Materials Literature
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Abstract Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characterizing these phases is crucial for understanding functional properties, such as chemical diffusivity. In this work, we reveal that N…
Abstract PbSe colloidal quantum dots (CQDs) have emerged as a popular research subject in optoelectronic devices because of their tunable luminescence in the near-infrared (NIR) region. However, intrinsic defects generated during their synthesis make it challenging to obtain chemically stable and highly efficient PbSe…
Abstract The treatment of kinetic data and its interpretation is one of the most important topics in most university courses in chemical kinetics. Data handling usually requires mastery of numerical techniques, computer programming, and statistics. In general, many university courses teach mathematics–statistics and p…
Abstract Cellulose nanocrystals are rod-like nanoparticles obtained from different cellulose sources (plants, bacteria, algae, or tunicates) and represent a class of renewable, biodegradable, and mechanically robust nanomaterials with great potential for the design of advanced functional materials. In this study, we r…
Abstract Bisurea anions have shown high activity and selectivity in the ring-opening polymerization (ROP) of cyclic esters. By integrating density functional theory modeling with experimental investigations, we elucidate the key mechanistic features underlying their catalytic behavior in the ROP of ε-caprolactone (ε-C…
Abstract Lanthanide molecular magnets are promising candidates for quantum information technologies, but their discovery is limited by the computational cost of accurately predicting their electronic and magnetic properties. Multireference methods provide the required accuracy, yet their application at scale has been…
ABSTRACT Despite their exceptional optoelectronic properties, organic‐inorganic halide perovskites have a fatal flaw of weak moisture instability. Here, we demonstrate that MAPbI 3 single crystals exhibit a unique combination of hierarchical defense to water and self‐healing capability, with their skeleton structure n…
Protein-membrane interactions are vital to Alzheimer's pathogenesis, as lipid environments modulate both the aggregation and toxicity of amyloid-β (Aβ) peptides. Using atomistic molecular dynamics simulations, this study investigates the stability of an NMR-derived hexameric Aβ42 β-barrel in aqueous solution, a fluid…
ABSTRACT A novel renewable silane‐based tri‐functional benzoxazine (RES‐3aptms) was successfully obtained from resveratrol, 3‐aminopropyltrimethoxysilane and paraformaldehyde and characterized by Nuclear Magnetic Resonance Spectroscopy. The chemical reaction conditions for the hydrolysis and condensation of the alkoxy…
Abstract Proteins in solution continually fluctuate between conformational states, and these dynamics play a central role in their structural and colloidal stability. Using molecular dynamics simulations, we show that insulin exists as a conformational ensemble in solution, which can be quantitatively described using…
ABSTRACT Organic‐inorganic hybrid materials glasses are increasingly recognized as a distinctive class within the broader field of glass science, because they extend the concept of glass formation from rigid atomic or polymeric networks to chemically programmable hybrid solids that integrate organic and inorganic buil…
ABSTRACT The yarn carrier is a core component in the carbon fiber 3D braiding process, where the tension fluctuations it introduces directly impact carbon fiber quality at the microscopic level and fiber integrity of the preform. Although existing research has extensively optimized the yarn carrier structure, the spec…
Abstract In the present study, we have used computational chemistry to examine the thermochemical properties of fullerene-like caged boron nitride (BnNn) species. For B10N10, there are over 1600 isomers spanning an energy range of over 2500 kJ mol–1. With these isomers, we have determined a linear combination of the n…
Abstract Ultraviolet A (UVA) irradiation poses a health risk, as excessive skin exposure may lead to serious skin diseases. Therefore, monitoring the cumulative dose of UVA radiation received by the human body over the course of a day is of great importance. In this study, we propose a dual-phase synergistic photochro…
Abstract Negative capacitance (NC) materials are promising for energy storage and low-power electronics, but are limited by poor transient stability. Herein, a one-dimensional Cu(I) thiolate coordination polymer (CuPD), derived from 2,5-dimercapto-1,3,4-thiadiazole and triphenylphosphine, is integrated with iodine-dop…
Abstract Engineering the surface architecture of MRI contrast agents is fundamental to achieving superior contrast efficiency and multifunctional therapeutic capability. We report the silica-coated hematite (SIO) functionalized with amine groups via (3-aminopropyl) trimethoxysilane (APTMS) to assess their effects on M…
Abstract Developing highly effective catalysts for ammonia (NH3) synthesis under mild conditions remains a challenging task. The active metals employed in catalysts are predominantly presented as zero-dimensional nanoparticles, which limits their capacity to fully exploit atoms and electrons, resulting in unsatisfacto…
Abstract We report the influence of manganese ore addition on the structural, thermal, optical, and magnetic properties of calcium aluminosilicate glasses synthesized using scheelite tailings as the main precursor, doped with different amounts of natural manganese ore (1–10 wt %). The samples were prepared by the melt…
ABSTRACT The growing demand for sustainable and safe polymeric materials has necessitated the development of bio‐based flame retardants. Herein, a novel halogen‐free, bio‐based flame retardant, genistein triphosphate (GSP), was successfully synthesized and combined with ammonium polyphosphate (APP) to construct an eff…
Abstract We developed a ReaxFF force field for silicon carbide (SiC), specifically parametrized to capture complex, temperature-dependent vapor compositions during sublimation. ReaxFF molecular dynamics (MD) simulations of crystalline SiC at 3000–4500 K revealed a diverse range of vapor species─including SiC2, Si, Si2…