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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
Sat Dec 31 2022
Journal Name
Mathematical Modelling Of Engineering Problems
Investigation of Energy Efficient Clustering Algorithms in WSNs: A Review
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In recent years, Wireless Sensor Networks (WSNs) are attracting more attention in many fields as they are extensively used in a wide range of applications, such as environment monitoring, the Internet of Things, industrial operation control, electric distribution, and the oil industry. One of the major concerns in these networks is the limited energy sources. Clustering and routing algorithms represent one of the critical issues that directly contribute to power consumption in WSNs. Therefore, optimization techniques and routing protocols for such networks have to be studied and developed. This paper focuses on the most recent studies and algorithms that handle energy-efficiency clustering and routing in WSNs. In addition, the prime

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Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
Fusion Reaction Study of some Selected Halo Systems
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The challenge in studying fusion reaction when the projectile is neutron or proton rich halo nuclei is the coupling mechanism between the elastic and the breakup channel, therefore the motivation from the present calculations is to estimate the best coupling parameter to introduce the effect of coupled-channels for the calculations of the total cross section of the fusion  , the barrier distribution of the fusion   and the average angular momentum ⟨L⟩ for the systems 6He+206Pb, 8B+28Si, 11Be+209Bi, 17F+208Pb, 6He+238U, 8He+197Au and 15C+232Th using quantum mechanical approach.  A

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Publication Date
Sun Feb 28 2021
Journal Name
Journal Of Economics And Administrative Sciences
The role of corporate merger in achieving synergy (Analytical research in a sample of companies of the Iraqi Ministry of Industry and Minerals)
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The research aims to shed light on the recent experience in the Iraqi business environment, which is the experience of the merger. To evaluate a recent experience in an important sector of the Iraqi business sectors, namely the industrial sector to enable decision-makers to review that experience to judge the extent of its success and address some of the lapses that experience that by measuring synergies can be judged on the success of the merger experience or not. The research community is the governmental industrial sector. The research sample included six cases of merger (14) companies before the merger. The Holt method was used to predict the net sales and total cost values ​​before the merger as if it were not merged. Th

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Publication Date
Sun Dec 30 2018
Journal Name
2018 Computing In Cardiology Conference (cinc)
Theoretical and Experimental Reflection Coefficients in Flexible Tubes as a Function of the Mach Number
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The standard formulation of Wave Intensity Analysis (WIA) assumes that the flow velocity (U) in the conduit is <;<; the velocity of propagation of waves (c) in the system, and Mach number, M=U/c, is negligible. However, in the large conduit arteries, U is relatively high due to ventricular contraction and c is relatively low due to the large compliance; thus M is > 0, and may not be ignored. Therefore, the aim of this study is to identify experimentally the relationship between M and the reflection coefficient in vitro. Combinations of flexible tubes, of 2 m in length with isotropic and uniform circular cross sectional area along their longitudinal axes, were used to present mother and daughter tubes to produce a range of reflection coeffic

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Publication Date
Wed Apr 19 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Theoretical Study of Charge Transport y at Au/ ZnSe and Au/ZnS Interfaces Devices
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  A quantum mechanical description of the dynamics of  non-adiabatic electron transfer in metal/semiconductor interfaces  can be achieved using simplified models  of the system. For this system we can suppose two localized quantum states donor state |D› and acceptor state |A› respectively. Expression of rate constant of electron transfer for metal/semiconductor system derived upon quantum mechanical model and perturbation theory for transition between |𝐷〉 and |𝐴〉 state when the coupling matrix element coefficient is smaller than 0.025eV. The rate of electron transfer for  Au/ ZnSe and Au/ZnS interface systems is evaluated with orientation free energy using a Matlap program. The

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Publication Date
Tue Oct 01 2024
Journal Name
Esic
Comparative Analysis of Economic Policy Stability between Monarchical and Republican Systems: A Theoretical Fundamental Research
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Comparative Analysis of Economic Policy Stability between Monarchical and Republican Systems: A Theoretical Fundamental Research

Publication Date
Mon Aug 01 2022
Journal Name
Monatshefte Für Chemie - Chemical Monthly
Al-, Ga-, and In-decorated BP nanotubes as chemical sensors for 2-chloroethanol
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B3LYP density functional is utilized for probing the effect of decorating Al, Ga, and In on the sensing performance of a boron phosphide nanotube (BPNT) in detecting the 2-chloroethanol (CHE) molecule. We predict that the interaction of pure BPNT with CHE is physisorption, and the sensing response (SR) of BPNT is approximately 6.3. The adsorption energy of CHE is about − 26.3 to − 91.1, − 96.6, and − 100.3 kJ/mol, when the Al, Ga, and In metals are decorated on the BPNT surface, respectively. This indicates that the decorated metals significantly strength the interaction. Also, the corresponding SR meaningfully rises to 19.4, 41.0, and 93.4, indicating that by increasing the atomic number of metals, the sensitivity i

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Publication Date
Sat Dec 31 2022
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
EFFECT OF ORGANIC FERTILIZER SOURCRS AND CHEMICL FERTILIZATION ON SOME SOIL PHYSICL TRAITS AND YIELD OF SUMMER SQUASH (Cucurbta Pepo L.): EFFECT OF ORGANIC FERTILIZER SOURCRS AND CHEMICL FERTILIZATION ON SOME SOIL PHYSICL TRAITS AND YIELD OF SUMMER SQUASH (Cucurbta Pepo L.)
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ABSTRACT

            The results showed that the organic fertilizer mixture (1:1) 30 tons/ha with chemical fertilization recorded the lowest level of bulk density of 1.2 g/cm3, the organic fertilizer mixture (1:1) 30 tons/ha with chemical fertilization recorded the highest percentage of aggregation stability amounting to 16.17%, the organic fertilizer palm fronds recorded the highest level of ready water with an average of 5.50 cm3/cm3 and the organic fertilizer mixture (1:1) 30 tons/ha without chemical fertilization recorded the highest level of ready water as it reached 6.93%, the or

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Publication Date
Fri Mar 15 2019
Journal Name
Al-khwarizmi Engineering Journal
Experimental and Theoretical Study of the Energy Flow of a Two Stages Four Generators Adsorption Chiller
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This work is concerned with a two stages four beds adsorption chiller utilizing activated carbon-methanol adsorption pair that operates on six separated processes. The four beds that act as thermal compressors are powered by a low grade thermal energy in the form of hot water at a temperature range of 65 to 83 °C.  As well as, the water pumps and control cycle consume insignificant electrical power. This adsorption chiller consists of three water cycles. The first water cycle is the driven hot water cycle. The second cycle is the cold water cycle to cool the carbon, which adsorbs the methanol. Finally, the chilled water cycle that is used to overcome the building load. The theoretical results showed that average cycle cooling power

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Publication Date
Mon Sep 30 2024
Journal Name
Al-mustansiriyah Journal Of Science
A Transfer Learning Approach for Arabic Image Captions
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