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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 Jan 01 2024
Journal Name
Fusion: Practice And Applications
A Hybrid Meta-Heuristic Approach for Test Case Prioritization and Optimization
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The application of the test case prioritization method is a key part of system testing intended to think it through and sort out the issues early in the development stage. Traditional prioritization techniques frequently fail to take into account the complexities of big-scale test suites, growing systems and time constraints, therefore cannot fully fix this problem. The proposed study here will deal with a meta-heuristic hybrid method that focuses on addressing the challenges of the modern time. The strategy utilizes genetic algorithms alongside a black hole as a means to create a smooth tradeoff between exploring numerous possibilities and exploiting the best one. The proposed hybrid algorithm of genetic black hole (HGBH) uses the

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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
Fabrication and characterization of n-InSb Heterojunction for optoelectronic device
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The operating characteristics of optoelectronic devices depend critically on the properties physical of the constituent materials, interesting compound has been focused on this research formed from group III and V of the periodic table. Thin film n-InSb heterjuntion were successfully fabricated on p-Si substrates by thermal evaporation technique at different annealing temperature (as prepared, 400,500,600) °C. The effect of annealing temperature on the structural, surface morphology, optical and optoelectronic properties of InSb films were investigated and studied. The crystal structure of the film was characterized by X-ray diffraction and techniques. AFM techniques inspect the surface morphology of InSb films, the study presented the val

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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
Fabrication and characterization of n- InSb Heterojunction for optoelectronic device
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Publication Date
Wed Apr 19 2017
Journal Name
Iraqi Dental Journal
Matching the Iris Color of Ocular Prosthesis Using an Eye Contact Lens: New Technique
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Publication Date
Tue Oct 19 2021
Journal Name
Biochem
A Neuro-Fuzzy Technique for the Modeling of β-Glucosidase Activity from Agaricus bisporus
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This paper proposes a neuro-fuzzy system to model β-glucosidase activity based on the reaction’s pH level and temperature. The developed fuzzy inference system includes two input variables (pH level and temperature) and one output (enzyme activity). The multi-input fuzzy inference system was developed in two stages: first, developing a single input-single output fuzzy inference system for each input variable (pH, temperature) separately, using the robust adaptive network-based fuzzy inference system (ANFIS) approach. The neural network learning techniques were used to tune the membership functions based on previously published experimental data for β-glucosidase. Second, each input’s optimized membership functions from the ANF

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
On Generalized Continuous Fuzzy Proper Function from a Fuzzy Topological Space to another Fuzzy Topological Space
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The purpose of this paper is to introduce and study the concepts of fuzzy generalized open sets, fuzzy generalized closed sets, generalized continuous fuzzy proper functions and prove results about these concepts.

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Publication Date
Sun Jun 05 2011
Journal Name
Baghdad Science Journal
Synthesis, spectroscopic and biological studies of some metal complexes with orthoamino hydrazo benzene
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Ortho amino hydrazobenzene (L) has been prepared from the reaction of ortho amino phenyl thiol with phenyl hyrazan in mole ratio(1:1). It has been characterized by elemental analysis (C, H, N), IR, UV–Vis. The complexes of the bivalent ions (Co, Ni, Cu, Zn, Pd, Cd, Hg and Pb) and the trivalent (Cr) have been prepared and characterized too. The structural have been established by elemental analysis(C,H,N), IR , UV – Vis spectra , conductivity measurements , atomic absorption and magnetic susceptibility . The complexes showed characteristic behaviour of octahedral geometry around the metal ion and the( N,N) ligand coordinated in bidentate modeexcept with pd showed square planer. ? ,kf , ?max for the complexes were estimated too .

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Publication Date
Sun Jun 05 2011
Journal Name
Baghdad Science Journal
Synthesis, spectroscopic and biological studies of some metal complexes with orthoamino hydrazo benzene
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Ortho amino hydrazobenzene (L) has been prepared from the reaction of ortho amino phenyl thiol with phenyl hyrazan in mole ratio(1:1). It has been characterized by elemental analysis (C, H, N), IR, UV–Vis. The complexes of the bivalent ions (Co, Ni, Cu, Zn, Pd, Cd, Hg and Pb) and the trivalent (Cr) have been prepared and characterized too. The structural have been established by elemental analysis(C,H,N), IR , UV – Vis spectra , conductivity measurements , atomic absorption and magnetic susceptibility . The complexes showed characteristic behaviour of octahedral geometry around the metal ion and the( N,N) ligand coordinated in bidentate modeexcept with pd showed square planer. ? ,kf , ?max for the complexes were estimated too . ? for Co

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Publication Date
Wed Jun 30 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
ELECTROCHEMICAL PREPARATION OF A MOLECULAR IMPRINTED POLYMER ELECTRODE FOR ESTEMATION OF ASPIRIN USING TWO DIFFERENT FUNCTIONAL MONOMERS.: ELECTROCHEMICAL PREPARATION OF A MOLECULAR IMPRINTED POLYMER ELECTRODE FOR ESTEMATION OF ASPIRIN USING TWO DIFFERENT FUNCTIONAL MONOMERS.
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For aspirin estimated, a molecularly imprinted polymer MIP-ASP electrodes were generated by electro-polymerization process, the electrodes were prepared by combining the template (aspirin) with (vinyl acetate (VA), 1-vinylimidizole (VIZ) as a functional monomer and N, N-methylene bisacrylamide (MBAA) as crosslinkers using benzoyl peroxide (BPO) as an initiator. The efficiency of the membrane electrodes was analyzed by differential pulse voltammetry (DPV). Four electrodes were synthesized using two different plasticizers, di-butyl sebacate (DBS), di-octyl phthalate (DOP) in PVC matrix. Scanning electron microscopy (SEM) was used to describe the generated MIP, studying the electrodes properties, the slope, detection limit, and life

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Publication Date
Sun Dec 01 2024
Journal Name
Russian Journal Of General Chemistry
Synthesis, Characterization, and Biological Evaluation for New Derivatives Based on 2Сhloro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
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