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The description of deformed nuclei within orbital-free density functional theory has been a longstanding challenge, due to the difficulty in capturing intricate quantum shell effects. Here the authors propose a machine-learning-based orbital-free method, enabling the description of nuclear quantum shell and deformation effects.

Single-atom catalysts, particularly metal/nitrogen-doped carbons, have become a versatile platform for fine-tuning electronic interactions with reactants and controlling thermodynamic selectivity. Here, the authors show that the catalytic ozonation activity of single-atomic Co–N₄ sites can be electronically modulated by adjusting the density of Co nanoparticles on the carbon matrix.

Metallic hydrogen environments exist in the cores of gas-giant planets. Here the authors study the solubility of light elements in metallic hydrogen and predict the formation of “hypermolecules” from hydrogenation of normally saturated molecules.

Phase-change materials show an unusual metal–insulator transition that is induced by disorder in the crystalline state. Numerical computations now show how the transition to the metallic state proceeds from the dissolution of electronic states situated at vacancy clusters to the formation of ordered vacancy layers.

Lamin A/C protects alveolar macrophages against nuclear envelope rupture and DNA damage, but it erodes during aging. Lack of lamin A/C leads to senescence and an aging signature, resulting in vulnerability to influenza virus and lung cancer growth.

Li₅FeO₄ is a high-capacity prelithiation agent but suffers from poor air stability. Here, authors apply a carbon coating strategy to significantly improve its resistance to moisture, enabling over 92% capacity retention after 72 h exposure to ambient air.

Despite the burgeoning field of uranium-ligand multiple bond chemistry, analogous thorium compounds remain scarce. Here, the authors synthesize and characterize a series of thorium complexes with multiple bonds to phosphorus, and probe their 5f versus 6d orbital bonding character.

Inelastic X-ray scattering studies of YBa₂Cu₃O_6.6 reveal strong electron-phonon coupling and an inhomogeneous state made up of charge-density-wave nanodomains, which may explain some anomalous properties of the pseudogap state.

A novel non-thermal photomagnetic torque originating from spin–orbit coupling of non-equilibrium photocarriers excited by helicity-independent laser pulses is found in (Ga,Mn)As thin films. It differs fundamentally from optical spin–transfer torque. The possibility of studying spin–orbit torques on short timescales achievable by pump–probe magneto-optical measurements is demonstrated.

Quantum spin liquids can emerge in frustrated magnets where quantum fluctuations prevent long-range order. Seifert et al. show that spin-lattice couplings can relieve magnetic frustration and destabilise 2D gapless quantum spin liquid states with fractionalised excitations, analogous to the 1D spin-Peierls instability.

Diorganozinc reagents (ZnR₂, e.g. R = Et, Ph, C₆F₅) are widely used as Lewis acid catalysts or Lewis base reagents, however, descriptors for predicting the influence of the R substituent are scarce. Here, by using liquid-phase X-ray spectroscopy, the authors have identified the geometric structures of diorganozincs in weakly coordinating solvents and then established Zn-specific descriptors to quantify the properties of their underlying Lewis acidity/basicity.

An investigation on the electronic transitions of organic radicals allows us to identify design rules to increase the oscillator strength of these emitters and obtain efficient radical-based light-emitting diodes operating in the visible range.

Advances in actinide chemistry have led to the isolation of a range of uranium–ligand multiple bonds, but analogous thorium complexes are rare. Here, the authors prepare thorium–arsenic complexes that are stabilized by bulky triamidoamine ligands and exhibit ThAsH2, ThAs(H)K, ThAs(H)Th and ThAsTh linkages.

The electron transfer from aluminum to hematite in a thermite reaction is investigated here using femtosecond extreme-ultraviolet spectroscopy, offering insights into charge flow in energetic materials and laying the basis for studying chemical reactions in the solid state at the femtosecond timescale.

The ubiquity of N-heterocyclic carbenes (NHCs) in chemical research typically arises from their potent stabilizing capabilities and role as innocent spectators to stabilize otherwise non-bottleable compounds and complexes. Here, the authors reveal how NHC coordination enables selective C(sp3)–H bond scission, unlocking well-defined tin macrocycles which contrast with the typical role of NHCs in stabilizing low-valent main group centres.

Penning trap mass spectrometry is used to measure the electronic transition energy from a long-lived metastable state to the ground state in highly charged rhenium ions with a precision of 10⁻¹¹.

Single-atom metal alloys attract considerable interest as alternative metal hydrogenation catalysts. Here the authors combine first-principles calculations with compressed-sensing data-analytics approaches to develop stability and activity’s descriptors for screening single atom alloy catalysts.

Understanding how copper nanoparticles evolve under electrochemical conditions is crucial for the development of selective CO₂ reduction electrocatalysts. Here the authors prepare well-defined nanocrystals and use advanced operando imaging and spectroscopic techniques to reveal the Cu–CO species-driven dynamic evolution of Cu electrodes.

A detailed analysis of inelastic neutron scattering data, including the evaluation of entanglement witnesses used in quantum information theory, supports the proposal that the triangular-lattice antiferromagnet KYbSe₂ is close to a spin-liquid phase.

A long-lived photoinduced metastable state in a quasi-one-dimensional cuprate, Sr₁₄Cu₂₄O₄₁, is reported.

The authors theoretically investigate the spin fluctuations and superconducting instabilities in the kagome phase of CsCr₃Sb₅ under high pressure. They find that incipient flat bands play a role in enhancing antiferromagnetic fluctuations, which in turn mediate the competing s-wave and d-wave superconducting ordering.

Epitaxial strain is a promising control knob to modulate Tc to enhance superconductivity. Here, the authors show that a metallic oxide RuO₂ can be turned superconducting through application of epitaxial strain in thin films grown on a (110)-oriented TiO₂ substrate.

Domain walls may be important in future electronic devices, given their small size as well as the fact that their location can be controlled. In the case of insulating multiferroic oxides, domain walls are now discovered to be electrically conductive, suggesting their possible use in logic and memory applications.

Studying the properties of dense plasmas is challenging due to strong interactions between electrons and ions, and numerical methods overcome this difficulty using a static thermostat. Here the authors predict a strong diffusive ion mode at low energy by including dissipative processes in the model.

Reactions with non-linear kinetics, such as chemical clocks, are reasonably common but only well understood in the liquid phase. Here, the authors report and rationalize a chemical clock reaction taking place in a solidifying metal-organic framework.

All-optical subcycle microscopy is achieved on atomic length scales, with picometric spatial and femtosecond temporal resolution.

Matter-wave interferometry of complex molecules is challenging due to difficulties in preparing and detecting molecular beams. Here the authors demonstrate quantum behavior of a polypeptide using matter-wave interference in an all-optical time-domain Talbot-Lau interferometer.

No existing density functional correctly describes the properties of water across the entire phase diagram. The authors report a data-driven many-body potential energy function based on density-corrected SCAN functional that quantitatively reproduces the energetics of gas-phase water clusters, and correctly predicts the properties of liquid water.

Charged particle interaction and energy dissipation in plasma is fundamentally interesting. Here the authors study proton stopping in laser-produced plasma for the moderate to strong coupling with electrons.

C–H activation in long-chain organic molecules remains largely unexplored. Here, the authors report light-driven C–H activation mediated by 2D TMDCs and the resultant synthesis of luminescent carbon dots.

Designing long and highly conducting molecular wires has been a great challenge for decades. It has now been shown that a singly oxidized 2.6-nm-long oligophenylene-bridged bis(triarylamine) can show a single-molecule junction conductance over 0.1G₀.

Whether a molecule or material can exist, and with what structures and energies, is of critical importance. For demanding calculations the efficiency of density functional theory makes it the only practical electronic structure theory available to help answer these questions. Now, an efficient density functional is shown to have unprecedented accuracy for a diverse set of bonded systems.