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Investigating the Optoelectronic Properties of Hafnium-Doped CeO2 at Applied Hydrostatic Pressures: DFT+U Approach
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Rare-earth metal oxides (REMOs) exhibit distinctive properties, among which cerium oxide (CeO2) displays numerous industrial, technological, and medical applications. However, the inclusion of hafnium (Hf) at the cerium (Ce) site to form the (Ce1-ₓHfₓO2) lattice system at a concentration of x = 0.25 would have an impact on enhancing the physical properties of the simulated configuration. Density functional theory (DFT) was used to perform the calculations, supported by the Hubbard correction factor (U). The generalized gradient approximation (GGA-PBE) was employed to analyze the electronic, structural, optical, and mechanical properties at hydrostatic pressures (P = 0, 25, 50, 75, and 100 GPa). The ground state geometry of the pristine fluorite CeO2 corresponds to 5.438 Å, signifying an excellent agreement with the available published literature. The calculated lattice parameter of Ce0.75Hf0.25O2 is diminished to 5.327 Å as compared with CeO2. Furthermore, CeO2 exhibits a semiconductor character with a direct band gap of 3.134 eV, while the band gap of the Ce0.75Hf0.25O2 system was reported to be 3.073 eV, demonstrating slight degradation. However, under pressure, the results demonstrate a gradual increment in the band gap energy of Ce0.75Hf0.25O2 until reaching 3.861 eV at 100 GPa. Furthermore, the thermodynamic feasibility was investigated via the chemical potential approach. The pressure-dependent optical properties were extensively discussed of Ce0.75Hf0.25O2, demonstrating enhanced optical properties in the ultraviolet (UV) region, motivating its suitable utility for optoelectronic memristors and other photonic applications.

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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
Mon Mar 01 2010
Journal Name
Journal Of Economics And Administrative Sciences
The study of the effect of the use of programming in the linear programming model (applied study)
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The parametric programming considered as type of sensitivity analysis. In this research concerning to study the effect of the variations on linear programming model (objective function coefficients and right hand side) on the optimal solution. To determine the parameter (θ) value (-5≤ θ ≤5).Whereas the result، the objective function equal  zero and the decision variables are non basic، when the parameter (θ = -5).The objective function value increases when the parameter (θ= 5) and the decision variables are basic، with the except of X24, X34.Whenever the parameter value increase, the objectiv

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
The eloquence of the poetic image in the poetry of the Andalusian son of Labanism is a stylistic approach
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The resort to the eloquence of the poetic image as a style reveals the poet's creativity and creativity in dealing with external influences, and reflect them with emotional images express a sense of intense emotional imagination, and this imagination stems from the experience of a poetic sense of truth, tasted by the recipient before the creator of the poetic text.

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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
Thu Jan 30 2020
Journal Name
Neuroquantology
HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Global Pharma Technology
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
Thu Oct 20 2022
Journal Name
Nano Biomedicine And Engineering
DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa

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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
Sat Jan 03 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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