Additional file 1 of Combined bioactive PVA nanofibrous scaffolds loaded with Zn ascorbate MOFs and Petroselinum crispum (Parsley) extract for enhanced in-vitro and in-vivo wound healing applications
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First-Principles Prediction of Phonon-Mediated Infrared Optical Properties of WO$_3$ Polymorphs
Many crystals exhibit polymorphism, undergoing atomic rearrangements that result in unit cells belonging to different symmetry groups. These structural changes directly affect lattice vibration modes and consequently influence their mid-infrared optical properties. In this study, we use tungsten trioxide (WO$_3$) as a…
Martensitic transformation-assisted large thermal conductivity switching in Mn2V2O7 crystals
Materials that can switch between low and high thermal conductivity states enable on-demand management of temperature and heat flow, which will advance the application of solid-state refrigeration, energy conversion, and thermal circuits. Here, we report a large thermal conductivity on/off ratio of ∼1.49, accompanied…
Collective Blinking of Upconversion Emission in Lanthanide-doped Nanocrystals
Fluorescence blinking, often regarded as a limitation for stable emitters, can enable super-resolution localization microscopy and serve as a versatile reporter of the photophysical states of quantum emitters and their interactions with local environment. However, conventional blinking emitters are typically single qu…
VIBE-QC: an open-source, general-purpose electronic-structure code for molecules and solids developed with generative AI
We present VIBE-QC, a general-purpose open-source electronic-structure code for molecules and solids, developed almost entirely through generative-AI-assisted programming (“vibe-coding”) under expert human direction. The molecular stack provides Hartree–Fock and Kohn–Sham DFT over the full LIBXC library, analytic grad…
Strain control of mid-IR spectroscopic nonlinear photocurrents in PtSe$_2$
Semi-metallic noble-metal dichalcogenides are promising materials for infrared optoelectronics, yet the origin and tunability of their nonlinear optical responses remain poorly understood. Here, we demonstrate in-situ mechanical control of photon-drag photocurrents in polycrystalline PtSe$_2$ thin films grown on flexi…
Second‐Generation Polyhydroxybutyrate Production From Pretreated Corn Lignocellulosic Fraction as a Strategy to Repurpose by Products From the Corn‐Processing Chain
Lignocellulosic residues are non-cost, non-edible, renewable feedstocks that can be used in polyhydroxybutyrate (PHB) production. PHB is a bioplastic synthetized by microorganisms, formed intracellularly under stressful growth conditions; however, its production costs are high, representing the major drawback for foss…
Evidence for cavity-induced metallic phase from entropic electron correlation effects
Experiments have revealed that collective strong coupling in optical cavities can drastically alter the conductivity and dielectric properties of molecular ensembles, or even trigger abrupt phase transitions (in Rayleigh scattering or dispersion force driven conformational equilibrium). Until now, the underlying physi…
Joule self‐heating enabled oxygen transport and coupled methane reactions in a La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3‐δ hollow fiber membrane reactor
Abstract Mixed‐conducting ceramic hollow fiber membranes are a versatile platform for oxygen separation, value‐added chemical production, and oxy‐combustion. Because oxygen permeation is thermally activated, these systems typically rely on bulky, energy‐intensive furnaces that suffer from low efficiency and large ther…
Stability and optoelectronic properties of oligothiophene molecules confined in boron-nitride nanotubes : A many-body theoretical approach
We investigate the structural and optoelectronic properties of oligothiophene (nT) molecules encapsulated in boron-nitride (BN) nanotubes using density functional theory, many-body GW and Bethe-Salpeter equation approaches. We show that the binding energy is maximized for tube diameters of approximately 10 Å, decreasi…
Data-driven discovery and rapid, direct synthesis of MXenes
MXenes, two-dimensional transition-metal carbides and nitrides, are typically obtained from MAX phases, yet historical reports suggest a broader, largely unexplored chemical space. Here we combine machine-learning-assisted database mining with experiments to uncover overlooked multilayer (ml) MXenes. Screening of repo…
Comprehensive analysis of coating materials on buried steel angle sections for enhanced corrosion protection
Introduction Steel grillage foundations are the standard for four-leg lattice towers; yet, the performance of buried steel angle sections is drastically reduced due to corrosion. Studies on protective coatings for similar structural components are scarce. Methods In the present work, the corrosion performance of steel…
Simultaneous measurement of complex refractive index and thickness of atomic-layer materials by surface plasmon resonance holographic microscopy
The optical characterization of atomic-layer materials requires the quantitative determination of both their complex refractive indices (RIs) and thickness. However, existing methods rely on preset thicknesses, empirical models, or auxiliary characterization tools. It remains a challenge to jointly retrieve real part…
ChemReporter: A Framework for Curating and Exporting Large-Scale Chemical Datasets for MLIP Training
Training set quality and diversity are key determinants of the reliability of machine learning interatomic potentials (MLIPs), yet using massive datasets in full is often impractical and redundant, making intelligent data selection essential. A major bottleneck, however, is the lack of infrastructure for uniformly acc…
Giant Thermal Amplification via Engineered Dissipation in a Sierpinski-Gasket Aharonov-Bohm Interferometer
We propose a three-terminal thermal amplifier based on a Sierpinski-gasket Aharonov-Bohm interferometer, where the third (base) terminal is realized as a floating Buttiker probe that acts as an engineered dissipative reservoir, exchanging energy with the conductor while carrying no net charge current. Using the nonequ…
Janus Films Fabricated Using Modified Electrospinning for Converting the Dosage Form of Watermelon Frost
Abstract The modernization of traditional Chinese medicine requires robust support and backing from advanced modern technology and functional materials. Herein, a novel type of Janus films with trans-scale structural characteristics was synthesized in a straightforward manner through the integration of modified coaxia…
Impact of Palm Frond Particle Size on the Characteristics of Biodegradable Particleboard
Particleboard is a composite material based on lignocellulose that can be produced from agricultural waste, serving as an alternative to traditional wood products. This study utilized waste from oil palm fronds and empty fruit bunches as raw materials for the production of particleboard. The oil palm fronds were proce…
X-Ray Diffraction Characterization of Copper Ore Mineralogy and Implications for Ore-Forming Processes in the Plateau and Benue areas, Nigeria
Copper mineralization in Nigeria remains underexplored despite its significant geological potential within the Plateau and Benue regions. This study presents a detailed mineralogical characterization of copper ores using X-ray diffraction (XRD) with semi-quantitative Rietveld refinement to elucidate ore-forming proces…
Multistimuli-Responsive Emissive Liquid Crystals with High-Contrast Mechanochromic and Solvatochromic Emission Based on Cyclometalated Platinum(II) Complexes with Fluoroalkylated Ligands
Abstract Luminescent liquid crystals based on cyclometalated Pt complexes have attracted considerable interest owing to their excellent emission properties that can be tuned in a targeted manner. Herein, we propose a robust approach for a simple design of multistimuli-responsive liquid-crystalline Pt complexes. Seven…
DFT exploration of solvation and lone pair effects on the second harmonic generation of circular π-conjugated macrocycles
This study investigates four series of dibenzothiophene-based cyclic systems (AZ-S1-S3, AZ-O1-O3, AZ-Se1-Se3, and AZ-N1-N3) that follow a D–π–D structure, having 1,2-bis(diazenyl)benzene as π bridges. The research employs density functional theory (DFT) and time-dependent DFT (TD-DFT) at D3-B3LYP, M06-2X, CAM-B3LYP an…