[M(II)Cl2(L)2] where M(II) = Co, Ni, Cu] are reported. Ligand as well as metal complexes are characterized by spectroscopic techniques such as FT-IR, UV-visible, 13C & 1H NMR, mass, elemental analysis. The results suggested that the ligand behaves like a bidentate ligand for all the synthesized complexes. On the other hand, theoretical studies of the ligand as well its metal complexes were conducted at gas phase using Hyp

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Publication Date
Mon Jan 01 2018
Journal Name
The Journal Of Contemporary Dental Practice
The Relationship Between Orthodontic Force Applied by Monoblock and Salivary Levels of Alkaline Phosphatase and Lactate Dehydrogenase Enzymes
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Aim: The current study was aimed to determine the relationship between the orthodontic force applied by monobloc and the salivary level of alkaline phosphatase (ALP) and lactate dehydrogenase (LDH) enzymes, considering the time factor after insertion of the appliance and whether there is a correlation between these enzymes. Materials and methods: A sample of 28 growing patients requiring orthodontic treatment with myofunctional appliance (Monoblock) was taken for the current study with an age range 9 to 12 years,all patients had Angle's class II division 1 malocclusion with no or mild crowding, the sample was selected using simple random sampling. Only 16 subjects (10 males and 6 females) were included who follow certain inclusion criteria.

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Publication Date
Fri Oct 07 2022
Journal Name
Himalayan Economics And Business Management
Analyzing and Measuring the Relationship between Monetary Policy and Monetary Stability in the Iraqi Economy for the Period 1990-2020
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Monetary policy occupies a prominent role in achieving monetary stability by adjusting the growth rates of the number of available means of payment in line with changes in the size of the gross domestic product in the country and expressed by the monetary stability coefficient agreed upon by the International Monetary Fund, a term that hides the fact that there is a rate of change in the volume of commodity or real production which expresses the levels of aggregate supply in the economy, which corresponds to the quantities of cash in circulation, which represent a net purchasing power and stimulate aggregate demand, which completes the picture of the existence of the market mechanism, expressed by the monetary or economic stability

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Publication Date
Sun Dec 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
The relationship between human investment and economic growth in Iraq(1985-2010) and measuring return of investment of human
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Abstract:

Investment in human capital of renewable energy can be relied upon to get to achieve the goals of development is important for Iraq through the intellectual community cards creative able to innovate and develop what is so is study the effect of human investment on economic growth through the adoption of the index of national income as a function of variables independent ( human capital, physical capital) and this is built on the premise that the relationship direct correlation between economic growth and human investment, and it can measure the return on human investment, which is an incentive to increase human capital through education and the development of the economy in general have shown th

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Publication Date
Wed May 01 2019
Journal Name
Research Journal Of Chemistry And Environment
Biodiesel from fresh and waste sunflower oil using calcium oxide catalyst synthesized from local limestone
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Publication Date
Fri Jun 27 2025
Journal Name
International On Applied Innovations In It (icaiit)
Green-Synthesized Calcium Oxide Nanoparticles for Adsorption, Antibacterial Applications, and Alleviating Water Stress in Fenugreek
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In this research, a novel synthesis of CaONPs has been developed via an environmentally friendly, green method. Garlic extract (Allium sativum) was used as a green-reducing and stabilizing agent for CaONPs. The average particle size of CaONPs was approximately 24.42 nm. The synthesized CaONPs were identified by using Fourier transform infrared (FT-IR) spectroscopy, U.V.-vis spectrum, X-ray diffraction (XRD), Field Emission-Scanning Electron Microscopy (FE-SEM), Transmission Electron Microscopy, transmission electron microscopy (TEM), Energy Dispersive X-ray spectroscopy (EDX), Atomic Force Microscopy (AFM), and zeta potential (Zp) analysis. The current study highlights the notable applications for CaONPs. First, an antimicrobial assay revea

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Publication Date
Fri Mar 01 2019
Journal Name
Iraqi Journal Of Physics
Synthesized pure cobalt oxide nanostructure and doped with yttrium by hydrothermal method for photodetector applications
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In this study, pure Co3O4 nano structure and doping with 4 %, and
6 % of Yttrium is successfully synthesized by hydrothermal method.
The XRD examination, optical, electrical and photo sensing
properties have been studied for pure and doped Co3O4 thin films.
The X-ray diffraction (XRD) analysis shows that all films are
polycrystalline in nature, having cubic structure.
The optical properties indication that the optical energy gap follows
allowed direct electronic transition calculated using Tauc equation
and it increases for doped Co3O4. The photo sensing properties of
thin films are studied as a function of time at different wavelengths to
find the sensitivity for these lights.
High photo sensitivity dope

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