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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
Mon Oct 21 2019
Journal Name
Civil Engineering Journal
Non-Smooth Behavior of Reinforced Concrete Beam Using Extended Finite Element Method
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Flexure members such as reinforced concrete (RC) simply supported beams subjected to two-point loading were analyzed numerically. The Extended Finite Element Method (XFEM) was employed for the treatment the non-smooth h behaviour such as discontinuities and singularities. This method is a powerful technique used for the analysis of the fracture process and crack propagation in concrete. Concrete is a heterogeneous material that consists of coarse aggregate, cement mortar and air voids distributed in the cement paste. Numerical modeling of concrete comprises a two-scale model, using mesoscale and macroscale numerical models. The effectiveness and validity of the Meso-Scale Approach (MSA) in modeling of the reinforced concrete beams w

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Publication Date
Fri Aug 01 2014
Journal Name
2014 36th Annual International Conference Of The Ieee Engineering In Medicine And Biology Society
Spectral analysis of resting state magnetoencephalogram activity in patients with bipolar disorder
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Publication Date
Tue Dec 20 2022
Journal Name
International Journal Of Emerging Technologies In Learning (ijet)
Effect of Augmented Reality Technology on Spatial Intelligence among High School Students
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Spatial Intelligence is a mental ability to understand and solve real-world problems. These visual-spatial representations are fundamental in learning various "STEM" topics, like digital drawing, art presentations, creating graphical representations, 2D designs. Opportunity to interact with real and/or virtual objects. It is a good opportunity in applying new techniques such as the augmenter, which is able to clarify mathematical tables, concepts and generalizations greatly to the visualization, understanding and mastery of concepts mathematically. The purpose of the research is to investigate impact of using AR technology in developing spatial intelligence for secondary school students, Baghdad. The quasi-experimental design was us

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Publication Date
Tue Jun 01 2021
Journal Name
Journal Of Engineering
Evaluation of Using Magnetized Water in Leaching Salts in Sandy Loam Soil
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Many studies and researchers have reported significant evidence that some physical properties of water can be changed as it passes through a magnetic field that can improve water use.  This can have a promising potential for applications, especially in the fields of irrigation and drainage. In this research, magnetized water was used to leach salt-affected sandy loam soil. A test rig was designed and constructed to investigate the effects of magnetized water on leaching soil. The rig consists of a magnetization device that can provide variable intensity. Water was supplied from a constant head reservoir to the magnetization device then to the soils that were placed in plastic columns. Five different magnetic intensi

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Publication Date
Mon Jan 01 2024
Journal Name
Open Veterinary Journal
Effect of selenium nanoparticle on lipid profile in local Awassi male lambs
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Background: This research describes the methodology used for the preparation of selenium nanoparticles from Pseudomonas aeruginosa and their administration to lambs for lipid profile checking, administration of selenium nanoparticles as a medication in lambs results in hypolipidemia. Aim: The study aimed to investigate the potential of selenium nanoparticles in improving lipid profiles in lambs. Methods: Healthy lambs (n=10) of similar age and weight were selected for the study. The animals were housed in individual pens with free access to water and a standard diet. The lambs were randomly divided into two groups: the control group (n=5) and the treatment group (n=5). The control group received a standard diet, while the treatme

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Publication Date
Sun Apr 02 2023
Journal Name
Mathematical Modelling Of Engineering Problems
Traffic Classification of IoT Devices by Utilizing Spike Neural Network Learning Approach
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Whenever, the Internet of Things (IoT) applications and devices increased, the capability of the its access frequently stressed. That can lead a significant bottleneck problem for network performance in different layers of an end point to end point (P2P) communication route. So, an appropriate characteristic (i.e., classification) of the time changing traffic prediction has been used to solve this issue. Nevertheless, stills remain at great an open defy. Due to of the most of the presenting solutions depend on machine learning (ML) methods, that though give high calculation cost, where they are not taking into account the fine-accurately flow classification of the IoT devices is needed. Therefore, this paper presents a new model bas

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Engineering
Dual Stages of Speech Enhancement Algorithm Based on Super Gaussian Speech Models
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Various speech enhancement Algorithms (SEA) have been developed in the last few decades. Each algorithm has its advantages and disadvantages because the speech signal is affected by environmental situations. Distortion of speech results in the loss of important features that make this signal challenging to understand. SEA aims to improve the intelligibility and quality of speech that different types of noise have degraded. In most applications, quality improvement is highly desirable as it can reduce listener fatigue, especially when the listener is exposed to high noise levels for extended periods (e.g., manufacturing). SEA reduces or suppresses the background noise to some degree, sometimes called noise suppression alg

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Publication Date
Thu Mar 13 2025
Journal Name
Corporate And Business Strategy Review
An empirical examination of working capital management strategy in paper manufacturing companies
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This work is licensed under a Creative Commons Attribution 4.0 International License. Abstract This study examines the working capital management

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Publication Date
Tue Jan 01 2019
Journal Name
Indian Journal Of Forensic Medicine &amp; Toxicology
Immunohistochemical Assessment of SOX2 Expression in Iraqi Patients with Gastric Carcinoma (GC)
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Publication Date
Sun Aug 01 2021
Journal Name
Journal Of Composites For Construction
Prediction of Concrete Cover Separation in Reinforced Concrete Beams Strengthened with FRP
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