Research articles

Designing effective catalysts is a key process for optimizing catalytic reactions, however, existing generative approaches are often limited to specific reaction classes and predefined fragment categories. Here, the authors present CatDRX, a catalyst discovery framework powered by a reaction-conditioned variational autoencoder to generate potential catalysts and predict their activities, integrating optimization and validation based on reaction mechanisms and chemical knowledge.

Sodium-ion batteries are a commercially viable option for sustainable energy storage, but their performance at low temperatures remains underexplored. Here, the authors present a sodium-ion battery pouch cell designed for ultra-low temperatures, demonstrating its performance in laboratory conditions at -25 °C and -50 °C, in the presence of wind and snow, and in combination with a solar cell at -100 °C.

Aggregation-induced emission (AIE) luminogens can enhance the photonic response of luminescent solar concentrators (LSCs), but their controlled polymerization to produce macromolecular networks for LSC structures remains underexplored. Here, the authors develop a series of copolymers based on methyl methacrylate and an AIE-active monomer (tetraphenyl ethylene methacrylate) through free radical and reversible addition-fragmentation chain transfer (RAFT) polymerization, showing that RAFT-based LSCs exhibit more consistent device performance.

Lipid nanoparticles (LNPs) are essential carriers for mRNA delivery, but lipid peroxide impurities in ionizable lipids can degrade into reactive aldehyde species, leading to loss of mRNA’s translation efficiency in vitro. Here, the authors underscore the importance of rigorous lipid stability and purity analysis to ensure the quality and stability of mRNA encapsulated in the LNPs.

Dietary fibre (DF) analysis is crucial for understanding its health benefits, yet traditional methods lack molecular detail. Here, the authors develop a 1H NMR spectroscopy method to directly analyze hydrolysed DF fractions with high recovery and fast preparation while revealing detailed structural information including monosaccharide composition, carbohydrate modifications and the degradation products.

C^α-tetrasubstituted amides and esters are biologically important but are typically constructed through several-step transformations. Here, the authors report the synthesis of α,ε-difunctionalized γ,δ-unsaturated amides and esters via a photocatalyzed three-component remote 1,5-difunctionalization of alkenes using a tandem CF3 radical addition/radical clock cleavage approach with Umemoto reagents.

Using Pd homogeneous catalysts for direct C–H arylation is an attractive approach for synthesizing natural products and organic functional materials, but limitations in terms of cost and catalyst recovery could be alleviated by alternative heterogeneous catalytic processes. Here, the authors report a Pd single-atom/cluster cocatalyst supported on non-enzymatic browning glucose for the direct coupling of inert C-H bonds with aryl iodides that breaks the activity-stability trade-off via a Pd^II/Pd^IV catalytic cycle, and demonstrate C(sp³)-H or C(sp²)-H bond activation tunability by tailoring the structure of the catalyst support.

Nanoparticles (NPs) hold promise for therapeutic applications, but their interactions with biological environments remain poorly understood. Here, the authors reveal that the glycosylation of the biomolecular corona, particularly sialic acid content, significantly influences NP interactions with cellular uptake processes, offering new insights into predicting NPs’ biological fate.

The slow-release kinetics of lipid liquid crystalline depots make them a useful platform for controlled drug release, but spatially resolved information on their structural transitions within heterogeneous regions remains limited. Here, the authors combine synchrotron-based small-angle X-ray scattering and Raman scattering to show that hydration drives lipid distribution within the depot, causing the formation of a hexagonal outer layer and cubic micellar inner structure that plays a role in the slowing down of swelling kinetics.

Ices are sources of organic matter in various astrophysical environments, but the impact of their composition on the formation of volatile organic compounds (VOCs) remains underexplored. Here, the authors use gas chromatography coupled to high-resolution mass spectrometry (GC-Orbitrap-MS) to show that ice photo-processing and thermal evolution are directly correlated to VOC formation during the warming of different H₂O:CH₃OH:NH₃ ices and highlight the role of NH₃ in driving the formation of nitrogen refractory compounds.

One of the factors hindering the biomedical applications of bioinspired magnetic nanochains is the need for alternative synthetic strategies and analytical methods to evaluate chain formation under magnetic fields. Here, the authors present both an environmentally friendly approach to synthesize cobalt-doped ferrite nanoparticles via the hydrothermal conversion of core-shell nanorods, and study their chain arrangements in different directions to the magnetic field.

Although theoretical work has suggested the absence of an inversion temperature in aqueous solutions at infinite dilution conditions due to a lack of ion-ion interactions, this phenomenon remains underexplored. Here, the authors report phase-shifting interferometry visualisation experiments in alkali halide aqueous solutions and show that thermophobic behaviour becomes more dominant as the solution concentration decreases, and the disappearance of inversion temperatures in ultra-dilute solutions is corroborated by molecular dynamics modelling and an entropy model.

Condensates composed of the disordered region of the mediator of RNA polymerase II transcription subunit 1 (MED1) are known to partition specific proteins, but whether this specificity arises from ordered-structure-mediated or dynamic multivalent amino acid interactions remains unclear. Here, the authors show that a physics-based model that only accounts for multivalent polymer interactions is able to explain and predict selective partitioning, suggesting that the specificity of condensate composition is underpinned by multivalent interactions in the context of conformational disorder.

Macrocyclic compounds hold promise as therapeutic agents, yet their structural optimization is hindered by a scarcity of bioactive candidates. Here, the authors present CycleGPT, a generative chemical language model that enhances macrocycle design through innovative transfer learning and sampling strategies, leading to potent JAK2 inhibitors with promising in vivo efficacy.

The calorimetric determination of enthalpies of mixing in multi-component molten salt systems often relies on empirical models that lack physically interpretable parameters. Here, the authors use the molecular interaction volume model (MIVM) to integrate experimentally measured enthalpies and solvation structures from ab initio molecular dynamics simulations to extrapolate excess Gibbs energy and determine the compositional dependence of La³⁺ activity in the LaCl₃-(LiCl-KCl) system.

Nature-inspired catalysts strive to emulate the efficiency and selectivity of enzymes while maintaining the robustness of synthetic catalysts. Here, the authors use bioinformatics to design an eight-amino-acid peptide that self-assembles with copper ions, forming a complex that mimics the laccase enzyme’s active site, highlighting the potential of short peptides in biomimetic catalysis.

Polycyclic aromatic hydrocarbons (PAHs) are key precursors in soot formation, but the reactions leading to clustering in the particulate phase remain under debate. Here, the authors study PAH radical-driven pathways using synchrotron-based and mass-selected vacuum ultraviolet photoelectron spectroscopy and show that early clustering might be driven by π-delocalized radicals, while more localized radicals might contribute to covalent cross-linking during later stages of soot inception.

The measles virus relies on the intrinsically disordered domain of its nucleoprotein, N_TAIL, to bind the polymerase complex responsible for viral transcription and replication, but the role played by disordered regions away from the binding site is not clearly understood. Here, through a combination of experiments and simulations, the authors show that transient and non-local interactions between disordered regions distant in sequence influence the conformational preferences of the binding sites and the folding and availability of its molecular recognition element, affecting viral replication kinetics.

Proteins can act as suitable gas barrier layers in packaging, offering a biodegradable alternative to ethylene vinyl alcohol, however, protein-rich microbial biomass sources for bioplastics remain underexplored. Here, the authors develop bioplastic films and trays from bacterial biomass produced using liquid side streams from the potato processing industry, demonstrating its oxygen barrier properties for packaging applications.

Although spiral growth in noble metals has been observed, its underlying mechanisms remain poorly understood. In this work, the authors demonstrate a high-yield, rapid synthesis of silver nanoplates with spiral morphologies and propose a growth mechanism driven by stochastic mismatches between dendritic arms during planar auto-accelerated oriented assembly, initiated by ligand conformational changes.