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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
Tue Oct 10 2023
Journal Name
Current Trends In Biotechnology And Pharmacy
In silico Molecular Docking and Scrutinizing Druglike Properties of Selected Phytoconstituents Against TAK1, Xanthin Oxidase, and IL-1 β Targets in Gouty Arthritis
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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Drinking water quality evaluation of hand pumping wells using water quality index and standard algal toxicity testing in Mansoura and Talkha cities, Egypt
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Six house-hold Abyssinian pumps distributed in different villages of Mansoura (Mans-I, Mans-II and Mans-III) and Talkha (Talk-I, Talk-II and Talk-III) cities, Egypt, have been selected for regular seasonal water quality assessment during 2017. Water samples have been collected within the mid-periods of four seasons Standard assessment tools were employed for the integrated water quality assessment including Water Quality Index (WQI) and ISO standard algal toxicity test. WQI displayed remarkable local and seasonal variations with excellent (≥ 90) and good (70 - 89) only recorded for water samples collected from Mans-I pump located in sparsely populated area and far 50 meters only from the eastern (Damietta) branch of Nile River. WQI of

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Publication Date
Fri Jan 01 2021
Journal Name
Artificial Intelligence For Covid-19
An Efficient Mixture of Deep and Machine Learning Models for COVID-19 and Tuberculosis Detection Using X-Ray Images in Resource Limited Settings
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Publication Date
Thu Aug 01 2024
Journal Name
Materials Science In Semiconductor Processing
Enhancing charge transfer in 0D/2D cobalt sulfide/boron-doped graphitic carbon nitride heterojunction photocatalyst for degradation of organic pollutants under LED illumination
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Semiconductor-based photocatalytic processes are widely applied as ecofriendly technology for degrading organic pollutants. Establishing photocatalytic heterojunctions with Z-type photocarriers transfer pathways is projected to be a superb strategy to enhance photocatalytic behavior. In this paper, novel and stable (0D/2D) heterojunctions of CoS-embedded boron-doped g-C3N4 (CoS/BCN) with a high rate of charges transfer/separation were assembled for degradation of malachite green dye (MG). The CoS/BCN photocatalyst achieves a photodegradation efficiency of 96.9 % within 1 h of LED illumination, which is 2.5 and 1.4-fold enhancement compared with bare g-C3N4 and BCN, respectively. Besides, the results of species-trapping trials exhibited that

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Publication Date
Tue Jun 23 2026
Journal Name
Journal Of Molecular Structure
Cu(II) Complex of a Novel Azo Derivative from Vanillin : Synthesis, Characterization, Dyeing, Corrosion Inhibition, Anticancer Activity, DFT, Molecular Docking and ADME Studies
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In the ongoing series of our research, we prepared a new multifunctional azo-vanillin ligand (HL) and its Cu(II) complex to investigate their potential as versatile compounds for industrial/pharmaceutical purposes. Structural integrity was determined through spectroscopic analyses (FT-IR, NMR, Mass and UV-Vis), highlighting a distorted square planar geometry for the metal complex. The ligand was examined for its dyeing potential on wool and cotton with the latter showing better substantivity to cellulosic fibers and behaving as a good direct dye having excellent washing fastness. Furthermore, leveraging its surface-active properties, the ligand was tested as a green corrosion inhibitor for C-45 steel in a saline medium (3.5% NaCl) acr

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Publication Date
Thu Aug 01 2013
Journal Name
Desalination And Water Treatment
Competitive biosorption of Pb(II), Cr(III), and Cd (II) from synthetic wastewater onto heterogeneous anaerobic biomass in single, binary, and ternary batch systems
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Biosorption of lead, chromium, and cadmium ions from aqueous solution by dead anaerobic biomass (DAB) was studied in single, binary, and ternary systems with initial concentration of 50 mg/l. The metal-DAB affinity was the same for all systems. The main biosorption mechanisms were complexation and physical adsorption of metallic cations onto natural active functional groups on the cell wall matrix of the DAB. It was found that biosorption of the metallic cations onto DAB cell wall component was a surface process. The main functional groups involved in the metallic cation biosorption were apparently carboxyl, amino, hydroxyle, sulfhydryl, and sulfonate. These groups were part of the DAB cell wall structural polymers. Hydroxyle groups (–O

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Publication Date
Wed Jun 24 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Cone Beam Computed Tomography in an Evaluation and Diagnosis of Anatomical Variations and Pathological Lesions in Maxillary Sinus Prior to Maxillary Sinus Lift Surgery
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Abstract: Thorough assessment of the Maxillary,Sinus is very important. Recently 3-dimensional imagewith Cone Beam Computed Tomography (CBCT) is very dependable in Maxillary Sinus diagnosis. The aim of this study is to: shade light on the role of (CBCT) diagnosis of the maxillary sinus anatomical variation and pathological finding among smokers and nonsmokers prior to maxillary sinus lift techniques. Materials and Method: In this study 60 males with age ranged between 20-50 years old, referred for (CBCT) assessment of maxillary sinus in the Specialist Health Center of AL-Sadder city. The scanning were performed using Kodak 9500 (CBCT), the KV was 90, mA10 and scanning time 10 s. Voxel size 0.3mm with( DICOM ) software on a multiplaner re

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Publication Date
Wed Dec 30 2020
Journal Name
Al-kindy College Medical Journal
Effectiveness of conventional phototherapy, intensive phototherapy and exchange transfusion in treating neonatal jaundice at Fatima Al-Zahra Hospital for maternity and children in Baghdad
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Background: Neonatal hyperbilirubinemia is a common disease in neonates especially in early days of birth that requires a good and successful treatment for reducing the severity and its complications that can produce important and irreversible effects.

Objectives: To evaluate the effectiveness of conventional phototherapy, intensive phototherapy and exchange transfusion on outcomes of neonatal jaundice at Fatima Al-Zahra Hospital for maternity and child care in Baghdad.

Patients & Methods: A retrospective study was carried out using medical records of neonates with diagnosis of unconjugated jaundice, admitted in the septic neonatal care unit of Fatima Al-Zahra hospital over 6 months period b

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Publication Date
Tue Jun 12 2018
Journal Name
المجلة العراقية لبحوث السوق وحماية المستهلك
BIOLOGICAL ASPECTS AND PREDATORY EFFICIENY OF PREDATOR Chilocorus bipustulatus (L.) COLEOPTERA :COCCINELLIDAE ON DATE PALM SCALE Parlatoria blanchardi (T.) DIASPIDIDAE: HOMOPTERA UNDER LABORATORY CONDITIONS.
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Laboratory studies were conducted at the biological control unit, college of Agriculture, University of Baghdad to evaluate some biological aspects of the predator Chilocorus bipustulatus (Coleoptera: Coccinellidae), which is considered one of the most important predators on many insect pests, especially the scale insect, Parlatoria blanchardi, (Homoptera: Diaspididae) on date palms. The results showed that biological parameters of the predator were varied according to different degree of temperature. Egg incubation period was significantly different and reached to 7.5 and 5.44 day at 25 and 30°C respectively, Fertility was the same 100% at both temperature degrees. Larval growth periods were 17.41 and 16.12 day as well as the mortality du

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Publication Date
Mon Mar 13 2017
Journal Name
Journal Of Baghdad College Of Dentistry
Localization of Maxillary Impacted Canine Using Cone Beam Computed Tomography for Assessmentof Angulation, Distance From Occlusal Plane, Alveolar Width and Proximity to Adjacent Teeth
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ABSTRACT Backgrounds: Maxillary canine impaction is complicated and time consuming to treat, for being highly diverse in inclination and location; it may be a companied by root resorption of the neighboring teeth. CBCT has been used for its' diagnostic reliability in localization of impacted canine and revealing its' serious local complications. Objectives: Localization of maxillary impacted canine using cone beam computed tomography for assessment of angulation, distance from occlusal plane, alveolar width and proximity to adjacent teeth. Subjects and Methods: The study sample was 33 subjects 16 females and 17 males attended to Al-Wasitti general hospital in Baghdad city-Oral and maxillofacial radiology department for CBCT scan investigati

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