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Influence of the variation in the Hubbard parameter (<i>U</i>) on activation energies of CeO<sub>2</sub>-catalysed reactions
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Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.

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Publication Date
Wed Sep 20 2023
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Bioactivity Evaluation for Some Metal Ions Complexes with New Ligand Derived from 2-hydroxy-1- napthaldehyed
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The newly synthesized Schiff base ligand (E)-2-((2-phenylhydrazono)methyl)naphthalen-1-ol (phenyl hydrazine derivative), is allowed to react with each of the next mineral ion: Ni2+, Cu2+, Zn2+andCd2+successfully resulting to obtain new metal complexes with different geometric shape. The formation of Schiff base complexes and also the origin Schiff base is indicated using LC-Mass that manifest the obtained molar mass, FT-IR proved the occurrence of coordination through N of azobenzene and O of OH by observing the shifting in azomethines band and appearing of M-N and N-O bands. Moreover, we can also detect by such apparatus, the presence of aquatic water molecule inside the coordination sphere. UV-Vis spectra of all resultants reveale

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Publication Date
Thu Oct 01 2020
Journal Name
Biochemical & Cellular Archives
THE STUDY ON ABILITY OF ESCHERICHIA COLI ISOLATED FROM DIFFERENT CLINICAL CASES TO BIOFILM FORMATION AND DETECTION OF CSGD GENE RESPONSIBLE FOR PRODUCE CURLI (FIMBRIAE)
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A total of 165 clinical sample included Urine, Swab wounds and Burns were collected from Baghdad Governorate. Results showed that rate all isolates of E. coli was 50(30.3%) and rate of urine infection was 46(92%) and rate of swab wounds infection 4(8%). Where was diagnostic based on streaked on MacConkey agar, then single colony was transferred to Eosin Methylene Blue (EMB). Identification some of the biochemical test included: Catalase test, Oxidase test, Indole test, Methyl red, Vogues - Proskauer test and Citrate Utilization test. Then confirmed by the Vitek - 2 Compact System. The ability of E.coli isolate to biofilm formation to be studied it is considered one of the most important factors of virulence and has role in causing injury an

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Publication Date
Tue Jan 31 2017
Journal Name
Journal Of Engineering
A Study on the Removal of Direct Blue 71 Dye From Textile Wastewater Produced From State Company of Cotton Industries by Electrocoagulation Using Aluminum Electrodes
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The removal of direct blue 71 dye from a prepared wastewater was studied employing batch electrocoagulation (EC) cell. The electrodes of aluminum were used. The influence of process variables which include initial pH (2.0-12.0), wastewater conductivity (0.8 -12.57) mS/cm , initial dye concentration (30 -210) mg/L, electrolysis time  (3-12) min, current density (10-50) mA/cm2   were studied in order to maximize the color removal from wastewater. Experimental results showed that the color removal yield increases with increasing pH until pH 6.0 after that it decreased with increasing pH. The color removal increased with increasing current density, wastewater conductivity, electrolysis time, and decreased with increasing the concen

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Publication Date
Mon Dec 05 2022
Journal Name
Baghdad Science Journal
Effects of Castor Oil Nanoemulsion Extracted by Hexane on the Fourth Larval stage of Culex quinquefsciatus from Al Hawizeh Marsh/Iraq, and Non- Targeted Organism
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           The current study aims to show the importance of plant products as mosquitocides against Culex quinquefasciatus. Castor oil Nanoemulsions were subedit in various ratios including castor oil, ethanol, tween 80, and deionized water by using ultrasonication. Thermodynamic, centrifugation, PH, assay which improved that the formula  of 10 ml  of castor  oil, ethanol  5ml, tween 80 (14 ml) and deionized water 71ml was more stable than other formulas. The stable formula of castor oil nanoemulsion was characterized by transmission electron microscopy (TEM) and dynamic light scattering (DLS). Nanoemulsion droplets were spherical in shape and were found to have a Z-average diameter of 87.4nm. A concentration of ca

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Publication Date
Sun Jun 04 2017
Journal Name
Baghdad Science Journal
The Comparison Effect of Nickel (II) and Cadmium (II) Complexes with Aqueous Extract of Tecrium polium.L (Ja,adah) Plant on Hepatocellular Carcinoma Cell Line HeP2
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Cancer stay to be one of the leading causes of death throughout the world due to a limited success to use treatments. The new synthesized metal complexes with formula: [Ni L2 (H2O)2]. 2.5 E t OH and [Cd L2]. ½ H2O Where L = Bis [ 5 – ( P – nitrophenyl ) - 4 – phenyl 1 , 2 , 4 – trazol – 3 – dithiocarbamato hydrazide ] and the aqueous extract of Teucrium polium L.(TP) plant (Ja,adahin Arabic) were examined against growth cells of hepatocellular Carcinoma cell Line ( HeP2 ). The cytotoxicity assay of cancer cell line was used for determination of inhibition rate with three concentrations; (62.5, 105 and 250 µg /200µl). The aqueous extract of TP plant induced death of cancer cells by significant elevation of the inhib

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
The Effect of White Rot Fungus (Ganoderma sp) as Decomposers on Composting Using Combination of Cattle Feces and Water Hyacinth (Eichhornia crassipes) as Organic Matter
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In Indonesia, cattle feces (CF) and water hyacinth (WH) plants are abundant but have not been widely revealed. The use of microorganisms as decomposers in the fermentation process has not been widely applied, so researchers are interested in studying further. This study was to evaluate the effect of the combination of CF with WH on composting by applying white-rot fungal (WRF) (Ganoderma sp) microorganism as a decomposer. A number of six types of treatment compared to R1(ratio of CF:WH)(25%:75%)+WRF; R2(ratio of CF:WH)(50%:50%)+WRF; R3(ratio of CF:WH)(75%:25%)+WRF; R4(ratio of CF:WH)(25%:75%) without WRF; R5(ratio of CF:WH)(50%:50%) without WRF; R6(ratio of CF:WH)

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Effects of 650 nm Diode Laser and 532 nm Frequency-Doubled Q-Switched Nd:YAG Laser on The Growth of Candida albicans, With and Without Photosensitizers
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This work describes an experimental setup to evaluate the photodynamictoxicity of 650 nm diode laser and 532 nm Frequency-doubled Q-Switched Nd:YAG laser on the growth of Candida albicans as well as the potential fungicidal effect when combining the laser irradiation with specific photosensitizers namely methylene blue, toluidine blue, acridine orange and safranin O. In this study the findings showed that the number of colony-forming units per millilitre (CFU/ml) of C. albicans decreased with increasing exposure time. In particular in the case of the frequency doubled Nd:YAG laser combined with safranin O, the best lethal effect occurred at 11 minutes exposure time with 2.26 J/cm² energy density (89.18% reduction) in comparison with the

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Publication Date
Sun Mar 28 2021
Journal Name
Journal Of The College Of Education For Women
Social Protection and its Impact on the Cohesion of Vulnerable Groups: A Field Study of a Sample Social Protection Network Beneficiaries: دينا داود محمد المولى
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Social protection meets different aspects of the needs of vulnerable groups, such as the economic, health, education, and family relations and ties in the Iraqi society. This is because vulnerable groups have suffered from social and economic influences that have negative implications on the social reality as a whole. Poverty is a case in point, which paved the way to frequent setbacks that have led to social structure instability. Accordingly, the present study aims to examine the role and effect of the Net of Social Protection Program in equally distributing social protection to curb or mitigate any negative consequnces that might happen to the poor segments and vulnerable people, who are succeptible to shocks, such as: the orphans, un

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Publication Date
Fri Dec 20 2024
Journal Name
Journal Of Baghdad College Of Dentistry
An evaluation of an Iraqi phosphate-bonded investment and a commercial type on the marginal fit of ceramometalcopings using three different investing and burnout techniques
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Background: The accuracy of fitness of any dental casting is imperative for the success of any prosthodontic treatment. From the time that dental casting was first introduced, efforts have been made to produce more accurate and better fitted castings with minimal marginal discrepancy. The aim of this in vitro study was to evaluate the effects of three different investing and burnout techniques on the vertical marginal discrepancies ofceramometalcopings invested with two types of phosphate- bonded investments. Materials and methods: Sixty wax patterns were fabricated on a standardized prepared brass die representing an upper central incisor by the aid of a custom-made split mold. Three different investing and burnout techniques were applied

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Publication Date
Wed Sep 30 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Adopting International Financial Reporting Standard No. (9) Financial Instruments - Recognition and Measurement of Accounting for Shares and its Reflection on the Financial Statements of Companies
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Many financial institutions invest their surplus funds in stocks, either to obtain dividends or for trading purposes and to obtain profits from the difference between the cost and the selling price, and investment in shares represents an important part of the financial position of financial institutions applying to the common accounting system of banks and insurance companies, in addition to their impact It is clear on the result of the activity of these institutions.The aim of the research is to define what the shares and their types are, and to indicate the accounting treatments needed to move towards the process of adopting the International Financial Reporting Standard No. (9) and its reflection on its financial statements. I

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