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When Do Simple Models Win? Machine Learning Architectures for UV Absorption Prediction

Umesh Arampath、Bryant Pero、David E. Stewart 等 4 位作者2026-08-19Journal of Chemical Information and Modeling

Abstract What determines which machine learning architecture wins for molecular property prediction? We address this question through a controlled comparison of five models spanning four architecture families: fingerprint-based ensembles (Random Forest, XGBoost), a directed message-passing graph neural network (GNN),…

Machine Learning in Materials ScienceAdvanced Graph Neural NetworksComputational Drug Discovery Methods

Hydride-Mediated Electronic Stitching at Interfaces of Ligand-Protected Gold Nanoclusters

Endong Wang、Xiaxi Lei、Lingzhang Xu 等 6 位作者2026-08-19The Journal of Physical Chemistry A

Abstract Hydride-containing ligand-protected gold nanoclusters present a distinctive bonding problem: despite its negligible steric bulk, hydride can contribute to the stabilization of compact gold frameworks. Here we show that each kernel surface bridging hydride in gold nanohydride clusters forms a local three-cente…

Advanced Chemical Physics StudiesGold and Silver Nanoparticles Synthesis and ApplicationsNanocluster Synthesis and Applications

Open‐Shell Conjugated Polymers Enable Photothermoelectric Conversion and Detection of Short‐Wave Infrared Light

Guan‐Lin Chen、Soonyong Lee、Shao‐Huan Hong 等 6 位作者2026-08-19Advanced Science

ABSTRACT Short‐wave infrared (SWIR) light constitutes a significant yet underutilized portion of the solar spectrum, and efficient harvesting and detection of SWIR photons are increasingly required for emerging photonic and energy technologies. Here, we demonstrate SWIR energy harvesting and photodetection using an or…

Organic Electronics and PhotovoltaicsConducting polymers and applicationsCovalent Organic Framework Applications

High Sensitivity of the rpiAB Escherichia coli Mutants to Antibiotics Is Mediated by Participation of the Deo-Operon in Creation of Ribose-5-Phosphate Futile Cycle

Т. А. Серегина、Р. С. Шакулов、Svetlana Sklyarova 等 4 位作者2026-08-19Preprints.org

Previously we demonstrated that disruption of ribose-5-phosphate biosynthesis in the pentose phosphate pathway increases the sensitivity of E. coli bacteria to a broad spectrum of antibiotics, and this sensitivity can be suppressed by deletion of the deoB gene. In this study, we demonstrated that antibiotic sensitivit…

Enzyme Structure and FunctionBacterial Genetics and BiotechnologyBiochemical and Molecular Research

Dual‐Functional Hyperbranched Additives for Antibacterial and Antifouling Soft PVC : A Molecular Design Strategy via ATRP

Chong Wang、Rong-Chao Xue、Y. Liu 等 6 位作者2026-08-19Journal of Vinyl and Additive Technology

ABSTRACT Soft polyvinyl chloride (PVC) is the dominant polymeric material for medical devices, yet its inherent susceptibility to bacterial colonization and biofilm formation during clinical use remains a critical safety risk. This work reports a novel multifunctional antifouling additive with a hyperbranched poly(eth…

Polymer Science and PVCAntimicrobial agents and applicationsAdvanced Polymer Synthesis and Characterization

Exogenous copper oxide nanoparticle treatment (seed and foliar) modifies photosynthetic rate and antioxidant enzyme activity in Brassica juncea

Ahmad Faraz、Parisa Ebrahimbabaie、Ferhat Ozturk 等 6 位作者2026-08-19Frontiers in Plant Science

Nanotechnology facilitates efficient micronutrient delivery to crops, with copper oxide nanoparticles (CuO NPs) identified as promising nanofertilizers. This study investigated the effects of CuO NPs applied via seed soaking and foliar spray on the growth and physiological responses of Brassica juncea (mustard). Seeds…

Nanoparticles: synthesis and applicationsPlant Micronutrient Interactions and EffectsPlant Stress Responses and Tolerance

Dry Powder Processing Methods for Manufacturing Zirconolite Wasteforms via Hot Isostatic Pressing

Einan Bowen Solomon2026-08-19University of Liverpool

At present the UK holds a large inventory of PuO2 which poses significant security and economic concerns if left in its current state. The UK government has decided to immobilise the PuO2 inventory via incorporation into a mineral phase and final disposal in a geological disposal facility. Zirconolite is one of the mi…

Recycling and utilization of industrial and municipal waste in materials productionNuclear materials and radiation effectsAdvanced ceramic materials synthesis

Recycling Laminated Particleboards into New Panels: Process and Properties

Gustavo E. Rodríguez、Rosilei Garcia、Alain Cloutier2026-08-19Preprints.org

The growing global demand for particleboards has generated large quantities of waste in recent years. This waste mainly arises from manufacturing processes, furniture industry offcuts, and end-of-life disposal. In response to waste management challenges, recycling and reuse technologies have advanced significantly. In…

Wood Treatment and PropertiesNatural Fiber Reinforced CompositesBamboo properties and applications

Eigenvalues of Penrose Tiling Inflation Operator Are Golden Ratio Algebraic Integers — E8 Intelligence Research

Andrew Stewart Caldin2026-08-19Zenodo (CERN European Organization for Nuclear Research)

FINDING: Penrose tiling inflation-deflation operator eigenvalues are algebraic integers in Q(√5), with the dominant eigenvalue being φ² = φ + 1 = 2.618..., linking aperiodic order to the golden ratio quadratic field. MATH: - Inflation-deflation operator (substitution matrix) for Penrose tiling (e.g., Robinson triangle…

Advanced Mathematical TheoriesAdvanced Mathematical Theories and ApplicationsQuasicrystal Structures and Properties

Hybrid Emulsion‐Dispersion (HED) Polymerization Enables One‐Pot Synthesis of Functional Janus Nanoparticles

Utsav Kumar Dey、Ricardo Ortega、Serkan Demirci 等 12 位作者2026-08-19Small

Janus nanoparticles possess anisotropic architectures that enable strong interfacial interactions and enhanced functionality, yet their synthesis often depends on multistep seeded or templated routes. Here we report hybrid emulsion-dispersion (HED) polymerization, a one-pot strategy that introduces a fundamentally dif…

Innovative Microfluidic and Catalytic Techniques InnovationAdvanced Polymer Synthesis and CharacterizationPickering emulsions and particle stabilization

Ultrafast energy transfer across Pd/MXene interface via hot phonon-electron interactions

Jie Zhao、Qi Zhang、Meng Geng 等 8 位作者2026-08-19Science Advances

The interfacial structure and energy transfer (ET) in heterostructures have attracted tremendous attention for their growing importance in thermal management, catalysis, and optoelectronic applications. However, the role of carrier-lattice interaction in interfacial ET at the nanoscale remains unclear. Here, we constr…

Thermal Radiation and Cooling TechnologiesMXene and MAX Phase MaterialsThermal properties of materials

QuanLLM-v1.0-qm and QuanLLM CLI v0.4.0: A Domain-Adapted Language Model System for Quantum-Mechanics Learning and Problem Solving

Chengtian Liang、Fan Yang、Xuanting Hong 等 10 位作者2026-08-19Preprints.org

We introduce QuanLLM-v1.0-qm, a domain-adapted language model for university-level quantum-mechanics learning and problem solving. It is derived from Qwen3-8B and adapted with approximately 40,000 quantum-mechanics instruction examples through low-rank parameter-efficient supervised fine-tuning. The model is delivered…

Machine Learning in Materials ScienceScientific Computing and Data ManagementModel Reduction and Neural Networks

High‐Entropy‐Alloy@Graphite Nanocapsules With Atomic‐Scale Heteroatom Substitutions for Optimizing Electromagnetic Wave Absorption

Ning Zhu、Jingyuan Ding、Zhengyu Zhang 等 7 位作者2026-08-19Small

ABSTRACT High‐entropy alloys (HEAs) have recently emerged as promising candidates for electromagnetic compatibility (EMC) applications due to their unique compositional complexity and the synergistic interactions among constituent elements. However, their inherently limited dielectric loss capability significantly res…

Metallic Glasses and Amorphous AlloysMXene and MAX Phase MaterialsElectromagnetic wave absorption materials

Icosahedral Symmetry: From Simple Groups to Quasicrystals and Viral Capsids — E8 Intelligence Research

Andrew Stewart Caldin2026-08-19Zenodo (CERN European Organization for Nuclear Research)

FINDING: Icosahedral symmetry group is simple; quasicrystals exhibit non-Fermi liquid behavior; viral capsids use icosahedral symmetry for assembly. MATH: - Icosahedral rotational symmetry group: order 60, isomorphic to \(A_5\) (alternating group on 5 letters), simple (no nontrivial normal subgroups). - Quasicrystal p…

Advanced Materials and MechanicsQuasicrystal Structures and PropertiesGraph theory and applications

Sustainable Plant‐Based Water Repellent Coatings Using Hydrophobic Pine and Palm Pollen

Brenda Resendiz‐Diaz、Emma Sadler、Colin R. Crick2026-08-19Advanced Materials Interfaces

ABSTRACT The environmental concerns associated with plastic and fluorocarbon‐based materials have driven the search for sustainable options, particularly in the development of highly water‐repellent coatings. Plant‐based materials offer a promising solution due to their biodegradability and sustainability. In this stu…

Adhesion, Friction, and Surface InteractionsPickering emulsions and particle stabilizationSurface Modification and Superhydrophobicity

Root-Inspired Bio-Interlocking Structure Design and Its Mechanism on Enhancing the Interfacial Bonding of NiTi/Ti6Al4V Fabricated by MM-LPBF

Jingyu Xu、Honglei Ge、Zhenyu Niu 等 9 位作者2026-08-19Materials

The dissimilar combination of NiTi shape memory alloy and Ti6Al4V titanium alloy offers superelasticity, biocompatibility and high specific strength, showing broad application prospects in aerospace and medical fields. However, when fabricating NiTi/Ti6Al4V composite components by multi-material laser powder bed fusio…

Shape Memory Alloy TransformationsCellular and Composite StructuresTitanium Alloys Microstructure and Properties

Electrodos grafénicos flexibles para el almacenamiento y transducción de energía

Sergio Martin Taipe Ledesma、Oswaldo Flores-Vargas、Antony Bazan-Aguilar2026-08-19Zenodo (CERN European Organization for Nuclear Research)

Los materiales flexibles funcionales a partir de carbón representan una alternativa viable, económica, eco-amigable, si este proviene de una biomasa residual, y escalable en el desarrollo de sistemas electrónicos portátiles e inteligentes a mediano o largo plazo. Por ende, el presente reporte evalúa las propiedades de…

Graphene and Nanomaterials ApplicationsElectrochemical sensors and biosensorsSupercapacitor Materials and Fabrication

Experimental evaluation and optimization of mechanical and wear properties of plant fiber epoxy composites with bio fillers

Kumaresan Mayakannan、Karthi Nadarajan、Sumanth Ratna Kandavalli 等 6 位作者2026-08-19Scientific Reports

This study investigates the mechanical and tribological performance of sustainable epoxy composites reinforced with alkali-treated hybrid plant fibers and bio-fillers. The composites were fabricated using sisal, hemp, flax, and bamboo fibers as hybrid reinforcements, all subjected to NaOH treatment, and incorporated b…

Tribology and Wear AnalysisNatural Fiber Reinforced CompositesAluminum Alloys Composites Properties

Reversible-Irreversible Catalyst Deactivation Model (RICDM)

begüm yıldırım2026-08-19Zenodo (CERN European Organization for Nuclear Research)

This paper develops a revised mathematical solution framework for the chemistry challenge "Prevent catalyst poisoning and deactivation without sacrificing activity?". The proposed Reversible-Irreversible Catalyst Deactivation Model (RICDM) was constructed after an earlier formulation failed or remained only partially…

Environmental remediation with nanomaterialsOxidative Organic Chemistry ReactionsCatalytic Processes in Materials Science