Articles

Optical fiber Bragg gratings (FBGs) are widely applied in sensing, but their potential for investigating quantum processes of photon–molecule interactions remains unexplored. Here, the authors report a method for probing photon-induced non-radiative thermal relaxation in fluorophores with FBGs, using Rhodamine B as an example and observing distinct Bragg wavelength shifts based on its vibronic transitions and absorption properties.

The detonation of high explosives produces a wide variety of particulate matter with distinct properties, but studies focusing on all the species produced are scarce. Here, the authors report particle-resolved measurements of Composition B detonation soot using soot particle aerosol mass spectrometry, identifying carbonaceous species and metals not previously characterized on a single-particle basis.

Ionic liquids have emerged as versatile components in electrochemical systems, particularly as binders in carbon paste electrodes (CPE). Here, the authors integrate molecular dynamics simulations with experimental validation to investigate the role of ionic liquids containing aprotic quaternary ammonium as CPE binders, demonstrating how their compatibility with graphite in terms of surface coverage and friction leads to enhanced electrode performance.

Silk fibres derive their exceptional properties from hierarchical protein organisation, but the underlying molecular pathways remain underexplored. Here, the authors combine time-resolved small-angle neutron scattering, pH and turbidity measurements, and fluorescence emission to identify a stepwise assembly pathway comprising nanoscale clustering, domain growth within clusters, and mesoscale network formation.

Conotoxins are disulfide-rich therapeutic peptides with high affinity and selectivity for ion channels, yet their optimization is hindered by limited sequence diversity and laborious engineering. Here, the authors introduce CreoPep, a deep learning-based generative framework that integrates a progressive masking strategy and an augmentation pipeline that combines physics-based energy screening with temperature-controlled multinomial sampling, rationally designing and generating diverse and potent conotoxin variants.

CYP3A4 metabolizes a significant proportion of all approved drugs in the human body, but the mechanism by which substrates access the catalytic center in concert with conformational changes remains underexplored. Here, the authors use molecular dynamics simulations to capture spontaneous substrate-binding events from outside the enzyme to the catalytic center of CYP3A4, providing an atomistic, dynamic view of the substrate entry mechanism in CYP3A4.

Although ordered membrane nanodomains, also known as lipid rafts, have many proposed cellular functions, pharmacological tools to modulate protein affinity for rafts and to manipulate raft formation are currently lacking. Here, the authors screened 24,000 small molecules for compounds that impact the raft affinity of a known raft-preferring model protein, peripheral myelin protein 22 (PMP22), in giant plasma membrane vesicles, identifying three chemically distinct tools for modulating raft formation in a protein-independent manner by altering lipid–lipid interactions and membrane fluidity in biophysical experiments and in living cells.

Atomistic simulations are vital for computational chemistry and materials science, but their adoption remains challenging due to the need for expert knowledge and manual effort for the setup, execution, and validation stages. Here, the authors present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows.

Efficient hydrogen production from water splitting remains a critical challenge for sustainable energy solutions. Here, the authors develop a ZnS-decorated ZnIn₂S₄ photocatalyst co-loaded with dual Ni(OH)₂ and Ni_xP cocatalysts via photochemical deposition, achieving a high photocatalytic hydrogen production rate and good stability.

Although Mn-site doping in LiMn₂O₄ mitigates Mn³⁺ -induced Jahn-Teller distortion responsible for cathode degradation in Li-ion batteries, this strategy faces inherent trade-offs, with low-valent doping weakening oxygen bonding and high-valent doping increasing the Mn³⁺ content. To address these limitations, the authors propose dual-lanthanide (La³⁺/Ce³⁺) co-doping and show that La³⁺ -Ce³⁺ cooperation mitigates Mn dissolution while stabilizing the spinel framework, with Ce ions additionally boosting conductivity.

Photothermal therapy faces challenges in biodegradability and clearance of existing nanomaterials used, necessitating advanced multifunctional platforms. Here, the authors develop gold-coated calcium peroxide nanoparticles (CPAu NPs) that enhance photothermal conversion, generate reactive oxygen species, and incorporate Sorafenib, offering a comprehensive theranostic approach for melanoma treatment and antifungal action through a combination of photothermal ferroptosis.

Glycine has been identified in several extraterrestrial environments, however, its detection in the interstellar medium remains elusive. Here, the authors investigate a catalytic pathway for glycine formation on silicate grains during relatively warm (> 150 K) stages of star formation using atomistic simulations, proposing a mechanism involving low-energy surface-stabilized intermediates that lead to spontaneous formation of glycine in a single-barrier exoergic process.

Accurate modeling of conical intersections is essential for describing the nonadiabatic molecular dynamics behind photoinduced processes, but conventional single-reference electronic structure methods fail to capture the associated ground state intersections. In this work, the authors propose a modified Hartree–Fock framework, referred to as Convex Hartree–Fock, that optimizes the reference within a tailored subspace by removing projections along selected Hessian eigenvectors, offering an alternative to more expensive multiconfigurational approaches.

Machine learning and artificial intelligence techniques are revolutionizing chemical reaction studies, yet often overlook the structured nature of high-throughput experimentation (HTE) datasets. Here, the authors develop a statistical model and estimation algorithm for yield prediction using Buchwald-Hartwig amination HTE data, offering insights into reaction mechanisms.

Native chemical ligation is pivotal in chemical protein synthesis but often requires excessive additives due to the low reactivity of peptide alkyl thioesters. Here, the authors introduce a thioacid-based additive-free peptide ligation using vinyl thianthrenium tetrafluoroborate, enhancing efficiency and simplicity in synthesizing complex proteins like hyalomin-3 and ubiquitin.

Helical structures are fundamental in biomolecules like RNA and DNA, yet creating abiotic helices remains a challenge in synthetic chemistry. The authors present hydrogen-bonded organic cocrystals with zig-zag chain, double-, and quadruple helical structures that are related as polymorphs.

Light-driven dissipative self-assembly offers precise spatiotemporal control over molecular systems, but simultaneously achieving architectural programmability and dynamic reconfigurability in such systems remains a significant challenge. Here, the authors develop a light-driven hierarchical dissipative self-assembly system using molecular-engineered coordination of dynamic macrocyclic host–guest interactions within cellulose matrices, achieving temporally programmable fluorochromism and material recyclability.

Traditional growth processes used to synthesize perovskite microcrystals often lack real-time monitoring capabilities, making it difficult to systematically capture the dynamic processes of nucleation, growth and morphology evolution. Here, the authors report a visual growth strategy based on water-induced phase transitions that enables real-time tracking and structural regulation of Cs₄PbBr₆-to-CsPbBr₃ microcrystal transformation under ambient conditions, reducing experimental complexity and offering higher control precision.

The assembly of late-transition metal N-heterocyclic carbene (NHC) complexes often relies on costly and strong bases, limiting their practical synthesis. Here, the authors utilize gaseous and aqueous ammonia as weak bases in a continuous-flow system, achieving efficient synthesis of Au, Pd, and Cu-NHC complexes under milder and more concentrated conditions.

Copper silicate catalysts have attracted increasing attention as earth-abundant, inexpensive, and relatively benign alternatives to noble metal catalysts for nitroarene hydrogenation, however, they pose limitations such as requiring harsh reaction conditions, high catalyst loading and poor recyclability. Here, the authors report a copper silicate catalyst prepared through an ammonia evaporation method under controlled conditions with exceptional activity and stability in hydrogenating nitroarenes to anilines, achieving yields exceeding 99% under mild reaction conditions.