Materials Literature
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Abstract The predictive fidelity of machine learning force fields (MLFFs) is often limited by the epistemic uncertainty and architectural biases of individual models. Here, we introduce ensemble learning of machine learning force fields (EL-MLFFs), a model-agnostic framework that utilizes a graph neural network (GNN)…
Abstract Flexible ion channels perform directional ion transport with high mechanical strength, which could bring many important intelligent applications. In this study, composite ink of graphene oxide (GO), tannic acid (TA), and cellulose nanofiber (CNF) is direct-write printed into a GO/TA/CNF porous structure (PS)…
Abstract Sepsis is a life-threatening organ dysfunction caused by a dysregulated host response to infection, in which oxidative stress, ferroptosis, and macrophage-driven immune dysregulation form a self-amplifying pathological cycle. Epigallocatechin gallate (EGCG), a natural polyphenol with antioxidant and immunomod…
Abstract In this study, a lattice substitution strategy was employed, in which Te6+ replaced W6+ and Lu3+ substituted Mg2+, leading to enhanced quantum efficiency in Mn4+-doped phosphors. Under 365 nm excitation, the newly developed phosphor K0.5La0.5SrMgW0.7Te0.3O6:1.5%Mn4+, 3%Lu3+ shows an internal quantum efficienc…
Abstract We introduce transition metal-dichalcogenide (TMD) nanostructures as a promising platform for the realization of tunable structural colors. Processing of semianalytically calculated reflectance spectra of TMD nanosphere arrays shows a wide range of colors, which are obtained simply through tailoring the radiu…
ABSTRACT A solvent‐free reactive mechanochemical melt‐processing strategy was developed for the in situ synthesis of copper(I) oxide (Cu 2 O) and zinc oxide (ZnO) nanoparticles within a maleated low‐density polyethylene (mLDPE) matrix through the thermal decomposition of metal acetates under high‐shear conditions. The…
Abstract The homochiral ligands (R)- and (S)-2-chloropropionic acid (R-HCPA and S-HCPA) were utilized to construct two pairs of new homochiral Dy2 complexes: [Dy2(R-CPA/S-CPA)2(L1)2(DMF)2]·2DMF (R-I/S-I) {H2L1 = [2-[(E)-(3-hydroxypyridin-2-yl)methylidene]diazanyl](3-aminopyrazin-2-yl)methanone} and [Dy2(R-CPA/S-CPA)2(…
ABSTRACT This article investigates the effect of ground rubber (GR) loading of rubber compounds using the unique hyphenated Rheo‐NMR setup. This setup is used to quantify the effects on the rheological behavior as an emulsion‐like blend as well as of the further vulcanization of the GR particle due to sulfur diffusion…
This paper investigates Drug Repurposing for Parkinson’s Disease with Deep Learning. The methodology used is Drug Discovery via Virtual Screening. Various existing drugs were screened and binding scores obtained to find potential efficacy that may inhibit Parkinson’s Disease. An end-to-end Drug Repurposing pipeline wa…
The tails and conspicuous eyespots of many saturniid moths are outstanding examples of anti-predator adaptations. These features vary intra- and interspecifically, and while there are hypotheses regarding the selective pressures that maintain these variations, there is little empirical information regarding the geneti…
Abstract Sm-doped CeO2 has attracted considerable attention due to its reported room-temperature ferromagnetism and potential applications in oxide-based spintronic devices. However, the microscopic origin of Sm-induced magnetism and its correlation with oxygen vacancy (VO) remain elusive. In this work, the hybrid fun…
ABSTRACT Tellurium (Te) and selenium (Se), as Group VI semiconductors characterized by their unique one‐dimensional (1D) helical chains forming 2D van der Waals (vdW) layers, have emerged as an important material choice for next‐generation electronics and optoelectronics due to their high hole mobility, tunable bandga…
Abstract The complex interplay between spin–orbit coupling, magnetism, and magnetic field at the interface of a heterostructure, consisting of ferromagnet (FM) and heavy metal (HM), often exhibits extraordinary magnetic and electric phenomena, where an in-plane Dzyaloshinskii–Moriya (DM) interaction plays a crucial ro…
Ozone brings severe risks to human health and ecosystems. Catalytic ozone decomposition enables efficient ozone removal under ambient conditions. Manganese oxide-based catalysts have garnered great interest because of their low cost, diverse valence states and excellent catalytic activity. Manganese oxide catalysts, r…
Green synthesis of silver nanoparticles (AgNPs) is increasingly recognised as an environmentally sustainable alternative to traditional physicochemical synthesis methods. The growing challenge of antimicrobial resistance has further intensified the search for effective and sustainable antimicrobial materials. In this…
Abstract Electrochemical water splitting has emerged as a promising route to sustainable, green hydrogen production, playing a key role in advancing clean energy systems. The continued advancement of water electrolysis relies heavily on the rational design and evaluation of efficient, durable, and cost-effective elect…
Abstract Amoxicillin is one of the most widely used antibiotics in modern clinical practices and agricultural breeding. However, it is well documented that high clinical doses of amoxicillin exert carcinogenic, teratogenic, and mutagenic effects in preclinical studies. Therefore, it is essential to develop rapid and a…
Abstract Modern retrosynthetic tools can propose hundreds of alternative pathways for a single target, making it challenging to effectively explore and navigate the resulting route space. We present a CGR-based framework for the analysis and clustering of synthetic routes that integrates both target-centered and all-s…
The widespread presence of microplastics and nanoplastics has emerged as a significant environmental concern, with increasing evidence suggesting potential adverse effects on neurological health. However, the molecular mechanisms linking polystyrene exposure to Alzheimers disease (AD) remain poorly understood. In this…
Abstract Spillover phenomena play a pivotal role in heterogeneous catalysis; however, the migration of the formate (HCOO) species remains scarcely investigated. Herein, we present a systematic density functional theory (DFT) study elucidating the distinct spillover patterns of HCOO on Cu surfaces and at the interface…