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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
Thu Jul 18 2019
Journal Name
Annals Of Tropical Medicine & Public Health
SURVIVIN TARGETING; AN IN SILICO APPROACH FOR ANTICANCER DESIGN
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Survivin, a member of inhibitor of apoptosis family is increasingly used as a target for cancer therapy design because it has a key role in cell growth and inhibition of cell apoptosis. Also it can be used as a biomarker for targeting cancer because it is found in almost all cancer but not normal cells. Our strategy was to design (computationally) a molecule to be used as survivin inhibitor. This molecule was named lead10 and was used furthermore to find (virtually) existing drugs with a good survivin inhibition activity.

Publication Date
Fri May 01 2020
Journal Name
Journal Of Physics: Conference Series
New Approach for Solving (1+1)-Dimensional Differential Equation
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Publication Date
Mon Jul 09 2018
Journal Name
اتحاد الاحصائيين العربوقائع المؤتمر الدولي العلمي السادس لاتحاد الاحصائيين العرب
The Use of Markov Chain to reveal the reality of non- oil econ0miv indicators in Iraq
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The research mainly seeks to predict the amounts of non- oil Iraqi exports which concludes ) Food & Animals , Raw materials and non- tanned Leather and fur , Mineral fuels and Lubricating Oil , Chemical substances and amounts , Manufactured goods , Electrical and non - electrical machines , Supplies and Total non- Oil exports ) by using Markov Chain as one of Statistical approach to forecasting in future . In this search We estimate the transliteration probabilities matrix according to Maximum Likelihood on a data collected from central organization for Statistics and information technology represents an index numbers of non- Oil exports amount in Iraq from 2004 to 2015 depending on 2007 as a basic year . Results shown that trend of index

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Publication Date
Sat Sep 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Effect of strategic thinking in human resource management strategies “Analytical field study of the views of a sample of managers in the Iraqi Ministry of Health”
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The researcher attempts to diagnose the level of the effect  of strategic thinking skills (intuition, meditation, creativity) of the managers in the Ministry of Health in Iraq and some of its institutions in the formulation of human resources management: (selection, training, incentivence , performance appraisal (Recognizing the importance of the subjects studied, and because of the importance of the expected results of th

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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The tax planning and its effect on the investment: On sample of Iraqi Contribution Company
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The importance of the current study  lies in the  importance of the  Tax policy that  being considered one of the most important tools working on fulfilling  the  social,  financial  and economic  goals  and improving  the investment environment  in the country  to become  having the ability to  activate the  national economy. The current study  has  referred  that  (  Has  the  tax planning  practiced by  the Iraqi  contribution  companies  led to increase  the  far-term tax  outcome through  getting  benefit of   the monetary  funds  and expansion in&nbs

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Publication Date
Wed Apr 05 2023
Journal Name
Journal Of Engineering
Analytical Solution of Transient Heat Conduction through a Hollow Spherical Thermal Insulation Material of a Temperature Dependant Thermal Conductivity
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The one-dimensional, spherical coordinate, non-linear partial differential equation of transient heat conduction through a hollow spherical thermal insulation material of a thermal conductivity temperature dependent property proposed by an available empirical function is solved analytically using Kirchhoff’s transformation. It is assumed that this insulating material is initially at a uniform temperature. Then, it is suddenly subjected at its inner radius with a step change in temperature. Four thermal insulation materials were selected. An identical analytical solution was achieved when comparing the results of temperature distribution with available analytical solution for the same four case studies that assume a constant thermal con

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Publication Date
Mon Dec 25 2023
Journal Name
Optical Materials
Impact of a precise pH value change on the characteristics of deposited tin monosulphide films onto a flexible substrate
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The chemical bath deposition technique (CBD) is considered the cheapest and easiest compared with other deposition techniques. However, it is highly sensitive to effective parameter deposition values such as pH, temperature, and so on. The pH value of the reaction solution has a direct impact on both the nucleation and growth rate of the film. Consequently, this study presents a novel investigation into the effect of a precise change. in the pH reaction solution value on the structural, morphological, and photoresponse characteristics of tin monosulphide (SnS) films. The films were grown on a flexible polyester substrate with pH values of 7.1, 7.4, and 7.7. The X-ray diffraction patterns of the grown films at pH 7.1 and 7.4 confirmed

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Publication Date
Sat Jan 21 2023
Journal Name
Indian Journal Of Health Sciences And Biomedical Research (kleu)
Vitamin D status of children at a tertiary care hospital of Agartala, North-East India: A cross-sectional study
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Publication Date
Thu May 01 2025
Journal Name
Process Safety And Environmental Protection
Electromembrane extraction of Cadmium (II) using a novel design of electrochemical cell with a flat sheet supported liquid membrane
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Publication Date
Mon Jun 05 2023
Journal Name
Journal Of Engineering
Analytical Solution of Transient Heat Conduction through a Hollow Cylindrical Thermal Insulation Material of a Temperature Dependant Thermal Conductivity
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The one-dimensional, cylindrical coordinate, non-linear partial differential equation of transient heat conduction through a hollow cylindrical thermal insulation material of a thermal conductivity temperature dependent property proposed by an available empirical
function is solved analytically using Kirchhoff’s transformation. It is assumed that this insulating material is initially at a uniform temperature. Then, it is suddenly subjected at its inner radius with a step change in temperature. Four thermal insulation materials were selected. An identical analytical solution was achieved when comparing the results of temperature distribution with available analytical solution for the same four case studies that assume a constant the

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