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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 Mar 31 2025
Journal Name
The Iraqi Geological Journal
Evaluation of Machine Learning Techniques for Missing Well Log Data in Buzurgan Oil Field: A Case Study
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The investigation of machine learning techniques for addressing missing well-log data has garnered considerable interest recently, especially as the oil and gas sector pursues novel approaches to improve data interpretation and reservoir characterization. Conversely, for wells that have been in operation for several years, conventional measurement techniques frequently encounter challenges related to availability, including the lack of well-log data, cost considerations, and precision issues. This study's objective is to enhance reservoir characterization by automating well-log creation using machine-learning techniques. Among the methods are multi-resolution graph-based clustering and the similarity threshold method. By using cutti

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Publication Date
Wed Jun 01 2022
Journal Name
Analytical Methods In Environmental Chemistry Journal
Design a continuous microfluidic flow cell for turbidimetric-flow injection technology: A new approach for routine analysis of active pharmaceutical formulations
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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Spectral Technique for Baud Time Estimation
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A new approach for baud time (or baud rate) estimation of a random binary signal is presented. This approach utilizes the spectrum of the signal after nonlinear processing in a way that the estimation error can be reduced by simply increasing the number of the processed samples instead of increasing the sampling rate. The spectrum of the new signal is shown to give an accurate estimate about the baud time when there is no apriory information or any restricting preassumptions. The performance of the estimator for random binary square waves perturbed by white Gaussian noise and ISI is evaluated and compared with that of the conventional estimator of the zero crossing detector.

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Publication Date
Wed Jan 01 2020
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees20
Opto- electrical properties of p-SnSe:S/N-Si heterojunction for solar cell application
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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Physics: Conference Series
The combined effectiveness of magnetic force and heat\mass transfer on peristaltic transportation “Hyperbolic Tangent” Nanofluid in a Slopping Non-Regular Non-symmetric Channel.
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Abstract<p>in the present article, we present the peristaltic motion of “Hyperbolic Tangent nanofluid” by a porous area in a two dimensional non-regular a symmetric channel with an inclination under the impact of inclination angle under the impact of inclined magnetic force, the convection conditions of “heat and mass transfer” will be showed. The matter of the paper will be further simplified with the assumptions of long wave length and less “Reynolds number”. we are solved the coupled non-linear equations by using technical analysis of “Regular perturbation method” of series solutions. We are worked out the basic equations of continuity, motion, temperature, and volume fraction</p> ... Show More
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Publication Date
Mon Jun 30 2003
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study of the Drying of Ethanol using Zeolite Molecular Sieves
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Publication Date
Fri Jan 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Preparation, Characterization, Theoretical and Biological Study of new Complexes with mannich base , 2chloro –N-5-(Piperidin -1-ylmethylthio)-1, 3, 4- Thiadiazol-2-yl)acetamide
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A new Mannich base ligand was prepared by reacting the 2-chloro.-N-(5-mercapto-1, 3, 4-thiadazol -2-yl) acetamide and Piperidine in the presence (formaldehyde) (L) ligand. A series of ligand complexes were prepared from (L) with the metal ion Co (II), Ni (II), Cu (II), Pd (II), Pt (IV), and Au (III). Various spectroscopic techniques such as C.H.N.S, FTIR, UV-VIS, , 1HNMR, 13CNMR, Magnetic moment, and molar conductivity successfully characterize the obtained compounds. The M: L ratio was determined using the molar ratio method in solution. All prepared compounds' antibacterial and antifungal activity was studied against two types of bacteria and one type of fungi at a rate of 0.02M. The standard ΔH° f and ΔEb of the ligands an

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Publication Date
Fri Nov 03 2023
Journal Name
Lecture Notes In Electrical Engineering
Towards Space Sensor Network and Internet of Things: Merging CubeSats with IoT
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Publication Date
Mon Mar 08 2021
Journal Name
Surgical Neurology International
Ruptured giant aneurysm of a cortical middle cerebral artery: A case report
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Background:

Aneurysms of the cortical branches of the middle cerebral artery (MCA) are rare. They usually are secondary to traumatic or infectious etiologies and are rarely idiopathic. The specific characteristics of idiopathic aneurysms in such location are not well defined in the literature. The authors report a rare case of a ruptured giant idiopathic cortical MCA aneurysm with review of the available literature on this clinical entity.

Case Description:

A 24-year-old female presented with headache, disturbed level of consciousness, and right-sided weakness. Imaging studies showed a left frontoparietal intracer

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Publication Date
Fri Jun 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Crisis management effective of business organizations in the era of managerial technique: a philosophical study
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At a time of increasing human potential in the face of crises and risks through the use of technology on a large scale and steadily in various fields of life, and the vulnerability of business organizations as a result of mistakes. The failure of a sudden these errors or omissions or symptoms. Also, some crises occur outside the control of management, others caused by leakage of important information and sometimes secret may be a strategy or a new plan or new project occurs outside the organization to the opposite of what is planned. Therefore, the crisis management are critical to all organizations, because the active management of the crisis helps to ensure the continued prosperity of the organization. Here comes from the resea

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