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Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)
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    The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were  compared with experimental measurements, specifically the longitudinal optical modes which agreed well.

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Publication Date
Sun May 22 2022
Journal Name
International Journal Of Early Childhood Special Education
The effectiveness of the electronic public relations of Al- Shuhadaa Establishment: an analytical study of the website contents, the official social networking sites of Al- Shuhadaa Establishment
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public relations at Al-Shuhadaa Establishment: an analytical study of social networking sites and the website) came to know and monitor the contents of social networking sites for Al-Shuhadaa Establishment, the research problem was represented by the main question: (What is the effectiveness of social networking sites and the website of Al-Shuhadaa Establishment) ,This research was classified within the descriptive research, and the two researchers adopted the survey method in order to achieve the objectives of the research, and they used the tool: content analysis as a research tool, the analysis of the contents included the official website of the establishment (Instagram page), and other social networking sites that Al-Shuhadaa Establish

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Effects of the Ferrits Addition on the Properties of Polyethylene Terephthalate
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The products of composites material are very sesetive to many variables, such as manufacturing process, additive materials, …. etc. Filler or additive plays a major role to determine the formation of the properties and behavior of the composites. In this study, polyethylene terephthalate-based compounds were produced and characterized. The work is concerned to prepare samples of Polyethylene terephthalate (PET) - zinc-ferrite (ZnFe2O4) with different addition ratio as zinc-ferrite (1, 2, 5, 10, 15 and 20) wt% obtained from mixing the solution with a hot pressing method applied under optimum conditions. The densities of the composites for all samples were calculated. Through the work the diffusion of zinc-ferrite i

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Publication Date
Wed May 01 2024
Journal Name
Journal Of Physics: Conference Series
Study of The Effect of Concentration on The Efficiency of The Sensitive N749-TiO<sub>2</sub> Solar Cell
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Abstract<p>In this research, we studied the effect of concentration carriers on the efficiency of the N749-TiO<sub>2</sub> heterogeneous solar cell based on quantum electron transfer theory using a donor-acceptor scenario. The photoelectric properties of the N749-TiO<sub>2</sub> interfaces in dye sensitized solar cells DSSCs are calculated using the J-V curves. For the (CH3)3COH solvent, the N749-TiO<sub>2</sub> heterogeneous solar cell shows that the concentration carrier together with the strength coupling are the main factors affecting the current density, fill factor and efficiency. The current density and current increase as the concentration increases and the </p> ... Show More
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Publication Date
Mon May 22 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Theoretical Study of the Effect of The Solvent Type on The Reorganization Energies of Dye - Semiconductor System Interface
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    A theoretical calculation of the reorganization energies is demonstrated for semiconductor (TiOâ‚‚, ZnO) and organic dye (safranine T, and coumarin) with a variety solvent such that (water,  1­propanol, Formamide, Acetonitrile and Ethanol).     The reorganization energy values for dye –semiconductor interface system are large in high polar solvent (water 741 .0  , Acetonitrile 708 .0  , Ethanol 669 .0  ) and small in low polar solvent(1­propanol 635 .0  . The reorganization energy in safranine T –semiconductor system is larger ( 635 741.0  )than in coumarin –semiconductor for with the same solvents ( 612

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Publication Date
Thu Aug 31 2023
Journal Name
Journal Of Molecular Modeling
Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation
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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

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Publication Date
Wed Jun 18 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of silanized alumina nano -fillers addition on some physical and mechanical properties of heat cured polymethyl methacrylate denture base material
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Background: Polymethyl methacrylate (PMMA) is the most commonly used material in denture fabrication. The material is far from ideal in fulfilling the mechanical requirements. Midline fracture; poor thermal conductivity and water sorption, are common problem in this material. The purpose of this study was to evaluate the effect of addition of surface treated Aluminum oxide nano fillers on some properties of heat cured (PMMA). Materials and methods: In addition to controlled group of heat cured PMMA the silanized (Al2O3) nanoparticles was added to PMMA powder by weight in three different percentages 1wt%, 2wt% and 3wt%, mixed by probe ultra-sonication machine. 200 specimens were constructed and divided into 5 groups according to the test (e

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Publication Date
Wed Jun 18 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The Effect of Zirconium Silicate Nanopowder Reinforcement on Some Mechanical and Physical Properties of Heat Cured Poly (Methyl Methacrylate) Denture Base Materials
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Background: Polymethylmethacrylate (PMMA) has relatively unsatisfactory mechanical properties such as low flexural strength and impact strength also dimensional instability. Material and method: Zirconium silicate nanoparticles were coated with a layer of trimethoxysilylpropylmethacrylate (TMSPM) before sonication in monomer (MMA) with the percentages 1% and 1.5% by weight then mixed with powder using conventional procedure, (150) samples were prepared and divided into three groups, each group consisted of (50) samples, the first group prepared from PMMA without addition (control), another group with the addition of 1% wt Zrsio4 nanoparticles (experimental) and the third one with 1.5% wt Zrsio4 nanoparticles (experimental). Each group

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Publication Date
Thu May 24 2018
Journal Name
Aip Conference Proceedings
The study effect of weight fraction on thermal and electrical conductivity for unsaturated polyester composite alone and hybrid
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In this research prepared two composite materials , the first prepared from unsaturated polyester resin (UP) , which is a matrix , and aluminum oxide (Al2O3) , and the second prepared from unsaturated polyester resin and aluminum oxide and copper oxide (CuO) , the two composites materials (Alone and Hybrid) of percentage weight (5,10,15)% . All samples were prepared by hand layup process, and study the electrical and thermal conductivity. The results showed decrease electrical conductivity from (10 - 2.39) ×10-15 for (Up+ Al2O3) and from (10 - 2.06)×10-15 for (Up+ Al2O3+ CuO) .But increase thermal conductivity from( 0.17 - 0.505) for (Up+ Al2O3) and from (0.17 - 0.489) for (Up+ Al2O3+ CuO).

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Publication Date
Sun Aug 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
The effect of the environmental management system on the clean production strategy / case study in Middle Refineries Company
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The aim of this research is to measure and analyze the gap between the actual reality and the requirements of the environmental management system in the middle refineries company/refinery cycle according to ISO14001: 2015, as well as to measure the availability of a clean production strategy and test the relationship and impact between the availability of the requirements of the standard and a clean production strategy for the actual reality in the company.

The research problem was determined by the extent to which the requirements of the environmental management system are applied according to ISO14001: 2015 in the middle refineries company? To what extent are the required clean production strategies ava

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Publication Date
Tue Feb 05 2019
Journal Name
Journal Of The College Of Education For Women
The study of physical and chemical properties of wells water in district of Samarra
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The Study was achieved adjectives physical and chemical water wells in the district of
Samarra , where a study has 42 sample groundwater in different regions of the judiciary
randomly distributed all over the judiciary and examined in vitro.
The study showed that the quality of groundwater in the general area of study
Kipritateh punctuated Klordih water quality and other quality Bicarboonatih.
Varied the key components of groundwater in the study area in concentrations
between periods of rain and drought, especially because of the cation ion exchange processes
as well as mitigation as a result of filtering rain water and dominated the calcium ion,
followed by sodium.
As for the negative ions has dominated ion s

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