Materials Literature
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Abstract This study investigates the effects of cobalt doping on the structural, magnetic, electronic, and optical properties of BiFeO3 using density functional theory (DFT) simulations. A 2 × 2 × 2 supercell containing 80 atoms was constructed, and nine distinct Co–Co configurations were systematically evaluated, con…
Abstract Guanidinium iodide (GAI) and cesium iodide (CsI) have been demonstrated as effective functional additives to formamidinium iodide (FAI) and lead iodide (PbI2), respectively, significantly enhancing power conversion efficiency and stability of devices. Herein, GAI was incorporated into the PbI2 solution to est…
Microbial esterases are versatile and stable enzymes with a wide range of biotechnological applications. However, few esterases have been characterized from archaea, an important source of extremophilic enzymes. In this study, we report the biochemical characterization and crystal structure of Ta0887, a novel esterase…
Innovations in food packaging are increasingly employing smart indicators to boost safety, monitor quality, and minimize waste. However, most of synthetic dyes in indicator systems can leach harmful substances into food. This study developed a natural, biodegradable pH-indicator film using starch-pectin matrix plastic…
Abstract High-crystalline imide covalent organic frameworks (COFs) are highly desirable owing to their outstanding robust nature; however, their practical applications are hindered by the rigorous synthesis conditions, such as the use of massive toxic solvents, high reaction temperature, and long reaction time. Theref…
Abstract We describe the use of lactone ring-opening as a chemical tool for producing differentiated conformations of macrocyclic peptides. Under kinetic control, the lactone opening is highly atroposelective across macrocyclic precursors tested. Under thermodynamic control, reversible lactone opening equilibrates the…
Abstract Thin-film gadolinia-doped ceria (GDC) barriers deposited by magnetron sputtering offer a dense, interdiffusion-free alternative to conventional screen-printed layers, but their performance and durability in large-area, metallic testing environments remain largely undemonstrated. In this study, 5 × 5 cm2 SOECs…
Abstract The phase equilibria of ternary systems phenylboronic acid (C6H5B(OH)2) + KCl/RbCl/CsCl + H2O were investigated at 298.15 and 348.15 K using a direct isothermal dissolution equilibrium method with mannitol-NaOH titration. Solid phases were characterized by Schreinemakers’ wet method, XRD, Raman, IR, and TG-DS…
Abstract The orientational distribution and dynamic properties of free hydroxyl (OH) groups are crucial for understanding the air–water interface. However, ongoing debates persist regarding their orientation and energy relaxation, primarily because the structural and dynamic heterogeneity of these groups remain poorly…
ABSTRACT Hybrid cowrapped (CW) yarns were engineered to enhance the impact resistance and damage tolerance of fiber‐reinforced composites. To achieve synergetic mechanical properties, fibers with different failure strains were combined using the cowrapping technique. Four different hybrid yarn configurations were prod…
Abstract Machine learning has significantly reduced the computational power necessary to estimate the free energy of adsorption of key reaction intermediates on a diverse range of catalytic surfaces. Nevertheless, translating this computational capability into the discovery and experimental validation of catalysts nec…
Abstract Machine-learning screening of lithium solid electrolytes is often performed either at the composition level, where polymorph-dependent transport cannot be represented, or within fixed crystal-structure databases, where unexplored compositions and structures are inaccessible. Here, we present a modular two-sta…
Abstract Ion transport in nanostructured materials is critical to numerous applications. In most solid-state ion conductors, polymers, and conventional ionic liquids, ion mobility is closely linked to the strength of ion coordination site interaction energies, which are dictated by ion size and valence. Here, we inves…
Abstract Garcinoic acid (GA), a phytomolecule and long-chain metabolite of δ-tocotrienol, and its analogue α-13′-carboxychromanol (α-13′-COOH), derived from α-tocopherol metabolism, are bioactive compounds involved in the regulation of various processes, including immune function and inflammatory responses. Pharmacolo…
As an alternative to traditional liquid electrolytes, polymer electrolytes (PEs) have recently attracted attention, partly because they show high safety, sustainability in the environment, and design flexibility in new-generation energy storage devices. The present research work is devoted to studying the structural,…
Abstract Dry ionic elastomers based on polymerizable deep eutectic monomers (DEMs) have attracted increasing attention for flexible strain-sensing applications; however, their direct fabrication from printable ink formulations into functional sensors remains limited. In this study, we developed a printable gel system…
ABSTRACT Growing environmental concerns associated with petroleum‐based plastics have intensified the demand for sustainable, biodegradable materials for packaging applications. Sodium alginate is a natural polysaccharide with excellent biodegradability, biocompatibility, and film‐forming ability; however, its high mo…
Abstract We evaluated a fully machine-learning-assisted workflow for NMR crystallography by combining the Universal Model for Atoms (UMA) interatomic potential for crystal structure optimization with the ShiftML3 prediction of solid-state NMR shieldings. Benchmarking against conventional periodic density functional th…
Supplementary Material 1.
Abstract Microplastics (MPs) are widely recognized as particulate hazards, yet environmental aging releases a time-evolving pool of MP-derived dissolved organic matter (MP-DOM) that engages in photochemical and redox reactions. This work provides a critical overview of the aging mechanisms of MPs and the release chara…