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bsj-7428
Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
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The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.

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Publication Date
Fri Aug 10 2018
Journal Name
In Book: Challenges In Mechanics Of Time-dependent Materials, Volume 2edition: 1stchapter: 12
Experimental Investigation of Segmental Post-tensioned Girders
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Publication Date
Sun Feb 17 2019
Journal Name
Iraqi Journal Of Physics
A Study of the electronic structure of CdS Nanocrystals using density functional theory
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Density Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.

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Publication Date
Tue Feb 14 2023
Journal Name
Journal Of Educational And Psychological Researches
Administrative Applications of Expert Systems in Educational Leadership Departments in the Light of the Systems Approach
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Abstract

The aim of the current research is to identify the level of administrative applications of expert systems in educational leadership departments in light of the systems approach. To achieve the objectives of the research, the descriptive-analytical and survey method was adopted. The results showed that the level of availability of the knowledge base for expert systems in educational leadership departments (as inputs) was low. The level of availability of resources and software for expert systems in educational leadership departments (as transformational processes) came to be low, as well as the level of availability of the user interface for expert systems in educational leadership departments (as outputs

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Publication Date
Wed Apr 01 2015
Journal Name
Al–bahith Al–a'alami
Legal Legislation and Freedom of Expression / Historical Approach
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Freedom of opinion and expression occupy the first place among the concerns of countries and international organizations. And it is also the basis of contemporary freedom because it is the foundation for achieving freedom in other fields such as politics, economics, education, etc.. The constitutions of the state have ensured that almost the entire freedom to express an opinion in all its forms either orally or writing or images of expressions, but these freedoms are identified within the law. Most countries announced their commitment to the international conventions and texts issued by international and regional organization like the Universal Declaration of Human Rights in 1948, and the International Covenant on Civil and Political Rig

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Publication Date
Fri Jul 28 2023
Journal Name
Journal Of Advanced Pharmaceutical Technology & Research
Development of a spectrophotometric analytical approach for the measurement of cefdinir in various pharmaceuticals
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Publication Date
Sun Feb 25 2024
Journal Name
Baghdad Science Journal
Simplified Novel Approach for Accurate Employee Churn Categorization using MCDM, De-Pareto Principle Approach, and Machine Learning
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Churning of employees from organizations is a serious problem. Turnover or churn of employees within an organization needs to be solved since it has negative impact on the organization. Manual detection of employee churn is quite difficult, so machine learning (ML) algorithms have been frequently used for employee churn detection as well as employee categorization according to turnover. Using Machine learning, only one study looks into the categorization of employees up to date.  A novel multi-criterion decision-making approach (MCDM) coupled with DE-PARETO principle has been proposed to categorize employees. This is referred to as SNEC scheme. An AHP-TOPSIS DE-PARETO PRINCIPLE model (AHPTOPDE) has been designed that uses 2-stage MCDM s

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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Mon Apr 01 2024
Journal Name
Journal Of Environmental Chemical Engineering
A critical review describes wastewater photocatalytic detoxification over Bi5O7I-based heterojunction photocatalysts: Characterizations, mechanism insight, and DFT calculations
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Publication Date
Fri Jun 02 2023
Journal Name
Alustath Journal For Human And Social Sciences
Review Study in Discourse Analysis and Appraisal Theory in Selected Prison Letters by Antonio Gramsci and other Scholars.
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