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464 papers

Flexible and efficient triboelectric nanogenerators based on PVDF and boron nitride composite yarns and mats.

Sukumaran S et al. · Jul 9, 2026

Flexible and scalable energy-harvesting materials are the driving force behind the emerging era of wearable and self-powered electronics that seamlessly integrate into modern life. Hence, triboelectric nanogenerators (TENGs) offer a versatile solution for integrating energy generation into smart textiles. Here, electrospun poly(vinylidene fluoride) (PVDF) mats and yarns incorporating boron nitride (BN) nanoparticles (1, 3, 5, and 10 wt%) were fabricated and characterized. The 5 wt% BN/PVDF composite exhibited the highest β-phase content and crystallinity, owing to the role of BN as an efficient nucleating agent that facilitates β-phase crystallization through strong interfacial interactions between the nanofiller and PVDF matrix. The triboelectric output was systematically compared across different structural configurations, including electrospun mats, yarns, and rolled-mat geometries. The BN/PVDF yarn-based TENG delivered the highest power density of 303 ± 0.30 mW m -2 , representing ∼113% enhancement over pristine PVDF yarn and superior to previously reported PVDF-based devices. Moreover, despite its smaller active area, the yarn device produced higher power density than the mat counterpart (297 ± 0.43 mW m -2 ). These findings demonstrate that BN incorporation and yarn-based architecture enhanced power generation, providing a scalable route toward high-performance, flexible nanogenerators for wearable and self-powered electronics.

Engineering

Creating molecular complexity in the chemoenzymatic synthesis of chlorothricin analogues using tandem Diels-Alderases.

Devine AJ et al. · Jul 8, 2026

Chlorothricin is a polyketide-derived natural product isolated from Streptomyces antibioticus . It possesses an elaborate pentacyclic aglycone core which incorporates a spirotetronic acid moiety, linked to a trans -decalin system, embedded within a macrocycle. Using synthetic substrate analogues and purified recombinant proteins, here we demonstrate that assembly of this scaffold proceeds via sequential biocatalytic Diels-Alder reactions, promoted by the enzymes ChlE3 and ChlL. Both Diels-Alderases exhibit sufficiently relaxed substrate selectivity to facilitate access to non-natural chlorothricin analogues via biotransformations. The X-ray crystal structure of ChlE3 reveals the molecular basis of decalin formation by this enzyme. Harnessing this enzymatic cascade in biocatalysis could provide a valuable biomimetic route to both natural and non-natural spirotetronates, and the work described herein lays the foundation for application of these enzymes in chemoenzymatic syntheses of complex products.

Biochemistry, Genetics and Molecular Biology

Simultaneous learning of static and dynamic charges.

Stärk P et al. · Jul 8, 2026

Long-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for atomistic machine learning. Traditionally, these two phenomena can be represented by static charges that underlie Coulomb interactions between atoms, and dynamic charges such as atomic polar tensors-aka Born effective charges-describing the response to an external electric field. We critically compare different approaches to learn both types of charges within a single model architecture, taking bulk water and water clusters as paradigmatic examples: (1) learning them independently; (2) coupling static and dynamic charges based on their physical relationship with a single global coupling constant to account for dielectric screening; (3) coupled learning with a local, environment-dependent screening factor. In the coupled case, correcting for dielectric screening is essential, yet the common assumption of homogeneous, isotropic screening breaks down in heterogeneous systems such as water clusters. A learned, environment-dependent screening restores high accuracy for the dynamic charges. However, the accuracy gain over independent dynamic predictions is negligible, while the computational cost increases compared to using separate models for static and dynamic charges. This suggests that, despite the formal connection between the two charge types, modeling them independently is the more practical choice for both condensed-phase and isolated cluster systems.

Materials Science

Designing polymer-peptide conjugates to target dipeptide repeat aggregates implicated in amyotrophic lateral sclerosis.

Gray VP et al. · Jul 8, 2026

Toxic dipeptide repeats such as the aggregating glycine-alanine (GA) n peptide are implicated in the progression of amyotrophic lateral sclerosis (ALS), a lethal neuromuscular disease with an urgent need for new therapeutics. Here, we report polymer-peptide conjugates that prevent aggregation of (GA) 10 . Optical density measurements and transmission electron microscopy demonstrate that conjugates prevent aggregation when co-incubated with (GA) 10 and disperse pre-aggregated (GA) 10 . These results represent an important step toward a new generation of therapeutics for ALS and contribute to a growing body of literature demonstrating the potential of polymer-peptide conjugates as therapeutics.

Medicine

The Newton-X platform for mixed quantum-classical dynamics.

Barbatti M et al. · Jul 8, 2026

Mixed quantum-classical dynamics (MQCD) methods are effective models for excited-state processes in quasi-classical molecular systems, in which nuclear motion is described by classical trajectories while electronic populations undergo quantum nonadiabatic transitions. This article presents Newton-X 26, a new generation of the Newton-X platform that consolidates two decades of development into a modular ecosystem for generating spectra and initial conditions, propagating dynamics, and analyzing, postprocessing, and archiving data. Newton-X 26 supports multiple MQCD strategies, including surface hopping, decoherence-corrected Ehrenfest dynamics, and ab initio multiple spawning, and connects to a range of electronic-structure engines through dedicated interfaces. The platform emphasizes efficient execution for large trajectory ensembles, enabling systematic convergence analyses and uncertainty estimation. Complementary tools support automated data curation, machine-learning-assisted workflows, and reproducible FAIR-oriented reporting and sharing. Taken together, Newton-X 26 provides an open-source environment for routine MQCD applications and continued method development across multiple electronic-structure levels.

Physics and Astronomy

Enzymatic 1,4-addition of 2-hydroxy-3-keto-glucal for β-selective aryl-C-glycosylation of polyphenols.

Kastner K et al. · Jul 7, 2026

3-Ketoglycals are versatile Michael acceptors widely used in chemical C -glycosylation. Here, we report the enzymatic equivalent of this transformation, catalysed by a 3-keto- C -glycoside lyase, enabling selective C -glycosylation of polyphenolic natural products. The reaction proceeds with remarkable chemo- and stereo-selectivity, affording aryl- C -β-glycosides.

Chemistry

CO homologation and isocyanide activation by a trisilyl alane radical anion.

Zhu Y et al. · Jul 7, 2026

We report the divergent reactivities of a trisilyl-substituted alane and its radical anionic species towards isocyanides and carbon monoxide. While the neutral Al(III) species forms coordination complexes, the Al(II) radical promotes cyanide formation. Notably, the radical anion mediates CO homologation to yield a C 3 fragment, which provides new insight into main-group CO homologation.

Chemistry

Synthesis and pyroelectric response of disperse red 1 functionalized silicones: cyclic monomer, homopolymer, and block copolymer derivatives.

Beccard MS et al. · Jul 6, 2026

Pyroelectric materials enable the direct conversion of thermal fluctuations into electrical energy, offering a promising approach to waste heat recovery. While pyroelectric polymers are highly valued for their scalable synthesis, mechanical flexibility, and tunable properties, the field is currently dominated by poly(vinylidene fluoride) (PVDF)-based materials, which present environmental and processing challenges. To develop fluorine-free alternatives and elucidate the influence of molecular architecture on thermal-to-electrical conversion, we synthesized a series of siloxane-based materials functionalized with Disperse Red 1 (DR1) moieties, including a cyclic siloxane monomer, a homopolysiloxane, and a block copolysiloxane. Differential scanning calorimetry confirms the semicrystalline nature of these siloxanes, with glass transitions ( T g ) near room temperature and melting temperatures of about 80 °C. Notably, even unpoled samples exhibit a measurable pyroelectric response at elevated temperatures. The pyroelectric response at low temperatures is significantly enhanced by poling the crystalline domains in an electric field above the melting transitions ( T m ). Among the synthesized materials, the homopolymer exhibited the highest pyroelectric response (0.66 µC m -2 K -1 at 60 °C). While this value is significantly lower than the typical values for PVDF (>20 µC m -2 K -1 ), it should be noted that the processing and poling steps differ substantially. Under similar conditions, the PVDF value was only twice that of the homopolymer. Even more interesting, in an unpoled sample, the homopolymer shows a response similar to that of the poled sample, while PVDF shows almost no response. The superior response for the unpoled sample is attributed to the synergistic effects of DR1 self-ordering and secondary pyroelectricity-the strain-induced changes in dipole density resulting from thermal expansion. These findings provide a framework for designing high-performance, silicone-based pyroelectric transducers through precise structural control.

Materials Science

Bioorthogonal tuning of nanosurface opsonisation via click coupling of a complement fusion protein inhibitor.

Jacques S et al. · Jul 3, 2026

Complement opsonisation contributes to immune clearance of nanopharmaceuticals, but complement activation has some undesirable effects. Herein, we show that tethering the fusion complement receptor 2-complement receptor 1 (CR2-CR1) regulator to cross-linked iron oxide nanoworms via a PEG spacer and copper-free click chemistry overcomes complement opsonisation. Furthermore, CR2-CR1-conjugated nanoworms reduce complement opsonisation of unmodified nanoparticles.

Medicine

Water adsorption on a model silicate surface: wollastonite (100).

Lezuo L et al. · Jul 2, 2026

Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g. , mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the lowest-energy (100) surface of wollastonite (CaSiO 3 ). It combines atomically resolved non-contact atomic force microscopy (nc-AFM), acquired with qPlus sensors and functionalized tips in ultrahigh vacuum (UHV), with density functional theory (DFT) calculations employing the metaGGA r 2 SCAN + rVV10 functional. Adding incremental doses of water to the sample at cryogenic temperatures produces distinct structures governed by the competition between water-surface and water-water interactions. With two water molecules per surface unit cell, water-surface interactions dominate: In line with previous theoretical predictions, adsorbates follow the surface lattice. As the coverage increases, intermolecular hydrogen bonding competes with bonding to the surface, leading to the emergence of complex, coexisting patterns. While their small energy differences prevent an unambiguous identification of the most stable structure by DFT, the experimentally observed symmetries help constrain plausible structural models. Above a critical density of four water molecules per unit cell, water-water interactions prevail, and water clusters are formed. The results provide an atomic-scale framework for understanding water interactions with calcium silicate surfaces.

Earth and Planetary Sciences