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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
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Preparation, characterization, antioxidant activity of 1-(2-furoyl) thiourea derivatives and study the molecular docking of them as potent inhibitors of Urease enzyme
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In this work, we synthesized thirteen compounds of 1-(2-furoyl)thiourea derivatives 1-13 by conversion of 2-furoyl chloride to 2-furoyl isothiocyanate by reacting it with potassium thiocyanate in dry acetone in a quite short reflux time then, in the same pot, different of (primary and secondary amines) were added individually to achieve thiourea derivatives. The products were characterized spectroscopically using (FT-IR, 1H NMR and 13C NMR) techniques. Some of them were evaluated as antioxidant agents using DPPH radical scavenging method, and all were examined theoretically as enzyme inhibitors against Bacillus pasteurii urease (pdb id: 4ubp) and  by studying  molecular docking using Autodock (4.2.6) software.

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Publication Date
Sun Jul 01 2012
Journal Name
Journal Of Educational And Psychological Researches
Under the title "ideas to demonstrate and prove some new insight into the measurement of psychological and educational assessment"Paragraphs of the psychometric analysis between the logical and virtual (for arbitrators experts and specialists) and the sta
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   Thsst researcher problem of delays faced by researchers are all waiting to evaluate their standards by the experts who must take their views to extract the truth Virtual important step first step in building standards whatsoever, then the difference of opinion among experts about the paragraphs Whatever the scope of their functions, leading to confusion in maintaining these paragraphs or delete? Or ignore the views and opinion of the researcher to maintain the same? Or as agreed upon with the supervisor if he was a student? Especially if the concepts of a modern new building.
   Therefore, the researcher sought to try to find a solution to her problem to conduct an experiment to test building steps

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Cost technique based on ABCII specifications and its effect in the Implementation of contracting contracts: Applied research in Al-Mansour general company for construction contracting
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The problem of research was to identify after the use of cost technology based on specifications in the validity of determining and measuring the costs of the implementation of contracting, by applying to al-Mansour General Construction Contracting Company as an appropriate alternative to the traditional costing system currently adopted, which is characterized by many shortcomings and weaknesses Which has been reflected in the validity and integrity of the calculations. To solve this problem, the research was based on the premise that: (The application of cost technology based on specifications will result in calculating the cost of the product according to the specification required by the customer, to meet his wishes properly and witho

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Publication Date
Sun Sep 30 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Study of Hydroisomerization of n-Decane using Pt/SAPO-11 catalysts
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The hydroisomerization of n-decane was studied on SAPO-11 catalyst. Catalyst of 0.25wt.%Pt/SAPO-11 was prepared locally and used in the present work. The hydroconversion performed in a continuous fixed-bed laboratory reaction unit. Experiments of n-decane isomerization were performed in a temperature range of 200 to 275°C,LHSV range of 0.5-2 h-1, and hydrogen to decane mole ratio of 2.1-8.2. The results show that the n-decane conversion increases with increasing temperature and  decreasing LHSV , the maximum conversion 56.77 % was achieved at temperature 275°C and LHSV of 0.5 h-1. The kinetic of n-decane isomerization was also studied and the reaction was first order. The kinetic analysis also showed that the activation energy eq

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Publication Date
Sun Sep 30 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Study of Hydroisomerization of n-Decane using Pt/SAPO-11 catalysts
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The hydroisomerization of n-decane was studied on SAPO-11 catalyst. Catalyst of 0.25wt.%Pt/SAPO-11 was prepared locally and used in the present work. The hydroconversion performed in a continuous fixed-bed laboratory reaction unit. Experiments of n-decane isomerization were performed in a temperature range of 200 to 275°C,LHSV range of 0.5-2 h-1, and hydrogen to decane mole ratio of 2.1-8.2. The results show that the n-decane conversion increases with increasing temperature and  decreasing LHSV , the maximum conversion 56.77 % was achieved at temperature 275°C and LHSV of 0.5 h-1. The kinetic of n-decane isomerization was also studied and the reaction was first order. The kinetic analysis also showed that the

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Effect of Aluminum on Characterization of ZnTe/n-Si Heterojunction Photo detector
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Publication Date
Sun Jun 30 2024
Journal Name
Iraqi Journal Of Science
Gray-Scale Image Compression Method Based on a Pixel-Based Adaptive Technique
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     Today in the digital realm, where images constitute the massive resource of the social media base but unfortunately suffer from two issues of size and transmission, compression is the ideal solution. Pixel base techniques are one of the modern spatially optimized modeling techniques of deterministic and probabilistic bases that imply mean, index, and residual. This paper introduces adaptive pixel-based coding techniques for the probabilistic part of a lossy scheme by incorporating the MMSA of the C321 base along with the utilization of the deterministic part losslessly. The tested results achieved higher size reduction performance compared to the traditional pixel-based techniques and the standard JPEG by about 40% and 50%,

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Publication Date
Thu Jun 15 2023
Journal Name
Bionatura
Molecular identification and Phylogenetic-Tree Analysis of Hard Ticks from wild and domestic cat Felidae in Iraq
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A total of 13 samples of domestic cat Felis cattus (Linnaeus, 1758 ) and 9 samples of wild cat Felis chaus furax (de Winton, 1898) of the Felidae Family were trapped and examined to detect the hard ticks. The areas of the collection were: Baghdad, Al-Rashidiya, Tharthar, Nahrawan, AL-Mahmoudiya (middle of Iraq) and AL-Haretha (south of Iraq), Mosul (north of Iraq). The results of the current study revealed that four species belong to two genera of hard ticks: Haemaphysalis sp. (Koch, 1844), Rhipicephalus turanicus (Morel, 1969), Rhipicephalus sanguineus (Neumann, 1904) and Rhipicephalus appendiculatus (Santos, 1955). The rates and the density of infestation were discussed. The current study aimed to clarify the infestation differe

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Publication Date
Thu Nov 19 2020
Journal Name
Veterinary Medicine International
Isolation and Molecular Identification and Antimicrobial Susceptibility of Providencia spp. from Raw Cow’s Milk in Baghdad, Iraq
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A total of sixty raw milk samples were collected from (street vendors and shops) from Baghdad city, Iraq. The samples were inoculated into peptone water and, then, subcultured onto MacConkey agar and Blood agar. Identification of isolates was confirmed by microscopic examination, cultural characteristic, biochemical tests, Vitek (VITEK®2 system), and Biolog GN substrate reactions followed by 16S rRNA and specific genes sequencing. Of 60 raw cow’s milk samples, Providencia spp. were identified only in 4 samples (6.67%) and P. rettgeri was the most common, 2/4 (50%), followed by P. stuartii and P. vermicola, 1/4 (25%). Antimicrobial susceptibility tests were conducted against ten antibiotics by the disc diffusion method. All Provid

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Publication Date
Sun Jan 01 2017
Journal Name
Current Research In Microbiology And Biotechnology
Immunological and molecular detection of Helicobacter pylori in patients clinically diagnosed with chronic urticarial and atopic dermatitis
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To determine the relationship between Helicobacter pylori infection and skin disorders, sixty six patients who suffering from skin diseases include chronic urticarial (CU) and atopic dermatitis (AD) who attended at Dermatological Clinic/ Al-Numan Teaching Hospital from the beginning of October 2015 to the end of January 2016 with age (6-62) have been investigated and compared to twenty two samples of apparently healthy individuals were studied as control group. All the studied groups were subjected to measurement of antiHelicobacter pylori IgG antibodies by enzyme linked immuno sorbent assay (ELISA) and detection of 16S rRNA and CagA genes by using singleplex and multiplex PCR methods. The results of current study revealed that there was a

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