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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
Sun Dec 01 2019
Journal Name
Baghdad Science Journal
The Gumbel- Pareto Distribution: Theory and Applications
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In this paper, for the first time we introduce a new four-parameter model called the Gumbel- Pareto distribution by using the T-X method. We obtain some of its mathematical properties. Some structural properties of the new distribution are studied. The method of maximum likelihood is used for estimating the model parameters. Numerical illustration and an application to a real data set are given to show the flexibility and potentiality of the new model.

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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
Conductivity Study of DTAB in Water and Ethanol-Water Mixture in the Presence and Absence of ZnSO4
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The physicochemical behaviour of dodecyltrimethylammonium bromide (DTAB) in water and ethanol-water mixture in the presence and absence of ZnSO4 were studied by measuring the conductivity at 298.15 K. The pre-micellar (S1) and post-micellar slopes (S2) were obtained and calculated the degree of dissociation (α) and the critical micelle concentration (cmc). With an increase in ethanol content, the cmc and α of DTAB increased whereas, in the presence of ZnSO4, the cmc and α decreased. By using cmc and α, thermodynamic properties as the standard free energy of micellization ( ) were evaluated. With an increase in ethanol content, the negative values of  are decreased indicating less spont

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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Quantum mechanical study of electronic properties of zigzag nanotubes (9,0) (SWCNTs)
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Quantum calculations on the most stable structure were carried
out for calculating the electronic properties, energies and the charge
density at the Carbon and Hydrogen atoms by Semi-empirical
method (PM3) of zigzag carbon nano tube CNT (9,0) (SWCNTs), at
the equilibrium geometry depending on the pictures of Zigzag
CNT(9,0) which was found to has D3d symmetry point group by
applying for (Gaussian 2003) program. In this work the results
include calculation the relation for axial bonds length, which are the
vertical C-C bonds (annular bonds) in the rings and bonds length
which are in the outer ring that called the circumferential bonds. Also
include a different kind of vibration modes like breathing, puckering

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Publication Date
Fri Mar 01 2024
Journal Name
Physical Chemistry Research
Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), soft

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Publication Date
Tue Apr 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Scenario theory philosophy and methodologies
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Purpose: The purpose of this study was to clarify the basic dimensions, which seeks to indestructible scenarios practices within the organization, as a final result from the use of this philosophy.

Methodology: The methodology that focuses adoption researchers to study survey of major literature that dealt with this subject in order to provide a conceptual theoretical conception of scenarios theory  .

The most prominent findings: The only successful formulation of scenarios, when you reach the decision-maker's mind wa takes aim to form a correct mental models, which appear in the expansion of Perception managers, and adopted as the basis of the decisions taken. The strength l

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Publication Date
Thu Jan 31 2019
Journal Name
Journal Of The College Of Education For Women
Reading Comprehension: Theory and Application
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This study aims at discussing the theoretical and applicable parts of the reading comprehension to help the teachers of Arabic. This study shows that the students have a general weakness in reading comprehension. The researcher handles issues related to reading comprehension and to practicing exercises of the training strategies such as: dialogue, discussion, discussion questions, continuous training, group works. Such skills will be used to analyze a poem to see the level of the students’ reading comprehension and to develop the students’ skills. The study answers two questions:
1- What is the reading comprehension from a theoretical perspective?
2- How can we develop the skills of the reading comprehension from the practical

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Publication Date
Wed Oct 27 2021
Journal Name
Molecules
An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as

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Publication Date
Thu Oct 27 2022
Journal Name
Molecules
An insight into geometries and catalytic applications of CeO2 from a DFT outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Physics: Conference Series
Study the Electronic Properties of Boron Nitride Diamondiod Nanostructure using Ab-initio DFT
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Publication Date
Tue Nov 05 2019
Journal Name
Cardiff University
Technology development for nanoscale InSb quantum split-gate structures
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