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A Theoretical Investigation of Chemical Bonding of a Heterometallic Trinuclear Cluster Containing Iridium and Ruthenium: [(Cp*Ir) (CpRu)2 (μ3-H) (μ-H)3] by QTAIM Approach
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  Numerous integral and local electron density’s topological parameters of significant metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)23-H) (μ-H)3]1 (Cp = η5 -C5Me5), (Cp* = η5 -C5Me4Et) were calculated and interpreted by using the quantum theory of atoms in molecules (QTAIM). The properties of bond critical points such as the delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density 2ρ(r), the local energy density H(r), the local potential energy density V(r) and ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison of the topological processes of different atom-atom interactions has become possible thanks to these results. In the core of the heterometallic tetrahydrido cluster, the Ru2IrH4 part, the calculations showed that there are no bond critical points (BCPs) or identical bond paths (BPs) between Ru-Ru and Ru-Ir. The distribution of electron densities is determined by the position of bridging hydride atoms coordinated to Ru-Ru and Ru-Ir, which significantly affects the bonds between these transition metal atoms. On the other hand, the results confirm that the cluster under study contains a 7c–11e bonding interaction delocalized over M3H4, as shown by the non-negligible delocalization index calculations. The small values for ρ(b) above zero, together with the small values, again above zero, for Laplacian 2ρ(b) and the small positive values for total energy density H(b), are shown by the Ru-H and Ir-H bonds in this cluster is typical for open-shell interactions. Also, the topological data for the bond interactions between Ir and Ru metal atoms with the C atoms of the cyclopentadienyl Cp ring ligands are similar. They show properties very identical to open-shell interactions in the QTAIM classification.

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Publication Date
Tue Feb 01 2022
Journal Name
Materials Chemistry And Physics
Structural, surface electronic bonding, optical, and mechanical features of sputtering deposited CrNiN coatings with Si and Al additives
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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Intelligent Systems
Optimizing genetic prediction: Define-by-run DL approach in DNA sequencing
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Abstract: The utility of DNA sequencing in diagnosing and prognosis of diseases is vital for assessing the risk of genetic disorders, particularly for asymptomatic individuals with a genetic predisposition. Such diagnostic approaches are integral in guiding health and lifestyle decisions and preparing families with the necessary foreknowledge to anticipate potential genetic abnormalities. The present study explores implementing a define-by-run deep learning (DL) model optimized using the Tree-structured Parzen estimator algorithm to enhance the precision of genetic diagnostic tools. Unlike conventional models, the define-by-run model bolsters accuracy through dynamic adaptation to data during the learning process and iterative optimization

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Publication Date
Fri Dec 01 2023
Journal Name
Case Studies In Chemical And Environmental Engineering
Removal of copper from a simulated wastewater by electromembrane extraction technique using a novel electrolytic cell provided with a flat polypropylene membrane infused with 1-octanol and DEHP as a carrier
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Publication Date
Thu Feb 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Developing the investment budgeting through evaluation of investment projects
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The aim of the research is to determine the impact of evaluating the investment projects in the development and preparation of investment budgets prepared by the economic units, since the investment projects are of an important and vital nature of the economic units, because these projects include the length of time for preparation and implementation and the accompanying period of this risk and uncertainties as well as need To the many funds to complete the project , The process of evaluating the implemented projects, which have been prepared an investment budget previously will contribute to the extent of matching the estimated data with the actual results or deviations, which is a step to avoid these errors in future p

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Publication Date
Tue Jan 17 2023
Journal Name
Karbala International Journal Of Modern Science
Biofunctionalization of polyetheretherketone implant material by bone-forming peptide-2 immobilization
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Polyetheretherketone (PEEK) has favorable biomechanical properties to be used as an implant material. Unfortunately, it is hydrophobic and does not promote cellular adhesion, which could result in poor integration with bone tissue. Bio-functionalization of PEEK surface with osteogenic peptides derived from bone extracellular matrix proteins is an exciting approach to encourage bone formation around the implant. In the current study, bone-forming peptide-2 was immobilized on PEEK surface using two different methods, using dopamine and a diglycidyl ether as conjugate compounds, respectively. Peptide quantification test revealed that the two strategies resulted in the most amount of peptides were attached with 0.5 mM concentration and no furth

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Publication Date
Tue Aug 01 2017
Journal Name
Catalysis Science & Technology
Decomposition of selected chlorinated volatile organic compounds by ceria (CeO 2)
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Chlorinated volatile organic compounds (CVOCs) are toxic chemical entities emitted invariably from stationary thermal operations when a trace of chlorine is present. Replacing the high-temperature destruction operations of these compounds with catalytic oxidation has led to the formulation of various potent metal oxides catalysts; among them are ceria-based materials. Guided by recent experimental measurements, this study theoretically investigates the initial steps operating in the interactions of ceria surface CeO2(111) with three CVOC model compounds, namely chloroethene (CE), chloroethane (CA) and chlorobenzene (CB). We find that, the CeO2(111) surface mediates fission of the carbon–chlorine bonds in the CE, CA and CB molecules via mo

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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Engineering
Performance of 2- Link Robot by utilizing Adaptive Sliding Mode Controller
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The Sliding Mode Control (SMC) has been among powerful control techniques increasingly. Much attention is paid to both theoretical and practical aspects of disciplines due to their distinctive characteristics such as insensitivity to bounded matched uncertainties, reduction of the order of sliding equations of motion, decoupling mechanical systems design. In the current study, two-link robot performance in the Classical SMC is enhanced via Adaptive Sliding Mode Controller (ASMC) despite uncertainty, external disturbance, and coulomb friction. The key idea is abstracted as follows: switching gains are depressed to the low allowable values, resulting in decreased chattering motion and control's efforts of the two-link robo

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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Quality Evaluation of Al-Rasheed Ready Concrete Mixture Plant By Using Six Sigma Approach
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The objective of this research work is to evaluate the quality of central concrete plant of Al-Rasheed Company by using Six Sigma approach which is a measure of quality that strives for near elimination of defects using the statistical methods to improve outputs that are critical to customers. The fundamental objective of Six Sigma methodology is the implementation of a measurement-based strategy that focuses on process improvement and variation reduction to reach delighting customers, and then suggesting an improvement system to improve the production of concrete in Al-Rasheed State Contracting Construction Company.
A field survey includes two parts (open and close questionnaire) that aimed to get the data and information required f

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Publication Date
Thu Jan 01 2015
Journal Name
Journal Of The College Of Languages (jcl)
A Pragmatic Analysis of Implied Meaning in Selected Poems by T.S. Eliot and Al-Sayyab
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In addition to its basic communicative function, language can be used to imply information that is not actually stated, i.e. addressers do not always state exactly (or directly) what they mean. Such instances fall within the domain of pragmatics in that they have to do with how addressers use language to communicate in a particular situation by implication rather than by direct statement. The researcher attempts to demonstrate that the beauty and the multiple layers of meaning in poetry can be better explored if the addressee looks at the lines from a pragmatic perspective in search for implied meaning. There are many devices that can convey implied meaning in poetry, among which are 'rhetorical', 'figurative' or 'literary' devices. But

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Publication Date
Sun May 09 2021
Journal Name
Arab Science Heritage Journal
الواح فخارية غير منشورة من المتحف العراقي
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The study of Terracotta in Mesopotamia is one of the important
technical topics that gave us valuable information ،whether from a
technical or cultural point of view

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