Materials Literature
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This paper presents a comprehensive first-principles study of Be 0.75 Cd 0.25 X and Be 0.5 Cd 0.25 Zn 0.25 X, comparing them with BeX (X = S, Se, and Te) chalcogenides. The strictest convergence criteria have been imposed using the PBE-GGA exchange-correlation function to study structural stability and mechanical prop…
Abstract The reaction of toluene side-chain alkylation with methanol represents a potential route to reduce the energy consumption in large-scale styrene production. In this study, we design a dual zeolite-based Cu–Cs catalytic system that constructs a catalytic enhancement path to produce styrene by leveraging the di…
Chemical representation remains a central obstacle to applying machine learning (ML) in polymer science, and the difficulty compounds in multi-component formulations, where each polymer, solvent, and additive must be featurized independently and the inter-component interactions that often govern material properties go…
Abstract Nitrates, common atmospheric compounds, have been observed in atmospheric environments where they can deposit on metal surfaces along with seawater aerosols. In many cases, nitrates have been shown to inhibit localized corrosion of stainless steels, a common infrastructure material component, at various nitra…
ABSTRACT A‐site substitution in M n+1 AX n (MAX) phases with transition metals carrying partially filled 3 d orbitals offers a pathway to induce magnetism in otherwise nonmagnetic layered carbides/nitrides. Here, we investigate Nb 2 FeC, obtained by replacing the nonmagnetic Al site in Nb 2 AlC with Fe, using synchrot…
Chitosan is a versatile carbohydrate polymer whose chemical modification enables control over interfacial structure, surface chemistry, and biomolecular interactions. Thiolated chitosan (TCh) promotes strong chemisorption onto gold surfaces via Au-S bonds while improving physicochemical properties. However, the adsorp…
BACKGROUND: The utilization of endophytes as specialized microbial cell factories offers a sustainable and high-efficiency platform for the biosynthesis of functionalized nanomaterials. This study investigates the potential of a novel endophytic yeast, Clavispora lusitaniae, to produce cerium oxide nanoparticles (CeO₂…
Traditional petroleum coke-based porous carbons suffer from low specific surface area, insufficient surface active sites, and inferior rate and cycling performance. Herein, a series of sulfur/fluorine-co-doped hierarchical porous carbon (S+F-PC) cathode materials were synthesized controllably from industrial solid-was…
Abstract This work presents an artificial neural network (ANN) model, Jaguar Timer, which estimates the wall-clock time of quantum chemical calculations─specifically density functional theory (DFT) and time-dependent DFT (TDDFT) calculations. The ANN model is trained and tested on data generated with the quantum chemi…
Abstract Context Melanin-like dopamine oligomers are promising biomaterials due to their biocompatibility and metal-chelating ability. In this work, Zn 2+ -chelated melanin-related structures were investigated to clarify the effects of metal coordination on their electronic structure. The results indicate that Zn 2+ c…
Abstract Symbolic regression autonomously discovers interpretable mathematical expressions from data by optimizing functional structure and associated parameters. Unlike traditional regression approaches that rely on predefined model forms, symbolic regression generates explicit models that maintain high predictive ac…
Plant-mediated synthesis of nanoparticles has become widely recognized due to its cost-effective, sustainable, and efficient nature. In this study, the bark of Garuga pinnata Roxb., a plant known for its rich phytochemical profile, was utilized to synthesize zinc oxide (ZnO NPs) and silver nanoparticles (AgNPs). The p…
The precise spatial engineering of quantum phases stands as a major challenge in condensed matter physics, with profound implications for fundamental science and quantum technologies. While moiré heterostructures have enabled remarkable tunability on the correlated states, the deterministic spatial manipulation of eme…
Two-dimensional GaSxTe1−x alloy nanosheets with different compositions were synthesized by chemical vapor deposition using GaS and GaTe powders as precursors. Scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS) analyses confirmed their sheet-like morphology and the uniform distribution of…
Magnesium–rare-earth (Mg–RE) alloys, predominantly Mg-Gd-Y-Zr compositions, have attracted significant attention for high-performance structural applications because they offer a better strength-to-weight ratio, thermal stability, and corrosion resistance than conventional magnesium alloys. Precipitation hardening inc…
Abstract The Heusler phases GdAg 2 Mg and YAg 2 Mg form a continuous solid solution Gd 1– x Y x Ag 2 Mg. Samples were prepared in steps of x = 0.1 and characterized by powder X-ray diffraction and temperature dependent magnetic susceptibility measurements. The a lattice parameter decreases in a Vegard-type manner from…
ABSTRACT Targeted synthesis of ultraviolet (UV) nonlinear optical (NLO) materials, especially organic salts, has experienced considerable difficulties due to the stringent requirement that these materials simultaneously possess ultra‐wide UV transparency, strong second‐harmonic generation (SHG), and short SHG phase‐ma…
ZnO-based nanomaterials and nanocomposites are promising candidates for developing efficient, sustainable antibacterial strategies to address the growing threat of bacterial contamination across diverse sectors. However, their practical application remains limited by various constraints that affect their biological pe…
ABSTRACT Glass fiber‐reinforced flame‐retardant PBT (FR‐GF/PBT) is widely used in various insulating, structural, and flame‐retardant components for building electrical applications. Many of these components are used in hygrothermal environments. To reduce the performance degradation of FR‐GF/PBT under hygrothermal co…
ABSTRACT Terahertz (THz) metasurface absorbers have emerged as a promising platform for electromagnetic wave manipulation owing to their compact footprint, structural versatility, strong light‐matter interaction, and near‐unity absorbance, enabling applications in sensing, imaging, stealth technology, and wireless com…