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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
Thu Jul 01 2010
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
NEW SUB-SPECIES OF CHUKAR PARTRIDGE ALECTORIS CHUKAR (GRAY 1830) (PHASIANIDAE, GALLIFORMES) FROM NORTH EAST OF IRAQ WITH BIOLOGICAL OBSERVATIONS
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Chukar partridge Alectoris chukar (Gray, 1830) is the only species of the 46 species of the genus Alectoris to be found in Iraq. At least there are fourteen subspecies of chukar were described from east Europe, the Middle East and west Asia, two of them were known to be found in Iraq, A.c. Kurdestanica (Meinertzhagen, 1923) from Alpine bio-geographical zone of altitude more than 2000m high, and A.c. werae Zarundny and Loudon, 1904, from the foothills of altitude not more than 400m. In between these two regions, there is another bio-geographical region known as the Irano-toranian zone 400-2000m high. Using morphological, ecological, behavioural, reproduction and hybridization criteria this study discove

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Publication Date
Wed May 15 2024
Journal Name
International Journal Of Religion
The Theory of Quantity in Measures and Scales a Comparative Jurisprudential Study
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Every body has a size and mass that distinguishes it from others and makes it different from others. Some of these bodies are huge and large in size, and some are small and light in weight. Among these masses and bodies are some that are dealt with by their size and weight, each according to its quantity, weight, and cheapness. This is why they created quantities by which these weights and quantities could be estimated, so they used measures and weights for that. Objectives: The research aims to know some measures and weights, such as the wife’s maintenance, the amount of zakat, etc.I found it to be a widely spread topic, and widely used in the folds of jurisprudence. During my reading of jurisprudence books, I found jurists using many qu

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Publication Date
Thu Oct 20 2022
Journal Name
Nano Biomedicine And Engineering
DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa

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Publication Date
Wed Jun 01 2022
Journal Name
Canadian Journal Of Chemistry
Hydrogenation of pyridine and hydrogenolysis of piperidine over $γ$-Mo2N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitr

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Publication Date
Mon Aug 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Knowledge value added methodology between theory and application Comparative filed research in some of the Iraqi private banks
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Abstract

        The research to have a clear perceptions about the knowledge value added to assess the knowledge resources of the Iraqi private banks, depending on the value added methodology of the proposed defined (Housel & Bell, 2001), which assumes that the  knowledge value added come through synergetic relationship between knowledge resource and information technology, trying to the possibility of mainstream theory and its application in the Iraqi environment and interpretation of results, and on this basis was launched search of a research problem took root synergetic nature of the relationship between knowledge (human)  resource and

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Publication Date
Sun Oct 23 2022
Journal Name
Baghdad Science Journal
Comparison Between Deterministic and Stochastic Model for Interaction (COVID-19) With Host Cells in Humans
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In this paper, the deterministic and the stochastic models are proposed to study the interaction of the Coronavirus (COVID-19) with host cells inside the human body. In the deterministic model, the value of the basic reproduction number   determines the persistence or extinction of the COVID-19. If   , one infected cell will transmit the virus to less than one cell, as a result,  the person carrying the Coronavirus will get rid of the disease .If   the infected cell  will be able to infect  all  cells that contain ACE receptors. The stochastic model proves that if  are sufficiently large then maybe  give  us ultimate disease extinction although ,  and this  facts also proved by computer simulation.

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Publication Date
Tue Jul 15 2025
Journal Name
Journal Of Physical Education
Analyzing the Reality of the Human and Financial Capabilities of Managing Basketball Sports Tournaments in Iraq from the Central Iraqi Federation, sub-federations, Referees, Premier League teams’ Point of View
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Publication Date
Sun Dec 07 2008
Journal Name
Baghdad Science Journal
Some Results on Reduced Rings
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The main purpose of this paper is to study some results concerning reduced ring with another concepts as semiprime ring ,prime ring,essential ideal ,derivations and homomorphism ,we give some results a bout that.

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Publication Date
Mon Jul 01 2019
Journal Name
Ceramics International
Surface structural features and optical analysis of nanostructured Cu-oxide thin film coatings coated via the sol-gel dip coating method
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Publication Date
Mon Jun 04 2018
Journal Name
Baghdad Science Journal
Disturbance of Arginase Activity and Nitric Oxide Levels in Iraqi Type 2 Diabetes Mellitus
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This study is an attempt to find whether arginine metabolism dysregulation by arginase activity is related to hyperglycemia, followed by changes in nitric oxide (NO) generation in type 2 diabetic patients. This study includes 42 control subjects (Group I), and 92 Iraqi patients with type 2 diabetes mellitus (T2DM). The patient group was subdivided into two groups: Group II (54) with T2DM only and Group III (38) with T2DM and dyslipidemia (who were treating with atorvastatin along with diabetes treatment). The samples were obtained to measure arginase activity and NO levels. Serum arginase activity increased significantly in patients(groupII and groupIII) compared to control group. While serum NO level was significantly lower in diabetic pa

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