357 papers
This DFT study explains why 4-acetamido-7-methyl-2-hydroxyquinoline exists exclusively as the hydroxy tautomer while its amino analog forms a mixture, attributing the difference to a combination of a higher kinetic barrier for tautomerization, the specific orientation of the acetamido group, and the stabilization of the hydroxy form by acetic acid through dual hydrogen bonding.
This study demonstrates that incorporating silica fume as a partial substitute for quicklime in earthen building materials enhances compressive strength and microstructural compactness while reducing carbon emissions, with an optimal replacement range of 1.5–3.1 parts per 100 parts of dry materials (approximately 4.8%–9.8% of the binder fraction) identified to balance mechanical performance and environmental benefits.
This study reports the hydrothermal synthesis of graphene/zinc ferrite and graphene/nickel ferrite composites, demonstrating that the graphene/zinc ferrite (1:2) variant achieves superior microwave absorption performance (−28.3 dB at 17.2 GHz) through synergistic dielectric and magnetic losses, offering a rational design strategy for high-performance electromagnetic wave absorbers.
This paper demonstrates the rapid mechanochemical synthesis of nanocrystalline, sodium and carbonate co-substituted hydroxyapatite from eggshell-derived calcium citrate, which can be further transformed into high-crystallinity nanorods via short-term microwave heating to mimic natural enamel structures.
This study demonstrates that a low-cost, sustainable heterogeneous base catalyst derived from waste rice husk (Na₂SiO₃) achieves a maximum 96.7% biodiesel yield from soybean oil under optimized conditions and maintains significant reusability over seven cycles.
This study presents an eco-friendly method for synthesizing high-purity, porous hydroxyapatite from eggshell waste that transforms into a malleable paste upon hydration, offering a promising, affordable scaffold for regenerating bone defects following cancer resection.
This study demonstrates that incorporating recycled photovoltaic panel glass powder into epoxy-based glass fiber-reinforced polymer composites significantly enhances their tensile, flexural, and impact mechanical properties up to an optimal loading of 2.5 wt.%, offering a sustainable solution for semi-structural engineering applications.
This study utilizes Density Functional Theory (DFT) and Monte Carlo simulations to demonstrate that imidazole derivative C exhibits the highest corrosion inhibition potential among three tested compounds due to its narrowest energy gap and strongest covalent adsorption on iron surfaces.
This paper presents a human–AI co-creation framework that integrates automated experimentation, multi-objective Bayesian optimization, and expert-in-the-loop refinement to successfully navigate the complex synthesis space of multicomponent quantum dots, yielding superior material properties and stability compared to conventional human-designed recipes.
This study demonstrates that environmentally friendly, cross-linked chitosan-nicotinic acid beads (CLC-NAB) serve as a highly effective and stable adsorbent for the spontaneous, endothermic removal of mercury(II) ions from aqueous solutions, achieving a maximum monolayer capacity of 1060.2 mg/g under optimized conditions.