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Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals

Gallium arsenide diamondoids structural and vibrational properties are investigated using density functional theory at the PBE/6-31(d) level and basis including polarization functions. Variation of energy gap as these diamondoids increase in size is seen to follow confinement theory for diamondoids having nearly equiaxed dimensions. Density of energy states transforms from nearly single levels to band structure as we reach larger diamondoids. Bonds of surface hydrogen with As atoms are relatively localized and shorter than that bonded to Ga atoms. Ga-As bonds have a distribution range of values due to surface reconstruction and effect of bonding to hydrogen atoms. Experimental bulk Ga-As bond length (2.45 Å) is within this distribution range. Tetrahedral and dihedral angles approach values of bulk as we go to higher diamondoids. Optical-phonon energy of larger diamondoids stabilizes at 0.037 eV (297 cm-1) compared to experimental 0.035 eV (285.2 cm-1). Ga-As force constant reaches 1.7 mDyne/Å which is comparable to Ga-Ge force constant (1.74 mDyne/Å). Hydrogen related vibrations are nearly constant and serve as a fingerprint of GaAs diamondoids while Ga-As vibrations vary with size of diamondoids.

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Publication Date
Mon Feb 06 2023
Journal Name
Journal Of Toxicology
Zinc Chloride Can Mitigate the Alterations in Metallothionein and Some Apoptotic Proteins Induced by Cadmium Chloride in Mice Hepatocytes: A Histological and Immunohistochemical Study

The heavy metal cadmium is extremely harmful to both humans and animals. Zinc supplementation protects the biological system and reduces cadmium-induced toxicity. This study aimed to determine whether zinc chloride (ZnCl2) could protect male mice with the damaged liver induced by cadmium chloride (CdCl2). The protective role of zinc chloride and expression of the metallothionein (MT), Ki-67, and Bcl-2 apoptotic proteins in hepatocytes were studied after subchronic exposure of mice to cadmium chloride for 21 days. Thirty male mice were randomly categorized into 6 groups (5 mice/group) as follows: a control group that did not receive any treatment, a group given ZnCl2 at 10 mg/kg alone, and two groups received ZnCl2 (10 mg/kg) i

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Publication Date
Wed Aug 24 2022
Journal Name
Journal Of Tikrit University For Humanities
A Training Program Based on Integrating Future Thinking Skills and Classroom Interaction Patterns for Mathematics Teachers and Providing Their Students with Creative Solution Skills

The research aims to recognize the impact of the training program based on integrating future thinking skills and classroom interaction patterns for mathematics teachers and providing their students with creative solution skills. To achieve the goal of the research, the following hypothesis was formulated: There is no statistically significant difference at the level (0.05) between the mean scores of students of mathematics teachers whose teachers trained according to the proposed training program (the experimental group) and whose teachers were not trained according to the proposed training program (the control group) in Pre-post creative solution skills test. Research sample is consisted of (31) teachers and schools were distribut

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Publication Date
Fri Dec 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
A comparison between Bayesian Method and Full Maximum Likelihood to estimate Poisson regression model hierarchy and its application to the maternal deaths in Baghdad

Abstract:

 This research aims to compare Bayesian Method and Full Maximum Likelihood to estimate hierarchical Poisson regression model.

The comparison was done by  simulation  using different sample sizes (n = 30, 60, 120) and different Frequencies (r = 1000, 5000) for the experiments as was the adoption of the  Mean Square Error to compare the preference estimation methods and then choose the best way to appreciate model and concluded that hierarchical Poisson regression model that has been appreciated Full Maximum Likelihood Full Maximum Likelihood  with sample size  (n = 30) is the best to represent the maternal mortality data after it has been reliance value param

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Publication Date
Sun Dec 17 2017
Journal Name
Al-khwarizmi Engineering Journal
Gasoline, Ethanol and Methanol (GEM) Ternary Blends utilization as an Alternative to Conventional Iraqi Gasoline to Suppress Emitted Sulfur and Lead Components to Environment

 

Iraqi conventional gasoline characterized by its low octane number not exceed 82 and high lead and sulfur content. In this paper tri-component or ternary, blends of gasoline, ethanol, and methanol presented as an alternative fuel for Iraqi conventional gasoline. The study conducted by using GEM blend that equals E85 blend in octane rating. The used GEM selected from Turner, 2010 collection. G37 E20 M43 (37% gasoline + 20% ethanol+ 43% methanol) was chosen as GEM in present study. This blend used in multi-cylinder Mercedes engine, and the engine performance, and emitted emissions compared with that produced by a gasoline engine.

The results show that this blend can formulate with available Iraqi pro

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Publication Date
Mon Nov 29 2021
Journal Name
Iraqi Journal Of Science
The Oil Fields Relation to the Tectonic Boundaries that inferred from Seismic and Gravity Interpretation in Kut-Hai-Fajir and Surrounding Area, Central Iraq

The seismic reflection and gravity data were used to detect the tectonic boundaries in Kut-Hai-Fajir and surrounding areas, central Iraq. The depth maps of Dammam, Nhr Umr, and Sulaiy, formations were constructed and used to detect some boundareis in the study area. The residual gravity map and Total Horizantal derivative (THDR) also used to detected the tectonic boundaries. It is obtained that most boundaries or faults found in the deep formations; while some of them showen in the shallow fomations. The faults or boundaries obtained from gravity intrpretation mostly coincied with the deepest formation boundaries. Generally, the grvity anomalies conform the morphological feature locations within the depth maps of the formations. Many lon

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Publication Date
Mon Feb 20 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Co(II) and Cd(II) Mixed-Ligands Complexes Prepared From N'-(4-methylsulfanyl-benzoyl)-hydrazine Carbodithioic Acid Methyl Ester; Synthesis and Physico-Chemical Characterisation

This work is based on the synthesis of Cobalt(II) and Cadmium(II) mixed-ligands compounds obtained from the reaction of N'-(4-methylsulfanyl-benzoyl)-hydrazine carbodithioic acid methyl ester as a ligand and using ethylendiamine (en), 2,2'-bipyridine (bipy) or 1,10-phenanthroline (phen) as a co-ligand. The synthesis of ligand (HL) was based on multi-steps synthetic procedure. The reaction of 4-methylsulfanyl-benzoyl chloride with hydrazine gave 4-methylsulfanyl-benzoic acid hydrazide. This compound was reacted with carbon disulfide and potassium hydroxide in methanol to yield N'-(4-methylsulfanylbenzoyl)-hydrazine potassium thiocarbamate, which upon reaction with methyl iodide resulted in the formation of the ligand. A range of physico-c

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Publication Date
Thu Feb 23 2023
Journal Name
International Journal Of Emerging Technologies In Learning (ijet)
A Training Program According to Interactive Teaching Strategies and its Impact on Achievement and Creative Problem Solving for Fourth-Grade Preparatory Students in Chemistry

The aim of the research is to know the effect of a training program based on interactive teaching strategies on achievement and creative problem solving among fourth-grade students in chemistry of the directorate of education Rusafa first, the sample was divided into two groups, one experimental and numbering (29) students and the other control group numbering (30) students. The experimental group underwent the training program in the first semester of the year (2021-2022) and the control one studied according to the usual method. Two tools were built, the first being an academic achievement test consisting of (40) multiple-choice items, and the second a test of creative problem-solving skills in a chemistry subject and consisting o

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Publication Date
Tue Mar 15 2016
Journal Name
Hepatology
Carboxylesterase 2 prevents liver steatosis by modulating lipolysis, endoplasmic reticulum stress, and lipogenesis and is regulated by hepatocyte nuclear factor 4 alpha in mice

Nonalcoholic fatty liver disease (NAFLD) is a common liver disease that ranges from simple steatosis to nonalcoholic steatohepatitis (NASH). So far, the underlying mechanism remains poorly understood. Here, we show that hepatic carboxylesterase 2 (CES2) is markedly reduced in NASH patients, diabetic db/db mice, and high‐fat diet (HFD)‐fed mice. Restoration of hepatic CES2 expression in db/db or HFD‐fed mice markedly ameliorates liver steatosis and insulin resistance. In contrast, knockdown of hepatic CES2 causes liver steatosis and damage in chow‐ or Western diet‐fe

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Publication Date
Wed Jun 15 2022
Journal Name
Malaysian Journal Of Science
STUDY THE RELATIONSHIP BETWEEN BREMSSTRAHLUNG DOSE RATE AND THE ENERGY OF BETA RAY FOR DIFFERENT TYPES OF SHIELD

The dose rate for bremsstrahlung radiation from beta particles with energy (1.710) MeV and (2.28) MeV which comes from (32P and 90Y) beta source respectively have been calculated through six materials (polyethylene, wood, aluminum, iron, tungsten and lead) for first shielding material with thickness (x=1) mm which are putting between beta sources and second shield (polyethylene, aluminum and lead) with thickness (1, 2 &4) mm have been calculated. The distance between beta source and second shield is constant (D=1) cm. This dose rate was found by program called Rad Pro Calculator (version 3.26). The results of dose rate of beta particles were plotted as a function to the atomic number (Z) for first shield materials for each

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Publication Date
Fri Mar 01 2019
Journal Name
Research Journal Of Biotechnology
The etiological role of Chlamydia pneumoniae and Mycoplasma pneumoniae infections in systemic lupus erythematosus of iraqi female patients

Recently, Systemic lupus erythematosus (SLE) was considered as one of the autoimmune diseases that the genetic and environmental factors contributed in the disease etiological profile. According to the environmental factors, infectious agents have been concluded to have a role in the etiology and pathogenesis of SLE. Chlamydia pneumoniae and Mycoplasma pneumoniae are among these infectious agents that have been suggested to be involved in the etiology of SLE. Accordingly, the current study was designed to assess the anti-C. pneumoniae and anti-M. pneumoniae IgG antibody status by enzyme linked immunosorbent assay (ELISA) in the sera of 64 Iraqi SLE females' patients and 32 Iraqi healthy females as controls. The patients' group were distribu

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