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Study of the Transition State of SnO<sub>2</sub> Cluster with NO<sub>2</sub> Gas Molecule via Density Functional Theory
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Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO2 clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO2 clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 05 was used to investigate the geometrical structure of SnO2 cluster nanostructures and the nitrogen molecule. Spectroscopic analysis of the force constant, IR, Raman scattering and reduced masses as a function of frequencies had been investigated and compared to the experimental value of longitudinal optical (LO) modes of 690[Formula: see text]cm[Formula: see text] for SnO2 and 1600[Formula: see text]cm[Formula: see text] for NO2.

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Calcium Oxide Impregnated on Silica from Duck Egg Shells and Rice Husks as Heterogeneous Catalysts for Biodiesel Synthesis
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Biodiesel can be prepared from various types of vegetable oils or animal fats with the aid of a catalyst.
Calcium oxide (CaO) is one of the prospective heterogeneous catalysts for biodiesel synthesis. Modification
of CaO by impregnation on silica (SiO2) can improve the performance of CaO as catalyst. Egg shells and rice
husks as biomass waste can be used as raw materials for the preparation of the silica modified CaO catalyst.
The present study was directed to synthesize and characterize CaO impregnated SiO2 catalyst from biomass
waste and apply it as catalyst in biodiesel synthesis. The catalyst was synthesized by wet impregnation
method and characterized by x-ray diffraction, x-ray fluorescence, nitr

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Publication Date
Mon Aug 19 2024
Journal Name
Chemical Papers
In vitro and in silico evaluation of 4'-hydroxy-[1,1'-biphenyl]-4-carbohydrazide Schiff base and oxadiazole derivatives targeting EGFR allosteric site
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Publication Date
Mon Nov 01 2021
Journal Name
Journal Of Physics: Conference Series
Light scattering detector based on light-emitting diodes-Solar cells for a flow analysis of Warfarin in pure form and pharmaceutical formulations
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Abstract<p>Continuous turbidimetric analysis (CTA) for a distinctive analytical application by employing a homemade analyser (NAG Dual & Solo 0-180°) which contained two consecutive detection zones (measuring cells 1 & 2) is described. The analyser works based on light-emitting diodes as a light source and a set of solar cells as a light detector for turbidity measurements without needing further fibres or lenses. Formation of a turbid precipitated product with yellow colour due to the reaction between the warfarin and the precipitation reagent (Potassium dichromate) is what the developed method is based on. The CTA method was applied to determine the warfarin in pure form and pharmaceu</p> ... Show More
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Publication Date
Sun Jan 01 2023
Journal Name
Process Safety And Environmental Protection
Applications of advanced oxidation processes (Electro‑Fenton and sono‑electro‑Fenton) for COD removal from hospital wastewater: Optimization using response surface methodology
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Publication Date
Tue Nov 25 2025
Journal Name
Inorganic Chemistry Communications
Synthesis, spectroscopic and single-crystal analysis, and DFT studies of N₂O₂ diamine coordination complexes: solvent-driven geometry switching and NLO properties
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The design of coordination compounds with solvent-responsive optical properties remains a central challenge in molecular photonics. Here, we describe the synthesis and full characterisation of a symmetrical tetradentate diamine ligand, 3,3′-((1,2-phenylenebis(azanediyl))- bis(methanylylidene))bis(pentane-2,4-dione) (H₂L), and its neutral square-planar complexes [M(L)] (M(II) = Co, Ni, Cu). The Cu(II) complex crystallised as [Cu(L)]⋅0.5 (pyrazine), adopting a nearly square-planar geometry (τ₄ = 0.06) in the solid state, as confirmed by single-crystal X-ray diffraction. In DMSO solution, UV–Vis spectra revealed reversible axial coordination of two solvent molecules, driving a transformation to a distorted octahedral geometry. Struc

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Publication Date
Mon Sep 23 2024
Journal Name
Journal Of Inorganic And Organometallic Polymers And Materials
Quaternary Biocomposite of Chitosan-Polyvinyl Alcohol/Food Grade Algae/ Montmorillonite Clay for Cationic Methyl Violet 2B Dye Removal: Optimization and Desirability Functions
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Publication Date
Fri Jun 26 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Management of Independent Middle Mesial Canal in Mandibular First Molar Using Cone Beam Computed Tomography Imaging as an Adjunct – A Case Report
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The primary objective of root canal therapy is adequate biomechanical preparation of root canal system followed by 3D obturation.in clinics we are encountered with several anatomical variations, which we need to manage efficiently. One of the major factors responsible for failure of root canal therapy is missed canals. Recent technological advances have given the clinician opportunity to identify anatomical variations and treat them to satisfaction.

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Publication Date
Wed May 28 2025
Journal Name
International Linguistics Research
A Pragmatic Analysis of Modality in English Academic Texts in Nigeria and Iraq تحليل تداولي للتصويغية في النصوص الانكليزية في نيجيريا و العراق
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Despite scholars’ attention on the typology of modality as a linguistic phenomenon, yet the use of modality across varieties of English is not well visible in communication-based researches that take semantics, pragmatics and discourse issues as the objects for their investigation. The paper generates its data from six M. A. dissertations from Nigerian University and equal number of the M. A. dissertations from Iraqi University to qualitatively and quantitatively investigate the contextual use of modality within the pragmatic perspective. The data analysis reveals that modality such as usuality, potentiality, necessity, probability and obligation in the dissertations encapsulates interpersonal and authorial voice in which the mean

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Publication Date
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
Application of Randomly Amplified Polymorphic DNA (RAPD) Technique to Estimate Genetic Distance among Some Methicillin Resistant Staphylococcus aureus Isolated from Different Iraqi Hospitals
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Methicillin resistant Staphylococcus aureus (MRSA) is one of the principal nosocomial causative agents. This bacterium has the capability to resist wide range of antibiotics and it is responsible for many diseases like skin, nose and wounds infection. In this study, randomly amplified polymorphic DNA (RAPD)-PCR was applied with ten random primers to examine the molecular diversity among methicillin resistant Staphylococcus aureus (MRSA) isolates in the hospitals and to investigate the genetic distance between them. 90 Isolates were collected from clinical specimens from Iraqi hospitals for a total of 90 isolates. Only 10 strains (11.11%) were found to be MRSA. From these 10 primers, only 9 gave clear amplification products. 91 fragment l

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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of The College Of Languages (jcl)
ЯВЛЕНИЯ ПОЛИСЕМИИ И ОМОНИМИИ В СПЕЦИАЛИЗИРОВАННОЙ ТЕРМИНОСИСТЕМЕ (на материале геодезической терминологии) Homonymy and Polysemy in Technical Terminology: Terms of Geodesy as an Example
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Aннотация

В статье представлены явления полисемии и омонимии в специализированной терминосистеме, а именно в геодезической терминологии; определены предпосылки и причины возникновения полисемии и омонимии в профессиональном языке в области геодезии и кадастра; установлены различия и взаимосвязь между понятиями омонимия и полисемия; выделены главных типы полисемантических тер

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