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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
Sat Apr 09 2022
Journal Name
Journal Of Biomolecular Structure And Dynamics
Elucidating novel antibacterial compounds from the NPASS database against the FimH lectin domain for the treatment of urinary tract infections: an in-silico study
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Publication Date
Wed Oct 17 2018
Journal Name
Journal Of Economics And Administrative Sciences
comparison between the methods estimate nonparametric and semiparametric transfer function model in time series the Using simulation
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 The transfer function model the basic concepts in the time series. This model is used in the case of multivariate time series. As for the design of this model, it depends on the available data in the time series and other information in the series so when the representation of the transfer function model depends on the representation of the data In this research, the transfer function has been estimated using the style nonparametric represented in two method  local linear regression and cubic smoothing spline method The method of semi-parametric represented use semiparametric single index model, With four proposals, , That the goal of this research is comparing the capabilities of the above mentioned m

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Publication Date
Tue Dec 15 2020
Journal Name
Al-academy
Methods of Acting Performance and Watching Industry in Street Theatre- Play (Sold) - A Model: بهاء زهير كاظم
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  The audience is one of the important practical elements in the theatrical show and its importance is not confined to its static activity as a receiver element only, rather it went beyond that issue as an effective and influential element in the proceedings of the show and the process of meaning construction, that it gains an active role in the construction and production of the connotation that influences and is influenced by the actor, where the communication channels are open between the two sides, consequently a kind of watching and joint interaction happens between them. Thus, it has become necessary for the actor to create a suitable environment for the onlookers in order for it to be an essential part of the show system. The

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Publication Date
Wed Dec 18 2019
Journal Name
Baghdad Science Journal
Molecular and Immunological Methods to Confirm Toxiginicity (Microcystin Production) of Westiellopsis Prolifica Isolated from Tigris River – Iraq
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Several toxigenic cyanobacteria produce the cyanotoxin (microcystin). Being a health and environmental hazard, screening of water sources for the presence of microcystin is increasingly becoming a recommended environmental procedure in many countries of the world. This study was conducted to assess the ability of freshwater cyanobacterial species Westiellopsis prolifica to produce microcystins in Iraqi freshwaters via using molecular and immunological tools. The toxigenicity of W. prolifica was compared via laboratory experiments with other dominant bloom-forming cyanobacteria isolated from the Tigris River: Microcystis aeruginosa, Chroococcus turigidus, Nostoc carneum, and Lyngbya sp. signifi

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Publication Date
Tue Oct 23 2018
Journal Name
Journal Of Economics And Administrative Sciences
Processing of missing values in survey data using Principal Component Analysis and probabilistic Principal Component Analysis methods
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The idea of ​​carrying out research on incomplete data came from the circumstances of our dear country and the horrors of war, which resulted in the missing of many important data and in all aspects of economic, natural, health, scientific life, etc.,. The reasons for the missing are different, including what is outside the will of the concerned or be the will of the concerned, which is planned for that because of the cost or risk or because of the lack of possibilities for inspection. The missing data in this study were processed using Principal Component  Analysis and self-organizing map methods using simulation. The variables of child health and variables affecting children's health were taken into account: breastfeed

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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
The artistic and performing methods of the sass dance in Baghdad "An Analytical Study": أمير علي رضا
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The research study includes shedding light on the sas dance in Iraq, as it is one of the popular legacies that are rich in the Mesopotamian civilization and because of the different practices it has in the different occasions on which these dances are held. Which is one of the kinetic arts widespread among the classes of Iraqi society. The researcher explained its features and artistic content that characterizes Iraqi music. The (methodological framework) reviewed the justification, importance and purpose of the research, and the limits of the research that included the (National Troupe of Folk Art) as a human limit to discover the artistic methods of the Sas dance and then define the terms of the search. The "theoretical framework" cont

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
Features of wisdom and methods in the approach of Imam Hassan al-Askari (Peace Be upon Him)
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Wisdom is the separation and distinction between aim in the word and work and the lack thereof in accordance with the knowledge surrounding the arts of science, which reached a thorough understanding of things and put them in the quorum. In this research, I have tried to discern the characteristics of the wisdom of Imam Hassan al-Askari (peace be upon him) and to explain his methods and actions which are indicative of the various facets of wisdom required by the nature of the actions and behavior that he has to deal with. Or future mother.
The second topic was devoted to the style of Imam (p) and his wisdom in the situations that necessitated the diversity of methods of dealing such as the method of concealment and the method of refer

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Study electron transport coefficients for Ar, O<sub>2</sub> and their mixtures by using EEDF program
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Publication Date
Sat Jun 01 2013
Journal Name
Int. J. Nanoelectronics And Materials
Comparsion of the physical properties for CdS and CdS doped PVA thin films prepared by spray pyrolysis
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Publication Date
Fri May 17 2013
Journal Name
International Journal Of Computer Applications
Applied Minimized Matrix Size Algorithm on the Transformed Images by DCT and DWT used for Image Compression
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