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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
Sun Jan 01 2017
Journal Name
Aro-the Scientific Journal Of Koya University
A Comparative Study for String Metrics and the Feasibility of Joining them as Combined Text Similarity Measures
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Publication Date
Sat Nov 22 2025
Journal Name
Journal Of Physical Education
Academic Achievement Level and Its Relationship with Some Fundamental Skills in Fencing for Third Year College Students
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Publication Date
Thu Oct 01 2020
Journal Name
Plant Archives
Development, validation, and pharmaceutical dosage forms application of hydrophilic interaction chromatography assay for the quantification of theophylline
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The present work establishes and validates HILIC strategies simple, accurate, exact and precise in pure form and inpharmaceutical dosage for separating and determining theophylline. These methods are developed on HILIC theophyllineseparation in columns ZIC2 and ZIC3. The eluent was prepared by mixing buffer (20% sodium acetate-40 mM, pH 5.5), 80%acetonitrile. The flow rate is 0.8 mL/min, with gradient elution and UV detection at 270 nm. In the ZIC2 and ZIC3 columns oftheophylline determining, the concentration range was 0.01-4μg.ml-1. The lower limit of detection and quantification fortheophylline were determined as 0.130, 0.190 μg.ml-1 and accuracy were 99.70%, 99.58% on ZIC2 and ZIC3, respectively. TheHILIC methods developed and validat

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Calibration and Verification of the Hydraulic Model for Blue Nile River from Roseires Dam to Khartoum City
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This research represents a practical attempt applied to calibrate and verify a hydraulic model for the Blue Nile River. The calibration procedures are performed using the observed data for a previous period and comparing them with the calibration results while verification requirements are achieved with the application of the observed data for another future period and comparing them with the verification results. The study objective covered a relationship of the river terrain with the distance between the assumed points of the dam failures along the river length. The computed model values and the observed data should conform to the theoretical analysis and the overall verification performance of the model by comparing i

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Publication Date
Thu Jun 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
A Comparison Between Maximum Likelihood Method And Bayesian Method For Estimating Some Non-Homogeneous Poisson Processes Models
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Abstract

The Non - Homogeneous Poisson  process is considered  as one of the statistical subjects which had an importance in other sciences and a large application in different areas as waiting raws and rectifiable systems method , computer and communication systems and the theory of reliability and many other, also it used in modeling the phenomenon that occurred by unfixed way over time (all events that changed by time).

This research deals with some of the basic concepts that are related to the Non - Homogeneous Poisson process , This research carried out two models of the Non - Homogeneous Poisson process which are the power law model , and Musa –okumto ,   to estimate th

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Publication Date
Sat Nov 22 2025
Journal Name
Journal Of Administration And Economics
Emotional intelligence and its relationship to leadership style Althoilahdrash field in the General Company for Cotton Industries
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Improving the Performance of Constructed Wetland Microbial Fuel Cell (CW- MFC) for Wastewater Treatment and Electricity Generation
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The current study deals with the performance of constructed wetland (CW) incorporating a microbial fuel cell (MFC) for wastewater treatment and electricity generation. The whole unit is referred to as CW-MFC. This technique involves two treatments; the first is an aerobic treatment which occurs in the upper layer of the system (cathode section) and the second is anaerobic biological treatment in the lower layer of the system (anode section). Two types of electrode material were tested; stainless steel and graphite. Three configurations for electrodes arrangement CW-MFC were used. In the first unit of CW-MFC, the anode was graphite plate (GPa) and cathode was also graphite plate (GPc), in the second CW-MFC unit, the anode was stainless steel

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Publication Date
Wed Jan 01 2020
Journal Name
International Journal Of Psychosocial Rehabilitation
Psychological pressures and their relationshiptothe competitive orientation of football playersinthe Iraqi Premier League for the 2018-2019season
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Publication Date
Fri May 01 2020
Journal Name
Iraqi Geological Journal
RESERVE ESTIMATION OF LATE MIOCENE INJANA CLAYSTONE BEDS FOR PORTLAND CEMENT AND BRICK INDUSTRY, MIDDLE OF IRAQ
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Publication Date
Sat Apr 01 2023
Journal Name
International Journal Of Electrical And Computer Engineering
Intrusion detection method for internet of things based on the spiking neural network and decision tree method
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The prevalence of using the applications for the internet of things (IoT) in many human life fields such as economy, social life, and healthcare made IoT devices targets for many cyber-attacks. Besides, the resource limitation of IoT devices such as tiny battery power, small storage capacity, and low calculation speed made its security a big challenge for the researchers. Therefore, in this study, a new technique is proposed called intrusion detection system based on spike neural network and decision tree (IDS-SNNDT). In this method, the DT is used to select the optimal samples that will be hired as input to the SNN, while SNN utilized the non-leaky integrate neurons fire (NLIF) model in order to reduce latency and minimize devices

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