ACS Omega

Abstract The ternary chalcogenide AgBiS2 has emerged as a promising lead-free photovoltaic absorber due to its high optical absorption, tunable bandgap (∼1.3 eV), and nontoxic composition. In this work, we present a comprehensive numerical study of AgBiS2-based thin-film solar cells using a one-dimensional solar cell capacitance simulator (SCAPS-1D). The influence of absorber thickness, defect de…

Abstract The presence of pharmaceuticals in the environment has become a significant analytical and ecological concern because of their continuous release, persistence, and potential adverse effects. Their occurrence at trace levels, combined with the complexity of environmental matrixes, necessitates efficient extraction and preconcentration prior to instrumental determination. This review criti…

Abstract This study investigates the influence of ether (C–O–C) and aliphatic (C–H) functionalities on competitive adsorption in porous materials. Therefore, comparative isothermal adsorption experiments with dimethyl ether (DME) and propane (C3H8) were performed on FAU-type X zeolites (NaX and CaNaX) between −20 and 25 °C. Breakthrough curves measured by FTIR on fixed beds were used to derive bo…

Abstract In this study, machine learning was used to predict electronic properties of anticancer drugs using molecular descriptors. Four machine learning models were employed to understand and predict the relationship between molecular structure and properties of the molecules. The results showed that extreme gradient boosting (XGBoost) gave good prediction performance in handling complex and non…

Abstract Four vanadyl complexes (1–4) based on methyl, nitro, chloro, and fluoro-substituted aldimine ligands, respectively, have been designed, and the structures and geometries are optimized through DFT studies. The interactions of the complexes with DNA, as per UV absorption titration, indicate that complexes 1–3 show a hyperchromic shift and complex 4 shows a hypochromic shift, implying groov…

Abstract The creation of innovative single materials with a variety of applications is a major need for materials in the future. The decolorization of both anionic and cationic dye-contaminated water with high adsorption capacities is one of the most challenging problems for the existing adsorbents. At the same time, separating highly polar compounds with high selectivity is also challenging with…

Abstract The variational quantum Eigensolver (VQE) provides a scalable route to molecular ground-state energies on near-term quantum hardware, but its accuracy degrades rapidly as system size grows because hardware-efficient ansätze cannot span the full correlation subspace. We introduce a physics-informed ridge regression correction that is trained on the difference between VQE and Hartree–Fock…

Abstract Mitigating the adverse effects of humidity on the sensing performance of one-dimensional (1D) metal oxide semiconductors has been a key challenge in gas sensor development. This study investigated the humidity-enhanced effect of gold (Au) nanoparticles on the ethanol response of 1D ZnO nanostructures. ZnO nanowires were grown using a thermal evaporation–condensation method with Au-cataly…

Abstract Epoxidized vegetable oils (EVOs) are sustainable, bioderived epoxides potentially useful as green polymer precursors, offering low toxicity, biodegradability, and low environmental impact. This study investigates the epoxidation of canola and sunflower oils using in situ-generated dimethyldioxirane (DMDO) as an active oxidizing agent in a microemulsion, with a focus on optimizing reactio…

Abstract Inhibition of human dipeptidyl peptidase IV (hDPP-IV) is considered an effective strategy in the management of type 2 diabetes (T2D). However, the lack of high-throughput screening approaches and the high cost of experimental evaluation have limited the discovery of peptide-based hDPP-IV inhibitors. Herein, an integrated multicomputational screening strategy was employed to successfully …

Abstract CYP2J2 catalyzes the conversion of arachidonic acid into epoxyeicosatrienoic acids (EET), which have gained significant attention due to their oncogenic properties. Differential overexpression of CYP2J2 in tumors results in increased EET production. The role of EET in tumorigenesis is quite clear, but inhibition of CYP2J2 on EET formation with its molecular target is poorly understood. R…

Abstract Graphene-based van der Waals heterobilayers play a fundamental role in the fabrication of optoelectronic, micro- and nanoelectronic, and spintronic devices. In this paper, four new stackings for the (4 × 4)-AlN/(5 × 5)-graphene denominated as AA, AA′, A′B, and A′B′ are investigated, using density functional theory. The results of the binding energy show that stackings AA and AA′ are the …

Abstract Anthraquinones are well-recognized anticancer scaffolds, but their systematic optimization within an HDAC-inspired pharmacophore framework remains limited. Since HDAC dysregulation is closely associated with cancer progression, chromatin remodeling, and cell-cycle control, applying this design strategy to anthraquinone scaffolds may provide a useful route toward new anticancer analogs. H…

Abstract Renewable hydrocarbons were produced from soybean oil (SO) and frying oil (FO) through hydrotreatment over a commercial NiMoS2/Al2O3 catalyst. The effects of temperature (350, 360, and 370 °C), hydrogen pressure (50, 60, and 70 bar), and stirring speed (500, 650, and 800 rpm) were investigated through a 23 factorial design in a batch reactor operated for 5 h with 3 wt % catalyst loading.…

Abstract Nanoparticles can enhance pulmonary delivery of antibiotics by modifying or targeting drug release, increasing drug stability, decreasing mucus entrapment, disrupting biofilms, and reaching the deep lung. Surfactants play a key role as coating agents for several nanoparticle types, modulating interfacial interactions with drugs and the environment. Specifically, levofloxacin (LV) inhalat…

Abstract We report 2-(1H-pyrrol-2-yl)pyridine as a small-molecule, pH-responsive optical probe for highly sensitive bisulfate detection in aqueous media. The compound was prepared via a Suzuki coupling of 2-bromopyridine and N-Boc-2-pyrroleboronic acid with a high resultant yield. Because of its protonation-dependent photophysical behavior, the molecule exhibits distinct colorimetric and fluoresc…

Abstract The photooxidative reactivity of vouacapane derivatives and their potential as apoptotic inducers are explored in the present research. We report the obtention of the new diastereomeric spiroepoxylactones (+)-(5S,6R,8S,9S,10R,13S,14R,15R,16S)-15,16-epoxy-6-hydroxy-13-spirocassan-12,16-olide (2a), (−)-(5S,6R,8S,9S,10R,13R,14R,15S,16R)-15,16-epoxy-6-hydroxy-13-spirocassan-12,16-olide (2b),…

Abstract Accurately identifying protein binding sites for small molecules and ions is crucial for understanding biological processes and advancing drug discovery. Pretrained protein language models (pLMs) have emerged as powerful tools for this purpose, but existing prediction models often face a trade-off when using pLMs: freezing pLMs limits their adaptability, while fully fine-tuning them requ…

Abstract Investigating the controlling mechanism of heterogeneous pore structure at multiple scales in deep coal reservoirs on methane adsorption capacity is a key scientific issue for the accurate evaluation of the resource capacity of deep coal gas reservoirs. Herein, ten cores (burial depth: 1888.2–2276.9 m) retrieved from the eastern flank of the Ordos Basin were characterized via LP-CO2, LT-…

Abstract In this work, a nonlinear model predictive control framework using a data-driven prediction model is used to control an air separation unit (ASU). The framework is integrated into an industrial automation platform, providing real-time control irrespective of the base layer control system vendor. The approach is a scalable solution that requires minimal effort in model training, leveragin…