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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 Nov 01 2022
Journal Name
Energy Reports
Thermal effectiveness of solar collector using Graphene nanostructures suspended in ethylene glycol–water mixtures
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Publication Date
Mon Jan 01 2024
Journal Name
International Journal Of Hydrogen Energy
Modeling of electrocatalytic hydrogen evolution via high voltage alkaline electrolyzer with different nano-electrocatalysts
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Publication Date
Tue Dec 05 2023
Journal Name
Engineering, Technology &amp; Applied Science Research
Theoretical Analysis of Composite RC Beams with Pultruded GFRP Beams subjected to Impact Loading
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Glass Fiber Reinforced Polymer (GFRP) beams have gained attention due to their promising mechanical properties and potential for structural applications. Combining GFRP core and encasing materials creates a composite beam with superior mechanical properties. This paper describes the testing encased GFRP beams as composite Reinforced Concrete (RC) beams under low-velocity impact load. Theoretical analysis was used with practical results to simulate the tested beams' behavior and predict the generated energies during the impact loading. The impact response was investigated using repeated drops of 42.5 kg falling mass from various heights. An analysis was performed using accelerometer readings to calculate the generalized inertial load

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Investigating of Charge Transfer in Cu/F8 Using Donor-Acceptor Model due Quantum Transition
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in this paper, we study and investigate a simple donor-acceptor model for charge transfer formation using a quantum transition theory. The transfer parameters which enhanced the charge transfer and the rate of the charge transfer have been calculated. Then, we study the net charge transfer through interface of Cu/F8 contact devices and evaluate all transfer coefficients. The charge transfer rate of transfer processes is found to be dominated in the low orientation free energy and increased a little in decreased potential at interface comparison to the high potential at interface. The increased transition energy results in increasing the orientation of Cu to F8. The transfer in the system was more active when the system has large driving for

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Publication Date
Thu Dec 14 2023
Journal Name
Iete Journal Of Research
Performance Enhancement of VLC-NOMA Employing Beamforming Function based vehicle-to-multivehicle Communication system
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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Environmental Engineering And Science
Fenton-like degradation of direct blue dye using green synthesised Fe/Cu bimetallic nanoparticles
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This study relates to synthesis of bentonite-supported iron/copper nanoparticles through the biosynthesis method using eucalyptus plant leaf extract, which were then named E-Fe/Cu@B-NPs. The synthesised E-Fe/Cu@B-NPs were examined by a set of experiments involving a heterogeneous Fenton-like process that removed direct blue 15 (DB15) dye from wastewater. The resultant E-Fe/Cu@B-NPs were characterised by scanning electron microscopy, Brunauer–Emmet–Teller analysis, zeta potential analysis, Fourier transform infrared spectroscopy and atomic force microscopy. The operating parameters in batch experiments were optimised using Box–Behnken design. These parameters were pH, hydrogen peroxide (H2O2

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Publication Date
Sun Apr 01 2012
Journal Name
2012 International Conference On Future Communication Networks
Efficient method to find the multiplicative inverse in GF (2&lt;sup&gt;m&lt;/sup&gt;) using FPGA by exponentiation to (2&lt;sup&gt;k&lt;/sup&gt;)
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Publication Date
Sun Apr 01 2012
Journal Name
2012 International Conference On Future Communication Networks
Efficient method to find the multiplicative inverse in GF (2&lt;sup&gt;m&lt;/sup&gt;) using FPGA by exponentiation to (2&lt;sup&gt;k&lt;/sup&gt;)
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Multiplicative inverse in GF (2 m ) is a complex step in some important application such as Elliptic Curve Cryptography (ECC) and other applications. It operates by multiplying and squaring operation depending on the number of bits (m) in the field GF (2 m ). In this paper, a fast method is suggested to find inversion in GF (2 m ) using FPGA by reducing the number of multiplication operations in the Fermat's Theorem and transferring the squaring into a fast method to find exponentiation to (2 k ). In the proposed algorithm, the multiplicative inverse in GF(2 m ) is achieved by number of multiplications depending on log 2 (m) and each exponentiation is operates in a single clock cycle by generating a reduction matrix for high power of two ex

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Publication Date
Mon Jan 01 2007
Journal Name
Saudi Medical Journal
Free testosterone, luteinizing hormone/follicle stimulating hormone ratio and pelvic sonography in relation to skin manifestations in patients with polycystic ovary syndrome
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KE Sharquie, AA Al-Bayatti, AI Al-Ajeel, AJ Al-Bahar, AA Al-Nuaimy, Saudi medical journal, 2007 - Cited by 63

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Publication Date
Fri Sep 02 2022
Journal Name
Rawal Medical Journal
Comminuted intra-articular distal radius fractures treated by ligamentotaxis external fixation with and without bone marrow injection to prevent late metaphyseal collapse
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Objective: To compare the radiological and functional outcomes of patients of Comminuted intraarticular distal radius fractures treated with or without bone marrow injection along with external fixator ligamentotaxis. Methodology: This prospective comparative study on 41 patients with comminuted intra-articular lower end radius fractures distributed patients randomly into two groups depending on whether an aspirate of bone marrow was injected at the fracture site two weeks after fracture management with external fixation ligamentotaxis. Results: The mean age was 35.8 years, with male predominance. The radiological parameters (radial height, radial inclination, and volar tilt) at the 6th month follow up were lower in the group who did not re

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