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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 surface that separates the metal from harsh acid solution and thereby protects it from destructive disintegration, according to the AFM study. The experimental findings are supported by the theoretical method of density functional theory (DFT) at the B3LYP/6-311 ++G basis set for inhibitor.

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Publication Date
Wed May 01 2024
Journal Name
Tropical Journal Of Pharmaceutical Research
Validation of UV-visible spectrophotometric method for niclosamide in different media
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Purpose: To validate a UV-visible spectrophotometric technique for evaluating niclosamide (NIC) concentration in different media across various values of pH. Methods: NIC was investigated using a UV-visible spectrophotometer in acidic buffer solution (ABS) of pH 1.2, deionized water (DW), and phosphate buffer solution (PBS), pH 7.4. The characterization of NIC was done with differential scanning calorimeter (DSC), powder X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR). The UV analysis was validated for accuracy, precision, linearity, and robustness. Results: The DSC spectra showed a single endothermic peak at 228.43 °C (corresponding to the melting point of NIC), while XRD and FTIR analysis confirmed the identit

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Publication Date
Wed May 01 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
Simulation Physical and Chemical Blowing Agents for Polyurethane Foam Production
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Abstract<p>Use of computer simulation to quantify the effectiveness of blowing agents can be an effective tool for optimizing formulations and for the adopting of new blowing agents. This paper focuses on a mass balance on blowing agent during foaming including the quantification of the amount that stays in the resin, the amount that ends up in the foam cells, and the pressure of the blowing agent in the foam cells. Experimental data is presented both in the sense of developing the simulation capabilities and the validating of simulation results.</p>
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Publication Date
Sun May 01 2022
Journal Name
Rimak International Journal Of Humanities And Social Sciences
BUILDING THE MEDIA MESSAGE AND DESIGNING IT THROUGH INFOGRAPHICS
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The study aims to identify how to build the media message in an artistic design style (infographic) to reach the mechanism of building the media message by infographic in the researched news sites. For the survey method, which is one of the best methods used to study the subject of the research, the researcher used the method of content analysis, the employee of the research tool, a quantitative and qualitative content analysis form for the study of 74 infographics that appeared during the research period in the research sample sites. The study revealed a number of results, most notably 1. The surveyed sites employed the information in a manner based on images, shapes and data, that is, through the use of the visual element and the

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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
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
Sun Dec 01 2013
Journal Name
Political Sciences Journal
Activities of International Studies Branch
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نشاطات فرع الدراسات الدولية

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Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Experimental and theoretical study of (PVC) nanoparticles prepared by laser ablation in ethanol
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In this manuscript divide into two parts the first experimental and the second theoretical. The experimental part of polyvinyl chloride (PVC) can be used with aluminum (30%). Nanomaterials are synthesized by a laser pulse melting solution by ethanol. The effect of laser on the structural, morphological, optical, and electrical properties of nanoparticles (PVC) was examined by UV spectroscopy, x-ray diffraction (XRD), electron microscopy (TEM). The theoretical part of the DFT can be used to approximate the generalized gradient of the Perdew, Burke, and Ernzerhof (PBE) / 6-31G (d) groups, which were created using additional Gaussian 09 software through Gaussian 5.08. To build PVC nanocrystal pure which chemical formula [(C2H3Cl)n] and build (

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Publication Date
Sat Jun 19 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Serum Chitotriosidase level as a Novel Biomarker for Therapeutic Monitoring of Nephropathic Cystinosis among the Iraqi children
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Background: Cystinosis is a rare autosomal recessive lysosomal storage disease with high morbidity and mortality. It is caused by mutations in the CTNS gene that encodes the cystine transporter, cystinosin, which leads to lysosomal cystine accumulation. It is the major cause of inherited Fanconi syndrome, and should be suspected in young children with failure to thrive and signs of renal proximal tubular damage. The diagnosis can be missed in infants, because not all signs of renal Fanconi syndrome are present during the first months of life. Elevated white blood cell cystine content is the cornerstone of the diagnosis. Since chitotriosidase (CHIT1 or chitinase-1) is mainly produced by activated macrophages both in normal and inflammator

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Publication Date
Fri Mar 25 2022
Journal Name
Asian Journal Of Biochemistry, Genetics And Molecular Biology
Evaluation of the Simple Sequence Repeats to Work as a Phase Variation with the Neisseria meningitidis Genome
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Background: The most crucial mechanism of genetic variation in N. meningitidis is the slipped strand mispairing, this mechanism generates Phase variation using simple sequence repeat (SSR) and is commonly used by the N. meningitidis to escape the immune system despite its function in eradicating the pathogenic and commensal bacteria. Some of simple sequence repeats (SSRs) that located within the genome works as phase variation while other SSRs have no role in generating phase variation mechanisms. Therefore, Aim: the main goal of the current in silico study was to detect the probability of SSR to enroll with phase variation for the entire N. meningitidis genome. Methods: Different criteria were used to judge SSR as

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Publication Date
Wed Mar 04 2026
Journal Name
Journal Of Molecular Pathology
From Dysbiosis to Tissue Destruction: Periodontal Pathogens as Inducers of Gingival Epithelial–Mesenchymal Transition (A Narrative Review)
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Periodontitis is a dysbiosis-driven inflammatory disease in which a pathogenic subgingival biofilm disrupts the host–microbe equilibrium and promotes progressive loss of tooth-supporting tissues. While periodontal destruction has traditionally been explained mainly through the host immune response, increasing experimental and clinical evidence suggests that epithelial–mesenchymal transition (EMT)-like changes in the gingival epithelium may contribute to barrier failure and tissue remodeling during disease progression. EMT is characterized by reduced epithelial adhesion and polarity, alongside a shift toward a mesenchymal-like phenotype with enhanced motility and impaired epithelial barrier function. This narrative review focuses

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