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Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.

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Publication Date
Sun Nov 12 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Environmental Effects of Lower Zab Tributary on Benthic Invertebrates Species Diversity in Tigris River
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Benthic   invertebrates'   diversity   and    some  physical    a:1d

chemical characteristics in Lower Zab tributary and Tigris River were studied.  Month l y samples  were col l ected  from  November  2001 to October 2002.

The rt:sLllts of the present study showed  the turbidity iu Tigris river

before the confluence to be higher (34.4 NTU) compared to the other stations.  Mean salinity was greater in Lower Zab tributary (0.33 %) compared to that in the river.  Lower Zab tJibutary and Tigris River were good in Oxygen content, and a high dissolved oxygen value was recorded (7.9 mg/L) in Lower Zab tributary.

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Publication Date
Tue Jun 30 2015
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Improving Treatment Performance of Dissolved Air Flotation System by Using Ionic Liquids as Surfactants
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The effect of three ionic liquids viz., 1-hexyl-3-methylimidazolium tetrafluoroborate (ILE), 1-hexyl-3-metylimidazolium hexafluorophosphate (ILF) and 1-octyl-3-methylimidazolium tetrafluoroborate (ILG) when used as surfactants on the performance of dissolved air floatation (DAF) was investigated.

   Experiments were conducted at a temperature of 30-35 ºC, 10ppm ferric chloride as coagulant, 50% recycle ratio, pH 8, and 10 minutes treatment time  to find oil and grease (OG) and turbidity removal efficiencies at saturation pressure (2-6) bar.

ILs were used at concentration of 50 µl/liter of treated water in two positions in DAF system; the saturation vessel and the treatment tank. The performance using ILs

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Publication Date
Mon Dec 20 2021
Journal Name
Baghdad Science Journal
Effective Solution of University Course Timetabling using Particle Swarm Optimizer based Hyper Heuristic approach
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The university course timetable problem (UCTP) is typically a combinatorial optimization problem. Manually achieving a useful timetable requires many days of effort, and the results are still unsatisfactory. unsatisfactory. Various states of art methods (heuristic, meta-heuristic) are used to satisfactorily solve UCTP. However, these approaches typically represent the instance-specific solutions. The hyper-heuristic framework adequately addresses this complex problem. This research proposed Particle Swarm Optimizer-based Hyper Heuristic (HH PSO) to solve UCTP efficiently. PSO is used as a higher-level method that selects low-level heuristics (LLH) sequence which further generates an optimal solution. The proposed a

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Publication Date
Mon Mar 15 2021
Journal Name
Egyptian Journal Of Chemistry
Assessment of follicular fluid paraoxonase activity with pregnancy outcomes in women undergoing IVF/ICSI
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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Theoretical Estimation of Electronic Flow Rate at Al-TiO<sub>2</sub> Interfaces System
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Abstract<p>The mechanism of the electronic flow rate at Al-TiO<sub>2</sub> interfaces system has been studied using the postulate of electronic quantum theory. The different structural of two materials lead to suggestion the continuum energy level for Al metal and TiO<sub>2</sub> semiconductor. The electronic flow rate at the Al-TiO2 complex has affected by transition energy, coupling strength and contact at the interface of two materials. The flow charge rate at Al-TiO2 is increased by increasing coupling strength and decreasing transition energy.</p>
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Publication Date
Wed Jul 17 2019
Journal Name
Aip Conference Proceedings
Annealing effect on characterization of nano crystalline SnSe thin films prepared by thermal evaporation
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Tin Selenide (SnSe) Nano crystalline thin films of thickness 400±20 nm were deposited on glass substrate by thermal evaporation technique at R.T under a vacuum of ∼ 2 × 10− 5 mbar to study the effect of annealing temperatures (as-deposited, 100, 150 and 200) °C on its structural, surface morphology and optical properties. The films structure was characterized using X-ray diffraction (XRD) which showed that all the films have polycrystalline in nature and orthorhombic structure, with the preferred orientation along the (111) plane. These films was synthesized of very fine crystallites size of (14.8-24.5) nm, the effect of annealing temperatures on the cell parameters, crystallite size and dislocation density were observed.

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Publication Date
Wed Mar 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Catalytic Conversion of Glucose into 5-hydroxymethyl furfural over Spent Dry Batteries as Catalysts
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Biomass is a popular renewable carbon source because it has a lot of potential as a substitute for scarce fossil fuels and has been used to make essential compounds like 5-hydroxymethylfurfural (HMF). One of the main components of biomass, glucose, has been extensively studied as a precursor for the production of HMF. Several efforts have been made to find efficient and repeatable procedures for the synthesis of HMF, a chemical platform used in the manufacturing of fuels and other high-value compounds. Sulfonated graphite (SG) was produced from spent dry batteries and utilized as a catalyst to convert glucose to 5-hydroxymethylfurfural (HMF). Temperature, reaction time, and catalyst loading were the variables studied. When dimethyl sulfo

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Publication Date
Fri May 20 2022
Journal Name
Al-kindy College Medical Journal
Potential Influence of Parasitic Diseases as Protective Agents from Infection with Pandemic COVID-19
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Parasitic diseases can affect infection with COVID-19 obviously, as protective agents, or by reducing severity of this viral infection. This current review mentions the common symptoms between human parasites and symptoms of COVID-19, and explains the mechanism actions of parasites, which may prevent or reduce severity of this viral infection. Pre-existing parasitic infections provide prohibition against pathogenicity of COVID-19, by altering the balance of gut microbiota that can vary the immune response to this virus infection.  

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Applied Biology &amp; Biotechnology
Field treatment of three wheat varieties with Trichoderma harzianum bioagent to control Anguina tritici
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Publication Date
Mon Jan 01 2024
Journal Name
International Journal Of Hydrogen Energy
Modeling of electrocatalytic hydrogen evolution via high voltage alkaline electrolyzer with different nano-electrocatalysts
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