The University of Halabja, also Halabja University or UoH (زانكۆى ههڵهبجه in Kurdish) is one of the Iraqi Kurdistan public universities founded in 2011 in the city of Halabja, Halabja Governorate. The university offers a variety of programs such as human sciences, law, physical education, engineering, sciences. Programs last for four years and students receive BA degrees in their corresponding fields at the end of the fourth year. the university campus is situated in Halabja and the department of Kurdish Language in Sharazoor District. The first president of Halabja University was Dr. Khasraw Abdulla Ali. The current president is Dr.
In this study, hydroxyapatite (HAp) samples, co-doped with 0.44 at.% of zinc and different amount of quercetin (Zn/Que-HAp), were synthesised using a wet-chemical method and calcined at 900°C. XRD shows HAp as the primary phase with minor β-TCP. Compared to the Zn-doped sample without quercetin (Q1), quercetin co-doping induces clear structural changes (shifts of lattice parameters a from −0.0017 to +0.0006 nm and c from −0.0026 to −0.0005 nm), accompanied by changes in crystallinity (from −3.6% to +2.5%) and crystallite size (from −3.5 to +0.6 nm), evidencing a distinct co-doping effect. DTA/TGA reveal reduced total mass loss for the Que-containing compositions relative to the Zn-doped sample, indicating enhanced thermal stability of the co-doped lattice. SEM reveals granular morphologies with interconnected porosity, while EDX yields (Ca+Zn)/P ratios greater than 1.67, consistent with Ca-sufficient apatite and modified defect chemistry. DFT calculations resolve the site-specific effects of Zn substitution and predict a preference for perturbation at Ca2 sites. The electronic density of states retains a wide-gap, insulating character, with localised states sensitive to the dopant configuration. By correlating experiment and theory, we demonstrate that the organic-inorganic co-dopant pair offers an effective means to tune lattice metrics, phase balance, and thermal response without compromising the intrinsic insulating nature of HAp.
Corrosion of metal surfaces remains a persistent challenge across industrial environments, necessitating the exploration of efficient and eco-friendly inhibitors. The aim and novelty of present study is the comprehensive theoretical investigation of ten indole-based derivatives (ST1–ST10) as corrosion inhibitors efficiency for Fe surfaces. Using DFT at the B3LYP/6–311 ++ G(2d,p), we computed key electronic properties such as HOMO–LUMO energies, dipole moments, to assess molecular stability and reactivity. Natural Bond Orbital (NBO) analysis identified strong π → π*, σ → σ*, and LP → π* delocalization, confirming notable electron mobility within molecular frameworks. To sum, the chemical softness values show that the title compounds ST8 and ST10 preferentially exchange their associated electron clouds with the surrounding environment. These findings offer a robust multiscale framework for designing advanced indole-based inhibitors for corrosion protection in aggressive environments.
In this study, the TD-DFT method using the B3LYP functional (and CAM-B3LYP for UV-Vis analysis) and the 6-311+G(d,p) basis set was used to compute the optical reactivity of synthesized Arylazo Sulfonates (1a-1j) compounds in the gas phase, the solvent phase-ethanol, water, and acetonitrile medium. The geometric parameters, electronic structure, spectroscopic, and topological properties were determined and analyzed to elucidate the optical reactivity and charge-transfer behavior of the compounds. The energy gap, global hardness, Mulliken charges, softness, and Fukui functions were assessed to forecast reactivity changes in the 1j compound in the gas phase, suggesting that electron promotion from HOMO to LUMO is more difficult, which has implications for biological activity and charge-transfer processes. Also, the electronic properties, including MEP, Fukui functions, UV spectroscopy, ELF, NLO, and RDG of the title compounds were thoroughly investigated to establish a comprehensive reactivity profile. The MEP revealed greener zones indicate an electrostatic potential of the examined compounds that is nearly neutral, exhibiting neither severe electrophilicity nor nucleophilicity; however, this neutral electrostatic potential does not exclude the presence of localized reactive sites. Based on NLO analyses, the 1a compound has a first hyperpolarizability about 15.2 times greater than that of urea (0.373 & times; 10-33 esu), demonstrating its high potential for nonlinear optical applications.
This study investigates the structural, electronic, and toxicological properties of Pralsetinib using DFT at the PBEPBE/6-31G level. Topological analyses (NCI and ELF) confirmed stable non-planar geometry supported by weak interactions. FMO analysis revealed a narrow energy gap (Delta E = 2.126 eV), characterizing Pralsetinib as a chemically soft and reactive molecule, consistent with DOS and Fukui function calculations. Spectroscopic properties (FT-IR, NMR, UV-vis) were simulated to explain the molecular framework. In silico toxicity assessments (ProTox-3.0 and T.E.S.T.) predicted an LD50 of 800 mg/kg (GHS Class 4). While the molecule was non-mutagenic and non-carcinogenic, potential risks for neurotoxicity and respiratory toxicity were identified. These findings provide a comprehensive profile for future pharmacological evaluations.
The widespread adoption of lithium-ion batteries (LIBs) in electric vehicles, portable electronics, and renewable energy systems has intensified the demand for effective thermal management strategies to ensure safety, performance, and longevity. Among emerging solutions, phase change materials (PCMs) have attracted significant interest for their passive thermal regulation capabilities, particularly their high latent heat and isothermal behavior. However, the research landscape is fragmented, with varied materials, configurations, and integration strategies explored across the literature. This review aims to provide a comprehensive synthesis of recent advances in PCM-based battery thermal management systems (BTMS), highlighting their thermal performance, structural innovations, and hybrid configurations with active cooling methods. Drawing on experimental, numerical, and theoretical studies, the review identifies key design parameters affecting efficiency, including PCM composition, nano-enhancements, encapsulation techniques, and system architecture. The review examines emerging research trends such as the use of machine learning for BTMS optimization, development of multifunctional PCMs with flame-retardant and structural properties, and cost-benefit analyses supporting commercial viability. Despite notable progress, challenges remain in material stability, scalability, and integration complexity. This review concludes by outlining future research directions, including the standardization of performance metrics, exploration of bio-based PCMs, and adaptive control strategies.
