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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
Wed Aug 16 2023
Journal Name
مجلة الاستاذ للعلوم الانسانية والاجتماعية- كلية التربية ابن رشد – جامعة بغداد،
Using the Theory of Conceptual Metaphor in Two Sonnets by Victorian Female Poets
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This study has applied the theoretical framework of conceptual metaphor theory to the analysis of the source and target domains of metaphors that are used in two English nineteenth century sonnets, both written by contemporaneous female poets. The quantitative and qualitative results of the textual analysis have clearly revealed that Elizabeth Barrett Browning’s sonnet 23 centres around the conceptual mapping of the journey of love and life with that of possession. In contrast, Christina Rossetti’s sonnet Remember tackles the central conceptual mapping of death as a journey in relation to its further experiential connections. In addition, the application of conceptual metaphor theory in identifying the frequencies and densities of metap

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Publication Date
Sun Feb 15 2026
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization and Quantum Mechanical Study of Some New 2-benzylidenehydrazinecarbothioamide Derivatives as Corrosion Inhibitors for Carbon/mild Steel in Acidic Medium.
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In this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation

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Publication Date
Fri Feb 08 2019
Journal Name
Journal Of The College Of Education For Women
The concept of citizenship - The study of the theory
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With the growth of democratic thought in our country, widened the trading term
citizenship to the magnitude of the meanings of participation in political life, economic, social
and cultural rights, as the recipe ( citizen ) does not mean only affiliation to the homeland and
link him as a child , but is as such an actor in various fields has his being independent , and
own convictions and the right to freely express his views and personal choices and play a
positive role in public life . Do not correct the democratic structure of any state without the
manifestation of the spirit of citizenship in the relations of each individual citizen to state
institutions.
The current research aims to Pfhom definition of citizen

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Publication Date
Sun Jan 01 2023
Journal Name
Inorganic Chemistry Communications
Detection of nitrotyrosine (Alzheimer's agent) by B24N24 nano cluster: A comparative DFT and QTAIM insight
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A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na

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Publication Date
Mon Oct 30 2023
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Concentration effect on the vibrational and electronic properties of MgXZn7-XO7 wurtzoids nanostructure via DFT
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In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.

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Publication Date
Thu Jan 01 2009
Journal Name
Iraqi Journal Of Science, Supplement 0f 2009
THE RELATIVE QUANTUM EFFICIENCY OF ANTHRACENE SOLUTION AS A FUNCTION OF LIGHT EXPOSURE DURATION
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Abstract In this paper the effect of light exposure duration on Anthracene solution in chloroform is studied. It is found that: the Anthracene solution change its color when it is exposed to light, and that its relative quantum efficiency, Φ, decreases as the light exposure duration, t, increases and this govern by following empirical equation:- Φ = 0.7918-0.0762 In (t)

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Publication Date
Fri Nov 01 2013
Journal Name
Isesco Journal Of Science And Technology
Effect of Solvents on the Dipole Moments and Fluorescence Quantum Yield of Rhodamine Dyes
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Abstract: This study aims to investigate the effects of solvents of various polarities on the electronic absorption and fluorescence spectra of RhB and Rh6G. The singlet‐state excited dipole moments (me) and ground state dipole moments (mg) were estimated from the equations of Bakshiev -Kawski and Chamma‐ Viallet using the variation of Stokes shift along with the solvent’s dielectric constant (e) and refractive indexes (n). The observed singlet‐state excited dipole moments were found to be larger than the ground‐state ones. Moreover, the obtained fluorescence quantum yield values were influenced by the environment of the fluorescing molecule. Consequently, the concentration of the dye solution, excited singlet state absorption and

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
The influence of temperature and size on the absorption coefficient of CdSe quantum dots
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Abstract<p>Because of Cadmium selenide quantum dots (CdSe quantum dots) has a tuning energy gap in the visible light range, therefore; it is provided a simple theoretical model for the absorption coefficient of CdSe quantum dots, where the absorption coefficient determines the extent to which the light of a material can penetrate a specific wavelength before it is absorbed. CdSe quantum dots have an energy gap can be controlled through two effects: the temperature and the dot size of them. It is found that; there is an absorption threshold for each directed wavelength, where CdSe quantum dots begin to absorb the visible spectrum at a size of 1.4 nm at room temperature for a directed wavelength 3</p> ... Show More
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Investigations about the characteristic behavior of the linear mode of quantum acoustic waves ion
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The dispersion relation of linear quantum ion acoustic waves is derivate according to a fluid approach that depends on the kinetic description of the systems of charged particles model. We discussed the dispersion relation by changing its parameters and graphically represented. We found through graphs that there is full agreement with previous studies on the subject of interest. That motivates us to discuss the dispersion relation of waves depending on the original basic parameters that implicitly involved in the relationship which change the relationship by one way or another, such as electron Fermi temperature and the density at equilibrium state.

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Publication Date
Wed Nov 21 2018
Journal Name
Al–bahith Al–a'alami
Remediation of the Administrative Corruption Issues in accordance to the Theory of News Frames
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Media, especially press plays an important role in fighting corruption and tackling this phenomenon, which has become widespread in our society, through its effective role in raising awareness of the seriousness of spreading of corruption of all its forms in society.
All international conventions and agreements stress the necessity of the role of media and its importance in the light of corruption. All countries also commit themselves to the necessity of guaranteeing the freedom of media and the circulation of information and preparing it as a prerequisite for activating the People’s Control Mechanism and supporting measures and means to prevent and combat financial and administrative corruption more actively and effectively.
Co

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