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bsj-7945
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 20 2024
Journal Name
Global Heart
Peer Support for Type 2 Diabetes Management in Low- and Middle-Income Countries (LMICs): A Scoping Review
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Background: Although there is evidence of peer support in high-income countries, the use of peer support as an intervention for cardiometabolic disease management, including type 2 diabetes (T2DM), in low- and middle-income countries (LMICs), is unclear. Methods: A scoping review methodology was used to search the databases MEDLINE, Embase, Emcare, PsycINFO, LILACS, CDSR, and CENTRAL. Results: Twenty-eight studies were included in this scoping review. Of these, 67% were developed in Asia, 22% in Africa, and 11% in the Americas. The definition of peer support varied; however, peer support offered a social and emotional dimension to help individuals cope with negative emotions and barriers while promoting disease management. Conclusio

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Publication Date
Tue Sep 01 2020
Journal Name
Journal Of Engineering
Experimental and Theoretical Determination of Settlement of Shallow Footing on Liquefiable Soil
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A high settlement may take place in shallow footing when resting on liquefiable soil if subjected to earthquake loading. In this study, a series of shaking table tests were carried out for shallow footing resting on sand soil. The input motion is three earthquake loadings (0.05g, 0.1g, and 0.2g). The study includes a reviewing of theoretical equations (available in literatures), which estimating settlement of footings due to earthquake loading, calibration, and verification of these equations with data from the shaking table test for improved soil by grouting and unimproved soil. It is worthy to note that the grouting materials considered in this study are the Bentonite and CKD slurries. A modification to the seismic set

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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
A Proposed Mechanism for Financial Reporting on Sustainable Investment and Its Role in Achieving Value Added - Applied in the Iraqi Midland Refineries Company-
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The research aims to develop a proposed mechanism for financial reporting on sustainable investment that takes the specificity of these investments.

To achieve this goal, the researcher used (what if scenario) where the future financial statements were prepared for the year 2026, after completion of the sustainable project and operation, as the project requires four years to be completed.

The researcher relied on the results of the researchers collected from various modern sources relevant to the research topic and published on the internet, and the financial data and information obtained to assess the reality of the company's activity and its environmental, social, and economic i

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Publication Date
Wed Jun 27 2018
Journal Name
Iraqi Journal Of Science
Theoretical Study of Density Distributions and Size Radii of 8B and 17Ne
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Publication Date
Tue Nov 01 2022
Journal Name
Inorganic Chemistry Communications
Sarin chemical warfare agent detection by Sc-decorated XN nanotubes (X = Al or Ga)
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In order to scrutinize the impact of the decoration of Sc upon the sensing performance of an XN nanotube (X = Al or Ga, and XNNT) in detecting sarin (SN), the density functionals M06-2X, τ-HCTHhyb, and B3LYP were utilized. The interaction of the pristine XNNT with SN was a physical adsorption with the sensing response (SR) of approximately 5.4. Decoration of the Sc metal into the surface of the AlN and GaN led to an increase in the adsorption energy of SN from −3.4 to −18.9, and −3.8 to −20.1 kcal/mol, respectively. Also, there was a significant increase in the corresponding SR to 38.0 and 100.5, the sensitivity of metal decorated XNNT (metal@XNNT) is increased. So, we found that Sc-decorating more increases the sensitivity of GaNN

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Pharmaceutical Negative Results
Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach
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Publication Date
Fri Aug 28 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Acceleration of canine movement by laser assisted flapless corticotomy [An innovative approach in clinical orthodontics]
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Background: Corticotomy-assisted orthodontic treatment is done to induce a state of increased tissue turnover and transient osteopenia, which is followed by a faster rate of orthodontic tooth movement. It considered as an adjunct treatment option for orthodontic treatment of adults. The aim of this Study was to elucidate the effectiveness of a new surgical approach for acceleration of maxillary canine retraction in human with laser assisted flapless corticotomy and evaluate its effect on vitality of pulp and gingival sulcus depth. Materials and methods: the sample comprised of 15 Iraqi patients (9 females and 6 males; mean age 21.7), who were required extraction for their maxillary first premolars followed by retraction of the canines as pa

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Publication Date
Wed Dec 30 2020
Journal Name
Journal Of Planner And Development
Enhancing livelihood through urban intensification
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 The research deals with a modern concept in its applications and the studies it deals with, as the concept of urban densification is one of the most recent sustainable development strategies for cities.

Studies looking at the relationship between condensation and viability show mixed results. This study sheds light on how the built environment of dense urban areas affects the perceived quality of life of the population. How to enhance acceptance of dense life is an important question to investigate.

Adopting the concept of urban densification in city planning policies to be more sustainable and livable is of great importance by achieving efficient use of urban land and limiting urban sprawl, as well as reducing the

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Adoption of ISSAI 5600 (Peer Review) by SAIs and its Impact on its Performance
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    تعد مراجعة النظير واحدة من الأســاليب الحديثة فــي مجال الرقابة والتدقيق ونشــأة كأداة لقياس مــدى فاعليــة الرقابــة علــى الجــودة هو لبنة أساسية في إدارة الجودة الشاملة ووسيلة لتحســين أدوات الرقابــة المعمول بها، وللتحقق من مدى الانسجام بين المعايير الدولية للأجهزة العليا للرقابة المالية والمحاسبة والاجراءات المعمول بها من قبل الاجهزة العليا للرقابة وعليه فأن مراجعة النظير أداة تستخدم ف

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Publication Date
Thu Mar 01 2018
Journal Name
Arab World English Journal
Pedagogical Stylistics as a Tool in the Classroom: An Investigation of EFL Undergraduate Students' Ability in Analyzing Poetic Language
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