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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Tue Jan 29 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Liquidity Banking and Its Impact on the Return and Risk: Applied Research in the Rasheed Bank
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The research aims to measure and analyze the reality of liquidity in the Rasheed Bank and determine their impact on risk and return in order to identify the extent of the efficiency of the management of liquidity by the Bank and how to employ them in a profitable investment areas, and analysis of the compatibility of the liquidity gap and gap the balance sheet (sensitive interest rate) and affected net interest Change prices, and through the adoption of style ladder recommended Meritassets and liabilities by the Central Bank of Iraq, as it is an important and vital aspects in commercial banks' management, when there is a commonly used optimizing the resources of the bank available, it means that there is a banking efficient management is

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Publication Date
Thu Oct 01 2009
Journal Name
Iraqi Journal Of Physics
Crystal Growth of Semiconductor CuAl0.4Ti0.6Se2 and studding the Structural Properties of its Alloy and Thin Film
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Tetragonal compound CuAl0.4Ti0.6Se2 semiconductor has been prepared by
melting the elementary elements of high purity in evacuated quartz tube under low
pressure 10-2 mbar and temperature 1100 oC about 24 hr. Single crystal has been
growth from this compound using slowly cooled average between (1-2) C/hr , also
thin films have been prepared using thermal evaporation technique and vacuum 10-6
mbar at room temperature .The structural properties have been studied for the powder
of compound of CuAl0.4Ti0.6Se2u using X-ray diffraction (XRD) . The structure of the
compound showed chalcopyrite structure with unite cell of right tetragonal and
dimensions of a=11.1776 Ao ,c=5.5888 Ao .The structure of thin films showed

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Publication Date
Fri Dec 01 2023
Journal Name
Jordan Journal Of Biological Sciences
Extraction of Klebsiella pneumoniae and Candida albicans Biofilm and Studying their Cytotoxic Effects on Human Lymphocytes
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Publication Date
Sun Dec 31 2023
Journal Name
Biomedical And Pharmacology Journal
Extraction, Isolation and Structure Elucidation of Two Phenolic Acids from Aerial Parts of Celery and Coriander
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Celery and coriander are vastly applied in modern medicine and traditionally because various medicinal and nutritional benefits depend on their medicinal characteristics. The study aimed to detect, isolate and compare extracts contents of phenolic acids (caffeic and p-coumaric acids) in ethyl acetate fraction of fresh and dry aerial parts of coriander (Coriandrum sativum L.) and celery (Apium graveolens L.) of the Apiaceae family. The extraction of these constituents was carried out by maceration method using 70% ethanol and fractionation was done by using petroleum ether, and ethyl acetate. The existence of caffeic and p-coumaric acids in aerial part extracts of two plants was identified by thin-layer chromatography (TLC) and high-

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Publication Date
Sun Jan 06 2019
Journal Name
Arabian Journal Of Geosciences
Iron Content Variations in Sphalerite and Their Effects on Reflectance and Internal Reflections under Reflected Light
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Publication Date
Mon Mar 07 2022
Journal Name
Journal Of Inorganic And Organometallic Polymers And Materials
Mechanical Characteristics and Thermal Stability of Hybrid Epoxy and Acrylic Polymer Coating/Nanoclay of Various Thicknesses
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Publication Date
Thu Jun 01 2023
Journal Name
Russian Journal Of Organic Chemistry
New Quinolin-2-one, Indazole, and Benzisoxazole Derivatives Derived from Chalcones: Synthesis, Characterization, and Biological Activity
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Publication Date
Thu Jun 25 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Comparing the Efficacy of Paracetamol, Diclofenac, and Ketorolac on Post-Appendectomy Outcomes in Children and Adolescents
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Abstract

urgent surgical intervention and appendectomy until now represent standard treatment for uncomplicated cases of appendicitis. Nausea, vomiting and pain after surgery are the most frequent issues facing patients and affecting patient quality of life and responsible for many cases of readmission after surgery. Ketorolac and diclofenac represent the most commonly prescribed non-steroidal anti-inflammatory used in postoperative setting and they cause many side effects as gastrointestinal, kidney and cardiac adverse effect in addition to increased risk of bleeding. Paracetamol is currently among the most frequently prescribed medication worldwide and it can be used safely for all age groups. This study aimed

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Publication Date
Tue Dec 26 2017
Journal Name
Al-khwarizmi Engineering Journal
Experimental Modeling and Optimization of Fatigue Life and Hardness of Carbon Steel CK35 under Dynamic Buckling
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Abstract

 

The aim of this paper is to model and optimize the fatigue life and hardness of medium carbon steel CK35 subjected to dynamic buckling. Different ranges of shot peening time (STP) and critical points of slenderness ratio which is between the long and intermediate columns, as input factors, were used to obtain their influences on the fatigue life and hardness, as main responses. Experimental measurements of shot peening time and buckling were taken and analyzed using (DESIGN EXPERT 8) experimental design software which was used for modeling and optimization purposes. Mathematical models of responses were obtained and analyzed by ANOVA variance to verify the adequacy of the models. The resul

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Publication Date
Sun Nov 20 2022
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
ISOLATION AND IDENTIFICATION OF BACTERIA THAT PRODUCE AMYLASE: ISOLATION AND IDENTIFICATION OF BACTERIA THAT PRODUCE AMYLASE
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Thirty six bacteria were isolated from various sourcesc (soil, starch, cooked rice and other foods) and subjected to a series of primary screening tests to obtain the optimal isolation to production of amylase. The volume of producing zone by logal indicator for (Seven) isolates of the secondary screening by measuring the enzymatic activity and specific enzymatic activity. The isolate A4 was found to be the most efficient for production of amylase. Then this isolate was diagnosed through microscopic, vitek 2 system technique. in addition by gentic diagnesis through gene 16s of the genes nitrogen bases by use the polymerase chain reaction (PCR) which reached 1256 bases. In comparison to the available information at the National Center for

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