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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 Jul 23 2023
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Future of Engineered Phage Therapy for Clostridium difficile Infections
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Bacteriophages have the potential to eliminate both antibiotic-resistant and sensitive bacteria; as a result, they have become a major focus of such research. In contrast to antibiotics, which assault the entire bacterial population without discrimination, bacteriophages have a limited set of characteristics that allow them to target infectious microbes while avoiding friendly species (commensal microbiota). Nevertheless, large groups of naturally occurring bacteriophages that are well-differentiated and selective for the most clinically recognized pathogenic bacterial strains are required. Utilizing genetic engineering techniques that modify the target phage genome to synthesize phages with known characteristics in a brief period o

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Publication Date
Sun Jan 01 2012
Journal Name
International Journal Of Cyber-security And Digital Forensics (ijcsdf)
Genetic Algorithm Approach for Risk Reduction of Information Security
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Nowadays, information systems constitute a crucial part of organizations; by losing security, these organizations will lose plenty of competitive advantages as well. The core point of information security (InfoSecu) is risk management. There are a great deal of research works and standards in security risk management (ISRM) including NIST 800-30 and ISO/IEC 27005. However, only few works of research focus on InfoSecu risk reduction, while the standards explain general principles and guidelines. They do not provide any implementation details regarding ISRM; as such reducing the InfoSecu risks in uncertain environments is painstaking. Thus, this paper applied a genetic algorithm (GA) for InfoSecu risk reduction in uncertainty. Finally, the ef

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Publication Date
Fri Jan 01 2021
Journal Name
E3s Web Of Conferences
Selecting Appropriate Delivery System for Implementation of Green Buildings
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Green buildings are considered more efficient than traditional buildings due to the incorporated techniques and the multidisciplinary specializations required to comply with their specifications, in addition to the advanced commissioning, which undergoes before handing over the buildings to the owners to ensure requirements conformance. As a result, the appropriate selection of a project delivery system acts as the essential factor that affects the performance of the project. This research aims at building a system that helps to select the best method to implement green buildings. Through studying the recent research approaches in project delivery systems, the factors that affect the selection of the optimal implementation method fo

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Publication Date
Wed May 01 2024
Journal Name
Journal Of Engineering
Assessment of Rutting Resistance for Fiber-Modified Asphalt Mixtures
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Rutting is one of the most complex and widespread types of distress. The rutting is frequently observed on Iraqi roads, especially at the checkpoints, forming a significant hazard on the asphalt layers. Factors such as heavy loads and high temperatures contribute to this distress. Adding fibers to a hot mix asphalt (HMA) effectively improves performance and extends the lifespan of the flexible pavement. This article used glass, steel, and basalt fibers. The wheel tracking test assessed the fibre-asphalt mixture for rutting resistance and compared it with the mix without adding fibers (control HMA). Meanwhile, the microscopic structure of fibres and asphalt mixture modified with fibers was examined using the Field Emission Scanning E

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Publication Date
Tue Jun 03 2025
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Comparison of some artificial neural networks for graduate students
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Artificial Neural Networks (ANN) is one of the important statistical methods that are widely used in a range of applications in various fields, which simulates the work of the human brain in terms of receiving a signal, processing data in a human cell and sending to the next cell. It is a system consisting of a number of modules (layers) linked together (input, hidden, output). A comparison was made between three types of neural networks (Feed Forward Neural Network (FFNN), Back propagation network (BPL), Recurrent Neural Network (RNN). he study found that the lowest false prediction rate was for the recurrentt network architecture and using the Data on graduate students at the College of Administration and Economics, Univer

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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Characterization of CuO thin films for gas sensing applications
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Nanostructural cupric oxide (CuO) films were prepared on Si and glass substrate by pulsed laser deposition technique (PLD) using laser Nd:YAG, using different laser pulses energies from 200 to 600 mJ. The X-ray diffraction pattern (XRD) of the films showed a polycrystalline structure with a monoclinic symmetry and preferred orientation toward (111) plane with nano structure. The crystallite size was increasing with increasing of laser pulse energy. Optical properties was characterized by using UV–vis spectrometer in the wave lengthrange (200-1100) nm at room temperature. The results showed that the transmission spectrum decreases with the laser pulses energy increase. Sensitivity of NO2 gas at different operating temperatures, (50°C,

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Publication Date
Sat Jan 01 2011
Journal Name
Software Engineering And Computer Systems
Practical Adoptions of T-Way Strategies for Interaction Testing
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Publication Date
Sat Dec 10 2022
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn: 2789-3219 )
Actual Benefits of Zinc for Cardiovascular Diseases: Mini Review
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The leading causes of death, particularly among the elderly, are cardiovascular illnesses, which are frequently linked to altered lifestyle patterns. Numerous academic studies on health and disease have stressed the role of micronutrients like zinc. Furthermore, both healthy and unwell patients are increasingly consuming dietary supplements that contain micronutrients for wellbeing. Cardiovascular disease can be brought on by trace element deficiencies, particularly zinc insufficiency. This study's goal is to analyze current theories regarding the benefits of zinc supplementation for people with cardiovascular problems. We used reliable websites like Google Scholar, PubMed, and Research Gate to find the most recent papers. Preprints

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Publication Date
Thu Jan 31 2019
Journal Name
Journal Of The College Of Education For Women
Comparison Study in Sarcasm For University of Baghdad Staff
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Sarcasm is conceders one patterns of undesirable communication, which causes social problems in humans relationships because of the contradictory verbal and nonverbal expressions is known sarcasm may defined , statements with intent to belittle others in different situations, dealing with the individual deliberately, to diminish the will or overwhelmed by the recipe stupid, which generate a reaction when a person listener, raising the intentions of ridicule and undermine it, and this may happen is different from the irony interest increased in sarcasm since the development of scientists "Watzlawick '" and Bevin "Jackson's" in 1967 theory interactive and considered the sarcasm one interaction patterns in the social relationship, which use

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Publication Date
Mon Mar 14 2022
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Mathematical simulation of memristive for classification in machine learning
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