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Calculation of Stabilization Energy of Tetrahedrane with its Nitrogen Substituted Derivatives by DFT Method and Driving an Empirical Relation Connect it with Charge Functions of the Molecule
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In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

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Publication Date
Sun Jun 01 2025
Journal Name
Journal Of Physics: Conference Series
Studies on The Effect of Temperature on The Charge Transfer Reaction Rate of N3 Dye When Contacted With Zinc Sulfide Semiconductor
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Abstract<p>In this paper, the effect of temperature on the charge transfer rate of dye (N3) in contact with ZnS semiconductors is discussed and studied when electrons move from the excited N3 dye to the conduction band of ZnS based on quantum shift theory. In a heterogeneous system, the energy levels are assumed to be continuous, and the N3-ZnS system is surrounded by a variety of polar solvent media. The transition energy of the N3/ZnS heterojunction was calculated using seven different solvents at room temperature, considering the refractive index and dielectric constant of the solvents and the ZnS semiconductor, respectively. The charge-transport reaction rate was calculated over different te</p> ... Show More
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Publication Date
Tue Feb 01 2022
Journal Name
International Journal Of Nanoscience
Study of the Transition State of SnO<sub>2</sub> Cluster with NO<sub>2</sub> Gas Molecule via Density Functional Theory
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Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO2 clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO2 clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
Calculation of the total mass stopping power for electrons in some human body tissues in the energy range 0.01-1000 MeV
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The mass collision energy loss (dE/dX), the mass radiative energy loss (Srad/) and the total mass stopping power of electrons in the energy range of 0.01 MeV up to 1000 MeV has been calculated for Lung, Urea and Skin. The results of the present work for the mass collision stopping power of electrons in Lung, Urea and Skin are in excellent agreement with the standard results given by ESTAR program, where the maximum percentage error between the present calculated values and that of ESTAR program in Lung tissue, Urea and Skin tissue is 0.27%, 0.3% and 0.8% respectively. The mass radiative energy loss of electrons in the same energy range is also calculated using a modified equation, and the results are found to be in very good agreem

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Publication Date
Wed Mar 31 2021
Journal Name
Indones. J. Chem.,
Synthesis and DFT Study of the Complexation of Schiff Base Derived Curcumin and L-Tyrosine with Al(III), Ag(I), and Pb(II) Metal Ions
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The multi-dentate Schiff base ligand (H2L), where H2L=2,2'-(((1,3,5,6)-1-(3-((l1-oxidaneyl)-l5-methyl)-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-di ene-3,5-diylidene)bis(azaneylylidene))bis(3-(4-hydroxyphenyl)propanoic acid), has been prepared from curcumin and L- Tyrosine amino acid. The synthesized Schiff base ligand (H2L) and the second ligand 1,10-phenanthroline (phen) are used to prepare the new complexes [Al(L)(phen)]Cl, K[Ag(L)(phen)] and [Pb(L)(phen)]. The synthesized compounds are characterized by magnetic susceptibility measurements, micro elemental analysis (C.H.N), mass spectrometry, molar conductance, FT-infrared, UV-visible, atomic absorption (AA), 13C-NMR, and 1H-NMR spectral studies. The characterization of the

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Publication Date
Sat Jun 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
The nature of financial system Is it an necessity or A selection?
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   The Financial systems can be classified into two types. The first is the market–oriented, which is applied in United States and United Kingdom. While the second is bank-oriented as in Japan and Germany.

   This study tries to explain the reasons which make some countries adopt the first one instead of the second, and the contrary. So the study consists of three sections. The first deals with the concept of financial system and it are functions. The second displays the indicators which are used to classify the financial systems, while the third one is devoted to the factors that determine the type of financial system .These sections followed by some conclusions.

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Publication Date
Sun Dec 21 2025
Journal Name
Journal Of Al-qadisiyah For Computer Science And Mathematics
Modified LASS Method Suggestion as an additional Penalty on Principal Components Estimation – with Application-
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This research deals with a shrinking method concernes with the principal components similar to that one which used in the multiple regression “Least Absolute Shrinkage and Selection: LASS”. The goal here is to make an uncorrelated linear combinations from only a subset of explanatory variables that may have a multicollinearity problem instead taking the whole number say, (K) of them. This shrinkage will force some coefficients to equal zero, after making some restriction on them by some "tuning parameter" say, (t) which balances the bias and variance amount from side, and doesn't exceed the acceptable percent explained variance of these components. This had been shown by MSE criterion in the regression case and the percent explained v

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Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
The Reality and Challenges of Digital Marketing: An Empirical Study on Teaching Staff at Jouf University
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Given the growing interest in digital marketing operations and the technology imposed by the reality in which both companies and their customers are affected, the researchers attempted to shed light on the reality and challenges of digital marketing from the faculty members viewpoint at Jouf university, the problem is that technology has imposed a new reality that has resulted in a major change in behavioral patterns of customers with a number of obstacles and challenges confronted customers in digital marketing, it is expected that the outcomes of this study help companies in overcoming the obstacles that prevent the desire and ability of the customer to change his behavioral style to deal with electronic shopping operations and

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Publication Date
Tue May 16 2023
Journal Name
Political Sciences Journal
Institutional Reality Construction: Principles of its Construction and Functions of Language in its Production; Diplomacy as a Model
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This study aims to answer a significant problem of social sciences and philosophy: How do we construct an institutional reality such as diplomacy with an objective recognizable existence? The study assumes that the ability to build institutional reality is based on our biological capacity, as it takes different forms in all the institutions we construct. The study takes the theory of the American philosopher John Searle as an approach to examining the assumption. The study sums up important findings; cultures, although they share the biological capacity on which they produce institutional realities, differ in the form of the value standards on which the institutional realities are based. The study recommends the need of Arab social resea

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Publication Date
Sun Dec 04 2016
Journal Name
Baghdad Science Journal
Effect of Soil Textural Classes on the Biological Nitrogen Fixation by Bradyrhizobium Measured by 15N Dilution Analysis
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The current study was conductedas a pot experiment to determine the effect of soil texture on biological nitrogen fixation (BNF) of six most efficient local isolates, specified, of Bradyrhizobium. Cowpea (Vignaunguiculata L.), as a legume host crop, was used as a host crop and 15N dilution analysis was used for accurate determination of the amount of N biologically fixed under experimental parameters specified. Soils used are clay loam, sandy clay loam and sandy loam. Biological Nitrogen Fixation (BNF), in different soil textural classes, was as in the following order: medium texture soil > heavy texture soil > light textured soil. Statistical analysis showed that there is a significant variation in BNF % among six Iraqi isolates in the th

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Publication Date
Wed Jun 01 2022
Journal Name
Iraqi Journal Of Physics
Theoretical Investigations of Electronic and Optical Properties of Vanadium Doped Wurtzite Zinc Oxide from First Principle Calculation Method
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In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban

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