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Crystalline materials for optical applications are synthesized in living dinoflagellates.

Accurate quantum mechanical benchmarks modeling ligand interactions with protein pockets are key in drug design. Here, such a large dimers dataset is created, analyzed, and probed with many methods

Dual atom catalysts promise efficient and durable chemical conversion but are difficult to stabilize at high temperatures. This study develops a temperature stable a copper–nickel dual atom catalyst achieving near-equilibrium CO₂ conversion.

Scanning quantum dot microscopy, based on the use of a single molecule attached to the tip of the cantilever of an atomic force microscope, is shown to provide quantitative maps of surface potential distribution with atomic resolution.

Achiral minerals often adopt a chiral shape when crystal growth proceeds in contact with chiral molecules. Now, detailed microscopic insight is provided into how the chiral footprint of hemifullerene (a buckybowl that is essentially half of C₆₀) rearranges atoms at step edges on a copper surface into chiral motifs.

The contributions of vehicular and structural modes to proton transport are quantified in phosphoric acid electrolytes. The derived conductivity model guides electrolyte-conductivity design and identifies an optimum electrolyte concentration to achieve low-temperature performance in batteries.

Solvent co-intercalation into graphite anodes for sodium-ion batteries is common; however, intercalation into cathodes is much less explored. Here, using operando experiments as well as theory, solvent co-intercalation in a range of layered sulfides is investigated.

Application of machine-learning approaches to exploring chemical reaction networks is challenging due to need of including open-shell reaction intermediates. Here the authors introduce a density functional theory database of closed and open-shell molecules for machine-learning predictions of reaction energies.

Analysis of the mechanical properties of two-dimensional materials is important for device development. Here, the authors report a microscopic method for measuring the adhesion of graphene on top of highly ordered pyrolytic graphite, which exploits atomic-scale blisters formed upon neon atom intercalation.

Even though the Grotthuss mechanism was proposed two centuries ago, it is still unclear why proton transfer via the hydroxide ion is slower than that via hydronium. Advanced ab initio molecular dynamics simulations now show that it is because proton transfer via hydroxide is less temporally correlated than transfer via hydronium.

Identifying reaction pathways is a major challenge in chemistry, and proves particularly difficult for surface reactions. Here the authors show that imaging the molecular orbitals with photoemission tomography provides insight into the structure of surface intermediates allowing their identification.

The use of diamondoids as structure-directing agents allows the synthesis of metal–organic chalcogenide nanowires with an inorganic core having a three-atom cross-section and band-like conductivity.

Γ and K valleys in twisted transition metal dichalcogenides have emerged as highly tunable knobs for accessing different correlated electronic states in solid-state devices. Here, the authors tune a Mott-Hubbard state to a charge-transfer insulator state in twisted double-bilayer WSe₂.

Optically stimulated vibrational control for materials has the potential to improve the performance of optoelectronic devices. The vibrational control of FAPbBr₃ perovskite solar cells has been demonstrated, where the fast dynamics of coupling between cations and inorganic sublattice may suppress non-radiative recombinations in perovskites, leading to reduced voltage losses.

Switching the magnetic state of a polycyclic conjugated hydrocarbon in a reversible and controlled manner is challenging. Now, by means of single-molecule scanning probe microscopy, an indenofluorene isomer on ultrathin NaCl films has been shown to adopt both open- and closed-shell states. Furthermore, bidirectional switching between the two states is achieved by changing the adsorption site of the molecule.

By comparing CsSrBr3 and CsPbBr3 with close structural similarity but the latter lacking lone-pair electrons on the octahedral metal, the authors reveal the similar vibrational anharmonicities in the two perovskites, which disentangles the electronic properties and vibrational anharmonicities.

Olefin hydroformylation is traditionally performed with homogeneous catalysts. Here the authors introduce a heterogeneous system based on zeolite-confined Rh clusters that is characterized by high efficiency for the hydroformylation of C₆–C₁₂ terminal olefins into linear aldehydes with high selectivity.

Here, a combined experiment-theory framework based on different nano-imaging techniques and first-principle calculations is used to analyse the shapes of moiré patterns in twisted van der Waals structures, enabling an accurate description of the coupling between the atomically thin layers.

The use of a new hole transport material called spiro-Naph allows the realization of efficient large-area perovskite solar cells.

The underlying mechanism of cation effects on CO₂RR remains debated. Combining constrained density function theory, Marcus theory, and slow-growth sampling approaches, we resolve how cations modulate the inner- and outer-sphere pathways of CO₂RR at solid-liquid interfaces.

A π-electron-deficient cavity in halogen-substituted polyaromatic hydrocarbon compounds, the so-called π-holes, have been predicted theoretically. Here authors present an experimental resolution of the πhole on a single molecule using the Kelvin probe force microscopy.

On-surface synthesis enables highly reactive structures to be produced under vacuum, but they need to be passivated to be incorporated into practical devices. Here, the facile protection of air-sensitive chiral graphene nanoribbons has been shown, by either hydrogenation or synthesis of an oxidized form. The chemically stable forms can subsequently be deprotected.

Van der Waals magnetic materials are composed of atomically thin magnetically ordered layers stacked together. Here, aiming to control magnetism locally, Klein et al use an electron beam to create small regions where van der Waals layers are orientated perpendicular to the rest of the sample.

Doping can introduce structural distortions in a molecular crystal in the form of polar domains. Here, the authors combine pyroelectric measurements and computation to reveal the molecular structure of such domains in centrosymmetric α-glycine crystals doped with L-amino acids.

Quantum-mechanical methods of benchmark quality are widely used for describing molecular interactions. The present work shows that interaction energies by CCSD(T) and DMC are not in consistent agreement for a set of polarizable supramolecules calling for cooperative efforts solving this conundrum.

Atomistic simulations of phosphorus represent a challenge due to the element’s highly diverse allotropic structures. Here the authors propose a general-purpose machine-learning force field for elemental phosphorus, which can describe a broad range of relevant bulk and nanostructured allotropes.

Twisted van der Waals systems are known to host flat electronic bands, originating from moire potential. Here, the authors predict from purely geometric considerations a new type of nearly dispersionless bands in twisted bilayer MoS₂, resulting from destructive interference between effective lattice hopping matrix elements.

The weak effects induced by lattice disorder on the optoelectronic properties of halide perovskites still remain elusive. Here Wu et al. confirm the indirect transition tail states in perovskite crystals which explain their low photoluminescence quantum yield, dual emission peaks and difficulties in realizing lasing.

Halide perovskites have sharp optical absorption edges, which seems contradictory to the amount of disorder in the materials. Here Gehrmann and Egger show that the disorder potential is short-range correlated and can thus reconcile with the sharp optical absorption edges and small Urbach energies.

The promise shown by metal–organic frameworks for various applications is somewhat dampened by their instability towards water. Now, an activated MOF has shown good hydrolytic stability owing to the presence of weak, sacrificial coordination bonds that act as a ‘crumple zone’. On hydration, these weak bonds are cleaved preferentially to stronger coordination bonds that hold the MOF together.

Obtaining a complete picture for charge transport in conducting polymers is vital to designing new organic electronic materials. Here, the authors show that a gaussian density of states clarifies the transport physics in conducting polymers by revealing the role of carrier scattering on transport.

In spite of numerous works, the nature of high activity of Cu/ZnO catalyst in methanol synthesis remains the subject of intensive debate. Here, the authors study the carbon dioxide hydrogenation mechanism using high-pressure operando techniques which allow them to unify different, seemingly contradicting, models.

Incorporating mesopores and active sites into metal-organic framework materials has proven advantageous for their catalytic application, but remains challenging to achieve. Here the authors obtain mesoporous, defect-rich metal-organic frameworks through templated electrosynthesis using ionic liquids as both electrolyte and template.

Rapid insertion and extraction of lithium ions from a cathode material is imperative for lithium-ion battery function. Here, the authors present evidence of inhomogeneities in charge localization, local structural distortions and polaron formation induced upon lithiation using scanning transmission X-ray microscopy.

Understanding host–guest interactions and structural changes within porous materials is crucial for enhancing gas storage properties. Here, the authors combine cryogenic loading of gases with high pressure crystallography and computational techniques to obtain atomistic detail of adsorption-induced structural and energetic changes in ZIF-8.

Determining the degradation pathways in lead halide perovskites is key to its development as a viable solar technology. Aristidouet al. identify iodide vacancies as the preferred sites in mediating the photo-induced formation of superoxide species from intercalated oxygen.

Studies of twisted bilayer transition metal dichalcogenides have so far focused only on those containing group-VI metals. Here, the authors predict that twisted bilayers of ZrS₂, with the group-IV metal Zr, form an emergent moiré Kagome lattice with a uniquely strong spin-orbit coupling, leading to quantum-anomalous-Hall and fractional-Chern-insulating states.

Dissociative reactions in the solid state are prone to sample damage. Now, improved sample handling and measurement conditions enable the study of the dissociative reaction of a model triatomic system in the solid state on ultrafast timescales, revealing the significant impact of lattice coordination on the reaction pathway.

Water molecular motion on surfaces underpins a range of phenomena in nature. The authors resolve the nanoscale-nanosecond motion of water at a topological insulator’s surface by helium spin-echo spectroscopy and computations, reporting hopping among sites and repulsion between water molecules.

To realize the potential of soft hybrid (inorganic-organic) materials for thermoelectrics, the underlying transport-related physics must be understood. Here, the authors extend the Kang-Synder framework with experimental analysis to gain insight on the thermoelectric transport in hybrid materials.

Machine learning models can accurately predict atomistic chemical properties but do not provide access to the molecular electronic structure. Here the authors use a deep learning approach to predict the quantum mechanical wavefunction at high efficiency from which other ground-state properties can be derived.

The unexpectedly long-ranged interface stress observed in recent delamination experiments is yet to be clarified. Here, the authors develop an analytical approach to show the wavelike atomic deformation as the origin for the observed ultra long-range stress in delamination of graphene from various substrates.

Crystal structure predictions have proposed the existence of polymeric H2CO3, but its high-pressure polymorphism has yet to be confirmed experimentally. Here, the authors synthesized single crystals of polymeric H₂CO₃ in a diamond anvil cell and demonstrated that its structure consists of polymerized \({[{{\rm{CO}}}_{4}]}^{4-}\) tetrahedra forming chains along the c-axis.