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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 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
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
Sun Dec 14 2025
Journal Name
Online Journal Of Art And Design
Intellectual Approach in Corona Pandemic Designs
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The intellectual approach is manifested in communicating information and achieving it in the best ways and methods, and that the philosophy of the approach falls under the sociological dimensions on the one hand and on the other hand is linked to the visual language presented by graphic design through an informative visual discourse that includes behavior and prophecy as two main axes for integration in presenting social, guiding and indicative educational topics to complete the picture of the achievement. In front of the recipient, the goals of the design were achieved in addressing the topic (Corona Pandemic), which took a social and cultural turn, and also included politics and economics, and went beyond the limits

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Publication Date
Fri Jun 30 2023
Journal Name
College Of Islamic Sciences
Al-Junaid al-Baghdadi's theory of happines
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The research presents the "theory of happiness according to Junaid al-Baghdadi" and the theory's most significant characteristics.

The reasons for happiness, include knowledge, love, and providence, and happiness itself is the return of man or spirit to the source from which it originated.

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Publication Date
Sun Dec 01 2024
Journal Name
Materials Letters
Determination of third order susceptibility of carbon quantum dots at different concentrations
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The nonlinear refractive (NLR) index and third order susceptibility (X3) of carbon quantum dots (CQDs) have been studied using two laser wavelengths (473 and 532 nm). The z-scan technique was used to examine the nonlinearity. Results showed that all concentrations have negative NLR indices in the order of 10−10 cm2/W at two laser wavelengths. Moreover, the nonlinearity of CQDs was improved by increasing the concentration of CQDs. The highest value of third order susceptibility was found to be 3.32*10−8 (esu) for CQDs with a concentration of 70 mA at 473 nm wavelength.

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Publication Date
Wed Jun 20 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Antimicrobial Evaluation with DFT Study of New Two-Amino-4-(4-Chlorophenyl) Thiazole Derivatives
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2-amino-4-(4-chloro phenyl)-1,3-thiazole (1) was synthesized by refluxing thiourea with para-chloro phenacyl bromide in absolute methanol. The condensation of amine compound (1)  with phenylisothiocyanate in the presence of pyridine will  produce 1-(4-(4-chlorophenyl)thiazol-2-yl)-3-phenylthiourea(2), which is  upon treatment with 2,4 dinitrophenyl hydrazine by conventional method, afforded 1- ( 4 - ( 4 – chlorophenyl ) thiazol – 2 – yl ) – 3 - phenylhydrazonamide,N' - ( 2 , 4 -dinitrophenyl) ,(3).The characterization of the titled compounds were performed utilizing FTIR spectroscopy, 1HNMR and CHNS elemental analysis, and by me

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Publication Date
Wed Jun 01 2022
Journal Name
Canadian Journal Of Chemistry
Hydrogenation of pyridine and hydrogenolysis of piperidine over $γ$-Mo2N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitr

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Publication Date
Tue Jun 01 2021
Journal Name
Baghdad Science Journal
The Energy Spectra and Heat Capacity of GaAs Gaussian Quantum Dot in an External Magnetic Field
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In this paper, a theoretical study of the energy spectra and the heat capacity of one electron quantum dot with Gaussian Confinement in an external magnetic field are presented. Using the exact diagonalization technique, the Hamiltonian of the Gaussian Quantum Dot (GQD) including the electron spin is solved. All the elements in the energy matrix are found in closed form. The eigenenergies of the electron were displayed as a function of magnetic field, Gaussian confinement potential depth and quantum dot size. Explanations to the behavior of the quantum dot heat capacity curve, as a function of external applied magnetic field and temperature, are presented.

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Publication Date
Mon Dec 01 2014
Journal Name
Ain Shams University
New Studies for Topological Generalizations and Uncertainty in Graph Theory
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Topology and its applications occupy the interest of many researching centers in the advanced world. From this point of view and because the near open sets play a very important role in general topology and they are now the research topics of many topologists worldwide and its sets doesn’t enter in fibrewise topology yet. Therefore, we use some of the near open sets to be model for introduce results and new spaces in fibrewise topological spaces. Also, there is a very important role of closure operators in constructing a topological spaces, so we introduce a new closure operators on the power set of vertices on graphs and conclusion theorems and new spaces from it. Furthermore, we discuss the relationships of connectedness between some ty

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Publication Date
Wed Feb 01 2017
Journal Name
International Journal Of Science And Research (ijsr)
Supra-Approximation Spaces Using Mixed Degree System in Graph Theory
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This paper is concerned with introducing and studying the o-space by using out degree system (resp. i-space by using in degree system) which are the core concept in this paper. In addition, the m-lower approximations, the m-upper approximations and ospace and i-space. Furthermore, we introduce near supraopen (near supraclosed) d. g.'s. Finally, the supra-lower approximation, supraupper approximation, supra-accuracy are defined and some of its properties are investigated.