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THEORETICAL MODELING OF THE ELECTRONIC PROPERTIES CORE AND SURFACE OF CdSe1-xTex CHALCOGENIDE NANOCRYSTALS VIA DFT CALCULATION
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Publication Date
Thu Oct 20 2022
Journal Name
Nano Biomedicine And Engineering
DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa

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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Theoretical study to find the thermal stress and strain generated in the Wood silica using lasers
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In this research study theory to find the stress and emotion gases in the glass as a result of exposure to pulses of the laser beam has been the study using vehicles three major on-system axes cylindrical (r, 0, z), where I took three models of glass silica glass soda glass fused and shedtwo types of lasers where the study showed that the thermal stresses and emotions ...

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Publication Date
Thu Jun 02 2016
Journal Name
Alustath Journal For Human And Social Sciences
Islamic Electronic Libraries and The service for downloading Research and Comic books (PDF): An Evaluation study
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The research aims to evaluate Islamic electronic libraries and their service for downloading research and illustrated books, explaining their origins, features and types. The research was limited to the libraries available on the Internet that provide the service for downloading research and illustrated books. The researcher relied on the survey approach to identify the libraries and a sample of them (20 libraries) was selected. For the purpose of evaluating it according to five criteria related to the preparation and publication of Islamic electronic libraries (the responsible party, the goals and objectives, the year, the services it provides, the sections and subject specializations of its contents) and five criteria related to the servi

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Publication Date
Sun Jan 01 2017
Journal Name
Rsc Advances
Investigation of the post-annealing electromagnetic response of Cu–Co oxide coatings via optical measurement and computational modelling
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The annealing temperature (200–500 °C) effects of optical frequency response on the dielectric functions of sol–gel derived CuCoOx thin film coatings: experimental and modelling.

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Publication Date
Sat Jan 01 2022
Journal Name
International Journal Of Low-carbon Technologies
Performance evaluation of the photovoltaic thermal system with a fin array and surface zigzag layout
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Abstract<p>Solar photovoltaic (PV) has many environmental benefits and it is considered to be a practical alternative to traditional energy generation. The electrical conversion efficiency of such systems is inherently limited due to the relatively high thermal resistance of the PV components. An approach for intensifying electrical and thermal production of air-type photovoltaic thermal (PVT) systems via applying a combination of fins and surface zigzags was proposed in this paper. This research study aims to apply three performance enhancers: case B, including internal fins; case C, back surface zigzags; and case D, combinations of fins and surface zigzags; whereas the baseline smooth duct rep</p> ... Show More
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Publication Date
Tue Dec 22 2020
Journal Name
Modern Applications Of Geotechnical Engineering And Construction Geotechnical Engineering And Construction
Numerical Modeling of Honeycombed Geocell Reinforced Soil
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Shallow foundations have been commonly used to transfer load to soil layer within the permissible limits of settlement based on the bearing capacity of the soil. For most practical cases, the shape of the shallow foundation is of slight significance. Also, friction resistance forces in the first layers of soils are negligible due to non-sufficient surrounding surface area and compaction conditions. However, the bearing capacity of a shallow foundation can be increased by several techniques. Geocell is one of the geosynthetic tool applied mainly to reinforce soil. This study presents a numerical approach of honeycombed geocell steel panels reinforcing the sandy soil under shallow foundation, and several parameters are investigated such as th

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Publication Date
Sun Sep 22 2019
Journal Name
Baghdad Science Journal
Geometry, and Normal Modes of Vibration (3N-6) for Di and Tetra-Rings Layer (6, 0) Linear (Zigzag) SWCNTs; A DFT Treatment
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            Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequ

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Publication Date
Wed Oct 04 2023
Journal Name
History Of Medicine
Theoretical Biological Activities and Docking studies of new amino-acids Derivatives of Oseltamivir for The Treatment of Coronavirus Disease 2019
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Antiviral medications may be the best choices for COVID-19 treatment until particular therapeutic treatments become available. Tamiflu (oseltamivir) is a neuraminidase inhibitor licensed for the management and defense against influenza types A and B. Oseltamivir-based medication combinations are currently being used to treat COVID-19 patients who also have the new coronavirus 1 SARS-CoV-2. 1 Oseltamivir administration was related with a less time spent in the hospital, quicker recovery 1 and discharge, and a decreased mortality rate. Docking is a modern computational method for identifying a hit molecule by assessing the binding ability of molecular medicines within the binding target pocket. In this work, we chose 21 ligand compounds that

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Publication Date
Thu Jan 27 2022
Journal Name
Eurasian Chemical Communications
Equilibrium and kinetic modeling studies for the adsorption-desorption of methyl violet 10B onto leather waste
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In this study, vegetable tanned leather waste of cow (VTLW-C) is used as adsorbent for removing methyl violet 10B dye from aqueous solution. The VTLW-C adsorbent was characterized by FTIR and SEM in order to evaluate its surface properties before using in adsorption experiments. Batch adsorption method was applied to study the effect of different factors such as weight of leather waste, time of shaking, and starting concentration of methyl violet 10B dye. Different isothermal models such as Langmuir, Freundlich, Temkin and Dubinin-Radushkevich (D–R) were used to analyze the experimental data. Kinetic study proceeds using (PFO) kinetic model and (PSO) kinetic model. The results showed better agreement with the Freundlich model; this means

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