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Materials databases currently neglect the temperature effect on compound thermodynamics. Here the authors introduce a Gibbs energy descriptor enabling the high-throughput prediction of temperature-dependent thermodynamics across a wide range of compositions and temperatures for inorganic solids.

Manipulating the redox chemistry of transition metal dichalcogenides still faces challenges. Here the authors report that tensile-strained MoSe2 can pass on the strain to its sodiated product Mo, and thus regulate the Gibbs free energy in the charging process to enable the reversible sodium storage.

The reverse water–gas shift reaction is crucial for CO₂ conversion using renewable hydrogen, but simultaneously achieving high activity, selectivity, and stability in catalysts remains a challenge. Here, the authors introduce a near-surface “quasi-hyperbaric” ammonia strategy that integrates atmospheric-pressure processing with in situ ammonia decomposition to synthesize a high-energy Mo₂N-based catalyst capable of overcoming these trade-offs.

Electrochemical CO reduction to multi-carbon products offers a carbon-negative approach to produce chemicals, but the intricate reaction pathways lead to a broad spectrum of products. Now it has been shown that alkali cations alter the mechanistic pathways that govern the reaction selectivity involved in the formation of hydrocarbons versus oxygenates.

The authors leverage experimental and phylogenetic data to propose that anammox bacteria during the Archaean period could have harvested photoholes from cyanobacterial mats for use as an electron acceptor prior to the availability of nitrite.

Existing Moiré materials are mostly van der Waals heterostructures. Here the authors show that hydrogen-bond adaptability allows spontaneous formation of twisted bilayer ice at magic angles in 2D confinement, establishing a new class of Moiré materials.

Chemical disequilibrium is a known biosignature, and it is important to determine the conditions for its remote detection. A thermodynamical model coupled with atmospheric retrieval shows that a disequilibrium can be inferred for a Proterozoic Earth-like exoplanet in reflected light at a high O₂/CH₄ abundance case and signal-to-noise ratio of 50.

3-Hydroxypropionic acid (3HP) is a top Department of Energy value-added chemical and precursor to bioplastics, yet cost-effective microbial bioproduction remains elusive. Here the authors establish efficient 3HP production in an acid tolerant yeast and validate its financially viability.

deepmriprep leverages neural networks to enable voxel-based morphometry preprocessing of MRI data that is 37× faster than existing methods while achieving comparable accuracy in segmentation, registration and final statistical maps across large datasets.

Multi-trait genome-wide analyses identify variants associated with comorbid lung diseases. Polygenic scores leveraging shared components of heritable risk improve prediction of asthma, chronic obstructive pulmonary disease and lung cancer in a multi-ancestry cohort.

During the Last Glacial Maximum, the deep Northwest Atlantic was only about 2 °C colder than today, suggesting sustained production of relatively warm North Atlantic Deep Water during the Last Glacial Maximum.

The impact of variants of uncertain significance (VUS) on protein function and cancer risk remain unclear. Here, the authors focus on the functional impact of VUS of the PALB2 gene and identify defects in DNA damage repair by homologous recombination associated with increased risk of breast cancer.

Efficient acidic CO₂ reduction to HCOOH at high current density faces challenges of high overpotential, low Faraday efficiency, and poor stability. This study optimizes these three key metrics by modulating soft acid strength through interstitial atoms.

Electrocatalytic co-reduction of CO₂ and NO₃ ^- for urea synthesis is constrained by low efficiency. Here, the stable Cu^δ+ active sites, regulated by an analogous rectifying interface effect, not only enhanced the critical C-N coupling dynamics but also enabled high-performance urea synthesis.

Jahn-Teller distortions alter molecular structures, but are usually only probed on the basis of electronic signatures. Here, the authors demonstrate that tip-enhanced Raman imaging in real space can map the associated vibrational changes in a single molecule.

Distinguishing treatment failure from reinfection is crucial for assessing antimalarial efficacy in endemic regions. Here the authors introduce the probabilistic classifier PfRecur, a software utilizing Bayesian analysis to improve accuracy in identifying treatment failures in polyclonal infections, and apply it to data from Angola.

The synthesis of functionalized γ-lactams is challenging due to instability of the products and difficulties in controlling diastereoselectivity. Here, the authors report on the design and synthesis of a naphthyl-based pyrene-containing covalent organic framework and utilize it as a heterogeneous photocatalyst for synthesis of γ-lactams.

Promoters are able to modulate the performance of catalysts for a given process, but this can be done through various mechanisms. Here the role of Mn as a promoter on Fe-based catalysts for CO₂ hydrogenation to olefins is comprehensively investigated via spectroscopic and kinetic analyses. The promoter induces a restructuring of the catalyst surface, balancing the strength of the adsorption of reactants and intermediates.

Identifying the real catalytic sites is key to better water-splitting catalysts. Here, the authors report that marcasite CoSe₂ reshapes into distinct Se-Co-Se or Se-Co-Co-Se motifs as pH shifts, while disordered Co(IV) drives oxygen evolution, revealing geometry-governed kinetics.

Ethylene is vital, but steam cracking (>800 °C) is energy-hungry and CH₄-prone. This work cracks 1-pentene over tailored ZSM-5 at 700 °C via a confined catalytic radical mechanism, giving C₂H₄/C₃H₆ = 1.31 with <5% CH₄, compatible with existing FCC processes.

Exploration of metastable phases of a given elemental composition is a data-intensive task. Here the authors integrate first-principles atomistic simulations with machine learning and high-performance computing to allow a rapid exploration of the metastable phases of carbon.

A statistical method to quantify crystallographic textures in aluminum alloys under additive manufacturing conditions is introduced. Experiments and simulations reveal interfacial energy anisotropy dominates texture selection and grain competition.

Vinyl acetate is an important polymer building block, but the mechanisms governing its catalytic production are not well understood. This study shows that dynamic palladium-acetate clusters determine catalyst efficiency and selectivity in vinyl acetate synthesis.

Controllable supply of hydrogen during electroreduction reactions on conventional catalysts is hindered by pH-dependent hydrogen species formation. Here the authors present a lattice-hydrogen cycling mechanism that decouples hydrogen intermediate availability from electrolyte pH.

The immiscibility of H-He mixtures in gas giants remains poorly understood. Here the authors use large scale machine learning accelerated molecular dynamics simulations to suggest that H-He demixing may occur within large interior radii of Jupiter and Saturn.

Developing high-current-density catalysts is key to efficient water splitting. Here, the authors report a single-atom Ru-doped amorphous Ni–Mo oxide that dynamically self-reconstructs to retain high activity at industrial current densities in an anion-exchange membrane water electrolyzer.

Computational and spectroscopic studies of molecular lanthanide complexes have implicated 4f orbitals in metal–ligand bonding interactions. Now, a comparative study of isostructural d-block, actinide and lanthanide complexes has shown that 4f-orbital covalency enables ring-opening isomerization in a Ce(IV)–cyclopropenyl complex in the solid state, a reaction not observed for the other complexes studied.

cellSTAAR advances noncoding rare variant association analysis by integrating single-cell genomics data.

Tuning permselectivity and chemical stability is desirable for polymer membranes, though it is challenging to balance these properties. Here the authors report a polyamide membrane using modified interfacial polymerization methods for stable and highly permeable organic solvent nanofiltration.

The development of robust catalysts that could work under industrial-scale current densities remains a challenge for chlor-related reactions. Here, the authors report an activation method for designing efficient ruthenium single-atom catalysts that enhance chlor-related production and recycling.

The promotion of interfacial kinetics is critical for realizing batteries with high power density. Here, authors develop a single-particle method to measure the exchange current density of crystal facets. The obtained results are used to guide the design of high discharge-rate LiNi_0.8Mn_0.1Co_0.1O₂.

Construction of chiral nanostructures is impeded by the entropic barrier of dissymmetric blocks. Here, the authors report a dynamic assembly/disassembly strategy to yield single-unit organometallic helices for enantioselective amyloid inhibition.

Pyrrole and 2-pyrrolone derivatives are often prepared using transition metal catalysis. Now, a metal-free strategy is reported whereby alkynyl O-silylimidates or alkynyl aldimines react with electrophilic alkynes to produce pyrrole-stabilized carbene intermediates via net [3 + 2] cycloaddition. These intermediates can form a range of 2-pyrrolone and pyrrole derivatives.

Two small-molecule drugs, risdiplam and branaplam, have been developed for treating spinal muscular atrophy. Here the authors develop quantitative modeling methods for the sequence-specific and concentration-dependent effects of these and other splice-modifying drugs.

Catalytic syngas conversion is an essential part of sustainable chemical production but is hindered by the trade-off between conversion activity and product selectivity. Here the authors address this challenge by developing a catalytic shunt strategy.

Controlling zinc nucleation and subsequent crystal growth are critical for long lifespan aqueous zinc metal batteries. Here, the authors track ordered zinc electrodeposition from single-crystal units to polycrystalline stacking under solid-electrolyte interphase.

Reported detections of gases in exoplanet atmospheres, including claims of biosignatures on K2-18 b, disappear when broader models are tested, revealing that such detections often reflect modelling limits rather than real signals.

A transformation in which an ‘ene’ reductase catalyses the visible-light-induced intermolecular radical hydroalkylation of alkenes gives carbonyl compounds with a remote stereocentre in high yield and enantioselectivity.

Superoxide dismutase (SOD) is an enzyme that eliminates reactive oxygen species and is used in the treatment of oxidative stress-related diseases, but its catalytic activity is constrained by the metal ion coordination with rigid amino-acid residues. Here, the authors report Cu/Zn/histidine supramolecular assemblies with optimized Cu catalytic site and SOD activity up to 37900 Unit/mg, which is at least 5.4 times higher than that of natural Cu-Zn-SOD.