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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 Jun 20 2021
Journal Name
Baghdad Science Journal
Immunological and Molecular Diagnosis of Cytomegalovirus Infection between Aborted & Pregnant Women in Babylon City
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Human cytomegalovirus (CMV) is the globally highly prevalent herpesvirus worldwide. CMV infects populations of all ages according to the Center for Disease Control and Prevention (CDC) and World Health Organization (WHO). CMV infections remain the most common viral complication potentially multiple in humans and are a major cause of congenital normality in women, which is why they are critical for diagnosis in several times when it happens during pregnancy. Pregnant women with CMV infection can be in charge of abortion or congenital expandaedby. This study involves the collection a total of (90) samples taken from each aborted and pregnant woman (70 with abortion cases and 20 of pregnant without history of abortion as control subjects) r

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Publication Date
Wed Mar 05 2025
Journal Name
Iraqi Journal Of Biotechnology,
Molecular Detection of Esp and Ace Genes in Enterococcus faecalis Isolated from Endodontic Infections
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Enterococcus faecalis is a natural inhabitant of the human gastrointestinal tract but can become dominant and cause infections when the intestinal homeostasis is disrupted. Enterococcal bacteria are considered one of the main reasons for the failure of endodontic treatment. This study aim to isolation and identification of E.faecalis depended on phenotype and molecular method, the phenotypic patterns using traditional biochemical methods, and then diagnosed it based on the genotypes and using specialized primers for 16srRNA and D-Ala: D-Ala ligase genes using polymerase chain reaction, In order to achieve successful treatment, it is necessary to study the bacterial behavior within the root canal system together with their resistance and def

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Publication Date
Fri Nov 24 2017
Journal Name
Journal Of Engineering
A new analytic method to tune a fractional order PID controller
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This paper proposes a new method to tune a fractional order PID controller. This method utilizes both the analytic and numeric approach to determine the controller parameters. The control design specifications that must be achieved by the control system are gain crossover frequency, phase margin, and peak magnitude at the resonant frequency, where the latter is a new design specification suggested by this paper. These specifications results in three equations in five unknown variables. Assuming that certain relations exist between two variables and discretizing one of them, a performance index can be evaluated and the optimal controller parameters that minimize this performance index are selected. As a case study, a third order linear time

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Publication Date
Fri Nov 24 2017
Journal Name
Journal Of Engineering
A New Analytic Method to Tune a Fractional Order PID Controller
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This paper proposes a new method to tune a fractional order PID controller. This method utilizes both the analytic and numeric approach to determine the controller parameters. The control design specifications that must be achieved by the control system are gain crossover frequency, phase margin, and peak magnitude at the resonant frequency, where the latter is a new design specification suggested by this paper. These specifications results in three equations in five unknown variables. Assuming that certain relations exist between two variables and discretizing one of them, a performance index can be evaluated and the optimal controller parameters that minimize this performance index are selected. As a case study, a thir

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Publication Date
Mon May 01 2023
Journal Name
Journal Of Engineering
Experimental Investigation of Heat Transfer Enhancement in a Double Pipe Heat Exchanger Using Compound Technique of Transverse Vibration and Inclination Angle
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Numerous tests are recently conducted to assess vibration's role in accelerating the heat transfer rate in various heat exchangers. In this work, the enhancement of heat transfer by the effect of transfer vibration and inclination angles on the surface of a double pipe heat exchanger experimentally has been investigated. A data acquisition system is applied to record the data of temperatures, flow rates, and frequencies over the tests. A compound technique was adopted, including the application of a set of inclination angles of (0°, 10°, 20°, and 30°) under the effect of frequency of vibration ranging from sub-resonance to over-resonance frequencies. The results showed that the overall heat transfer coefficient enhan

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Publication Date
Mon Jun 05 2023
Journal Name
Journal Of Engineering
New Correlation for Predicting Undersaturated Oil Compressibility for Mishrif Reservoir in the Southern Iraqi Oil Fields
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Reservoir fluids properties are very important in reservoir engineering computations such as material balance calculations, well testing analyses, reserve estimates, and numerical reservoir simulations. Isothermal oil compressibility is required in fluid flow problems, extension of fluid properties from values at the bubble point pressure to higher pressures of interest and in material balance calculations (Ramey, Spivey, and McCain). Isothermal oil compressibility is a measure of the fractional change in volume as pressure is changed at constant temperature (McCain). The most accurate method for determining the Isothermal oil compressibility is a laboratory PVT analysis; however, the evaluation of exploratory wells often require an esti

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Publication Date
Tue Nov 01 2016
Journal Name
Iosr Journal Of Computer Engineering
Implementation of new Secure Mechanism for Data Deduplication in Hybrid Cloud
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Cloud computing provides huge amount of area for storage of the data, but with an increase of number of users and size of their data, cloud storage environment faces earnest problem such as saving storage space, managing this large data, security and privacy of data. To save space in cloud storage one of the important methods is data deduplication, it is one of the compression technique that allows only one copy of the data to be saved and eliminate the extra copies. To offer security and privacy of the sensitive data while supporting the deduplication, In this work attacks that exploit the hybrid cloud deduplication have been identified, allowing an attacker to gain access to the files of other users based on very small hash signatures of

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Publication Date
Sun Nov 07 2021
Journal Name
Review Of International Geographical Education Online
Assessment of Information Security Risk Management System based on ISO/IEC27005 in the Independent High Electoral Commission: A Case Study
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The current research aims to study the extent to which the Independent High Electoral Commission applies to information security risk management by the international standard (ISO / IEC27005) in terms of policies, administrative and technical procedures, and techniques used in managing information security risks, based on the opinions of experts in the sector who occupy positions (General Manager The directorate, department heads and their agents, project managers, heads of divisions, and those authorized to access systems and software). The importance of the research comes by giving a clear picture of the field of information security risk management in the organization in question because of its significant role in identifying risks and s

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Scopus
Publication Date
Tue Jun 11 2024
Journal Name
International Journal Of Civil Engineering
Strength Evaluation of CFRP-Strengthened RC Slab-Beams System by Load Test to Satisfy the Safety Requirements: A Case Study
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The primary goal of in-situ load testing is to evaluate the safety and performance of a structural system under particular loading conditions. Advancements in building techniques, analytical tools, and monitoring instruments are prompting the evaluation of the appropriate loading value, loading process, and examination criteria. The procedure for testing reinforced concrete (RC) structures on-site, as outlined in the ACI Building Code, involves conducting a 24-h load test and applying specific evaluation criteria. This article detailed a retrofitting project for an RC slab-beams system by utilizing carbon fiber-reinforced polymer (CFRP) sheets to strengthen the structure following a fire incident. The RC structure showed indicators of deter

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Publication Date
Mon Aug 01 2022
Journal Name
مجلة الرافدين للعلوم الرياضية
Fartlek exercises and their effect on molecular biology (vascular endothelial growth factor-basic fibroblast growth factor) and some physical variables for players 800m arena and field for youth
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The study aimed to : - To determine whether there are significant differences between Fartlek training and the increase in the molecular biology (VEGF - basal fibroblast growth factor) for arena and field players in an (800m) youth event. - Determine whether there are statistically significant differences between Fartlek training and the increase in molecular biology and some physical variables for the players (800m) in the arena and field for youth. - Determine whether the Fartlek training method is the most appropriate to achieve statistically significant differences in the research variables for the players (800m) in the arena and field for youth. The researchers used the experimental method for its suitability and the nature of the rese

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