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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
Mon Jan 01 2018
Journal Name
Journal Of Biodiversity And Environmental Sciences (jbes)
Effect of potassium fertilization and organic nutrient (Reef Amirich) in the population density of Bemisia tabaci (Genn.) and Thrips tabaci (L.) on cucumber
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A field study was conducted at the college of Agriculture, Baghdad University-Jadiriyah to investigate the effect of adding potassium fertilizer and organic nutrient (Reef Amirich) on the population density of two sucking pests of cucumber, cotton whitefly, Bemisia tabaci and onion thrips, Thrips tabaci during the spring season/2016. Results indicated that potassium sulphate (50, 100 and 150 kg/ha) and organic nutrient (0.8 and 1.6ml/l) reduced both the population density of B. tabaci and T. tabaci nymphs depending on the fertilizer level of the user, the treatment 150 kg/ha for the potassium fertilizer and 1.6 ml/L for organic nutrient was the highest among others when minimized density of nymphs by 1.62 nymphs of B. tabaci/disk leaf and 0

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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Economics And Administrative Sciences
The interactive role of high performance work systems in the relationship between high Involvement management practices and strategic Entrepreneurship / case study at Diyala State Company
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The research aims to form a clear theoretical philosophy and perceptions about strategic Entrepreneurship through the relationship between high Involvement management practices, the basis in creating that leadership and high-performance work systems as a support tool in achieving them according to the proposals (Hitt et al, 2011), in an attempt to generalize theoretical philosophy and put forward how to apply it within The Iraqi environment, and on this basis the problem of the current research was launched to bridge the knowledge gap between the previous proposals and the possibility of their application, aiming to identify the practices of high Involvement management and the possibility of high-performance work systems and thei

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Publication Date
Mon Jan 01 2024
Journal Name
Revista Española De Cirugía Oral Y Maxilofacial
The correlation of alveolar trabecular bone microstructure with bone density measured by cone-beam computed tomography (CBCT) and implant stability
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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Study the Chemical Bonding of Heterometallic Trinuclear Cluster Containing Cobalt and Ruthenium: [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3] using QTAIM Approach
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The topological parameters of the metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3]1 (Cp* = η5 -C5Me4Et), (Cp = η5 -C5Me5), was explored by using the Quantum Theory of Atoms-in-Molecules (QTAIM). The properties of bond critical points such as the bond delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density H(r), the local potential energy density V(r) and ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison of the topological processes of different atom-atom interactions has become possible than

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Publication Date
Mon May 29 2023
Journal Name
Rawal Medical Journal
Comparison of functional and radiological outcomes of lower third closed tibia fractures treated by nail VS plate osteosynthesis
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Objective: To determine the functional and radiological outcomes of lower third tibia closed fractures fixed by nail or plate osteosynthesis. Methodology: This randomized controlled trial included 20 patients presenting with closed fracture lower third tibia in Al-Kindy teaching hospital, Baghdad, Iraq. The patients were divided as every other one into two equal groups; group I had fractures fixed by 3.5 mm locked plate and group II by intramedullary locking nail. We followed all patients for 24 weeks to assess surgical complications, fracture union, alignment and functional outcome based on Knee society score (KSS). Results: The mean union time in both groups was 10.2 ± 1.48 and 9.3 ± 1.77 weeks, respectively (p = 0.003). Mean KSS in bot

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Publication Date
Mon Mar 13 2017
Journal Name
Journal Of Baghdad College Of Dentistry
A study to compare the internal fitness and marginal gap between single crowns and crowns within three-unite bridge of zirconia substructure fabricated by CAD-CAM system. (An In vitro study)
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ABSTRACT Purpose: the aim of this in vitro study was to compare the marginal gap and internal fitness between single crowns and the crowns within three-unit bridges of zirconium fabricated by CAD-CAM system. Materials and methods: A standard model from ivoclar company was used as a pattern to simulate three-units bridge (upper first molar and upper first premolar) as abutments used to fabricate stone models, eight single crowns for premolar and eight of three units bridges. Crowns and bridges fabricated by CAD-CAM system were cemented on their respective stone models then sectioned at the mid-point buccolingaully and misiodistaly and examined under stereomicroscope. Result: the marginal gap in premolar crowns and premolar within bridge we

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Publication Date
Fri Nov 15 2024
Journal Name
Iraqi Journal Of Science
Investigating the Correlations between Physical Parameters of Elliptical and Lenticular Galaxies
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This study aims to investigate the features of stellar-gaseous kinematics and dynamics mass using scaling coefficient relationships (such as the Faber–Jackson relation (FJR)) of two samples of elliptical and lenticular galaxies. These two samples of 80 ellipticals and 97 lenticulars were selected from previous literature works. The Statistical Package for Social Sciences )SPSS( and Matrix Laboratory (MATLAB) program were used to find out the associations of multiple factors under investigation such as main kinematic properties of the gaseous-stellar (effective radius Re, surface density within the effective radius (Ʃeff) , stellar mass in the blue band (Mstar (B)), gas mass ( Mgas), dynamic (Mdyn) and baryonic (Mbar), supermassiv

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of The College Of Education For Women
The Historical effect of Conflict between North and South (1945-1995)
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The Historical effect of Conflict between North and South

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Publication Date
Wed May 01 2019
Journal Name
Journal Of Engineering
Postmodern Architecture between the pillars of philosophical discourse and architectural practice
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Postmodern arguments, formed a critic case of what modernity brought in several levels. Postmodern practice was considered as a proactive case having amorphous concepts and features to what entiled as an intellectual trends postmodern philosophically and intellectually. But, what postmodernism architecture broughts in it essence, was not isolation from the intellectual context and entrepreneurship case, and it was not disconnecting from the intellectual and philosophical era of that period. Lliteratures and philosophical argument precede what (Robert Venturi) and (Charles A Jencks) had brought, albeit it was closer to critics and correction the path of modernity from crystallizing a direction that exceeds modrinity to wh

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Publication Date
Thu Nov 01 2018
Journal Name
قضايا سياسية
The Iraqi Constitution of 2005: Between Constitutional Stagnation and Political Stagnation
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Browse Iraqi academic journals and research papers

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