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Simultaneous accurate and efficient prediction of molecular properties relies on combined quantum mechanics and machine learning approaches. Here the authors develop a flexible machine-learning force-field with high-level accuracy for molecular dynamics simulations.

Encasing a single atom within a fullerene (C₆₀) cage can create a robustly packaged single atomic spin system. Here, the authors perform electron paramagnetic resonance on a single encased spin using a diamond NV-center, demonstrating the first steps in controlling single spins in fullerene cages.

The oxygen reduction reaction requires a significant overpotential, which can limit the efficiency of fuel cells. Here, inspired by enzymes, the authors show that earth-abundant elements, localized in well-organized organic coordination surface networks, can efficiently catalyse oxygen reduction.

The current work finds that ordinary table salt behaves unexpectedly. The chloride ions alone dominate the electronic states at both edges of its band gap although sodium ions are also present. This is important when NaCl is used as an insulator.

The Yu-Shiba-Rusinov state, arising from exchange coupling between a magnetic impurity and a superconductor, undergoes a quantum phase transition at a critical coupling. In a scanning tunnelling microscopy experiment, Karan et al. reveal distinct tunnelling spectra on each side of the transition in a magnetic field, which allows them to distinguish the free spin regime from the screened spin regime.

Nanoantennas may be important for future photonic circuits; they combine an emitter or detector with free-space propagation of light. Dregelyet al. fabricate an array of 3D optical Yagi–Uda nanoantennas and show that radiofrequency antenna array concepts applied to the optical regime can provide improved directional properties.

The spins of single molecules and defect centres possess properties which can be strongly influenced by their material contacts in electrical junctions. Here, the authors study the coupling between cobalt hydride complexes and a Rh(111) contact, mediated through a hexagonal boron nitride layer.

Spin-spin correlation is fundamental to many material properties but challenging to measure in nanomagnetic systems. Muenkset al. show that correlations between a localized spin and the electrons of its hosting bath can be quantified when coupled to another spin by an asymmetry in the differential conductance.

A lot of theoretical work on the Kondo effect has focused on spin 1/2 systems, but the characterization of a single-spin 1/2 atom or molecule in the weak coupling regime has been missing. Here, the authors close this gap with a scanning tunneling spectroscopy study of an organic radical on a gold surface.

The connection between the topological properties of the ground state and non-equilibrium dynamics remains obscure. Here, Tarnowski et al. define and measure a linking number between static and dynamical vortices, which directly corresponds to the ground-state Chern number.

While the spin generation in topological insulators is well studied, little is known about the interaction of the spins with external stimuli. Here, Seifert et al. observe a helical, bias-dependent photoconductance at the lateral edges of topological Bi₂Te₂Se platelets for perpendicular incidence of light, distinct to common longitudinal photoconductance phenomena.

A magnetic impurity is placed on the tip of a scanning tunnelling microscope, allowing direct tunnelling between two Yu–Shiba–Rusinov bound states. This technique can probe and enhance the impurity state lifetime.

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.

At low temperatures and separated by sufficient distances, magnetic impurities embedded in non-magnetic metals lose their magnetic nature. But when two such atoms are brought close together, it reappears. By varying the distance between two cobalt atoms with a scanning tunnelling microscope, the quantum phase transition between these two states can be explored.

Here, by realising nonlinear optical spectroscopy at the atomic length scale, the authors capture complex energy-dependent dynamics of hot carriers in a single molecule. The hot carrier and the nonlinear-wave mixing signals are enhanced at the regions of high local density of states in the molecule.

In a mouse model, maternal obesity during pregnancy can lead to fatty liver disease in the offspring, driven by aberrant developmental programming of Kuppfer cells.

Functional magnetic resonance imaging (fMRI) is a powerful technique for measuring human brain activity, but the statistical analysis of fMRI data can be difficult. Here, the authors introduce a new fMRI analysis tool, LISA, which provides increased statistical power compared to existing techniques.

Machine learning allows electronic structure calculations to access larger system sizes and, in dynamical simulations, longer time scales. Here, the authors perform such a simulation using a machine-learned density functional that avoids direct solution of the Kohn-Sham equations.

Annotating functional elements of the genome helps the interpretation of genetic variation. Here, the authors compile functional genomics data for the pig genome over 14 tissues with 15 different chromatin states, integrate the data with WGS and GWAS data, and compare conservation of regulatory elements across mouse and human tissues.

Biosynthesis of glycosylphosphatidylinositol (GPI) is essential for the integrity of the fungal cell wall. Here, the authors show that the natural product jawsamycin inhibits GPI biosynthesis by targeting a subunit of the fungal UDP-glycosyltransferase, and displays pronounced activity against pathogenic fungi of the order Mucorales.

Antibodies against SARS-CoV-2 can be used to treat infections but there is a risk of driving viral resistance to antibodies. Here the authors characterise SARS-CoV-2 escape mutants from an immunocompromised patient treated with anti-SARS-CoV-2 antibodies using mouse protection studies and structural prediction.

Skeletal muscle contraction is initiated by an electrical signal in the cell membrane that is sensed and transduced into an intracellular calcium signal. Here the authors identify the particular molecular voltage-sensor responsible for this action.

The authors demonstrate selective excitation of atomic vibrations in a single molecule utilizing tip-enhanced resonance Raman spectroscopy, by precisely tuning the wavelength of the exciting laser to be resonant with the molecular vibronic transitions.

The agrochemical mandipropamid (Mandi), which induces dimerization of a variant of the abscisic acid receptor, has been developed as a new chemical inducer of proximity for cellular and organismal applications.

Known genetic loci account for only a fraction of the genetic contribution to Alzheimer’s disease. Here, the authors have performed a large genome-wide meta-analysis comprising 409,435 individuals to discover 6 new loci and demonstrate the efficacy of an Alzheimer’s disease polygenic risk score.

The authors demonstrate that the collective electron oscillations driven by light in a quantum nanodevice can be measured directly in the time domain, by recording the photo-assisted tunnelling currents using the technique of homodyne beating.

Podosomes are actin structures important in multiple cell functions. Here, the authors use iPALM microscopy to reveal an “hourglass” shape of the podosome actin core, a protruding “knob” at the bottom of the core, and two actin networks extending from it.

Chemical identification of the building blocks of biopolymers often considerably relies on the presence of markers, extensive simulations, or is not possible at all. Here, the authors report a molecular probe-sensitisation approach addressing the identification of a specific amino acid within different peptides.

Here, the authors demonstrate that the atomic motion induced by broadband laser pulses in a single graphene nanoribbon (GNR) can be tracked by femtosecond coherent anti-Stokes Raman spectroscopy (CARS) when performed in a scanning tunnelling microscope (STM).

Understanding controls on past nitrogen budgets can improve predictions for future global biogeochemical cycling. Here, using foraminiferal pore density and δ¹³C, the authors present a quantitative record of deglacial nitrate from the intermediate Pacific and infer close coupling between carbon and nitrogen cycles.

The tunnelling current in scanning tunnelling spectroscopy has often been treated by a continuous charge flow, which lacks proper treatment of charge quantization. Here, Ast et al. unveil the effects of granularity in the tunnelling current at extremely low temperatures by including P(E) theory, thereby reaching the quantum limit in scanning tunnelling spectroscopy.

Peptide nanostructures are currently arousing interest thanks to their potential applications in medicine, electronics and coatings. Here, through experiment and theory, the authors demonstrate exquisite control over surface peptide assembly behaviour through manipulation of amino acid sequence.

The crystallization of a racemate on a surface can lead to crystals with a unit cell containing both enantiomers, or to the separation of enantiomers into crystals of single-handedness. This study shows that manganese co-absorbed with a quinone derivative leads to achiral islands, while co-absorption with caesium gives chiral islands.

Continuously changing the coupling between a magnetic impurity and a superconductor allows the observation of the reversal of supercurrent flow at the atomic scale.

Spin-based electronics offers significantly improved efficiency, but a major challenge is the electric manipulation of spin. Here, Powalla et al find a large gate induced spinpolarization in graphene/WTe2 heterostructures, illustrating the potential of such heterostructures for spintronics.

Scanning photocurrent microscopy has revealed that metal contacts lead to potential steps that act as transport barriers in graphene devices. The formation of p-type conducting edges surrounding a central n-type channel has also been observed at low carrier densities.

Although magnetic molecules are widely investigated for their potential use in memory devices, their regular arrangement on surfaces has proven difficult. Arrays of iron atoms, linked by molecular ligands, have now been fabricated on copper surfaces. Importantly, the magnetism of the iron atoms is preserved and can be switched through oxygen adsorption.

Electron transport through metal–molecule contacts greatly affects the operation of electronic devices based on organic semiconductors and single-molecule junctions, but the nature of the contact barrier remains poorly understood. Scanning tunnelling microscopy experiments reveal a significant variation on the submolecular scale, leading to a scheme to locally manipulate the potential barrier of the molecular nanocontacts with atomic precision.

When a superconductor is shrunk to the nanoscale, quantum size effects are predicted to strongly influence superconductivity. This is now demonstrated in Sn nanoparticles in which a reduction in size leads to a substantial enhancement of the superconducting gap.

The interaction between graphene and the spins of molecular magnets grown on it has been studied. The coupling between graphene phonons, spins and Dirac fermions modifies—and may be used for controlling—the quantum spin dynamics.

Swarm Learning is a decentralized machine learning approach that outperforms classifiers developed at individual sites for COVID-19 and other diseases while preserving confidentiality and privacy.

Long-term stability of ecological communities is vital for maintaining ecosystem functioning. Here, Blüthgen et al. show that greater land-use intensity in grasslands and forests can have negative impacts on the stability of plant and animal communities, driven primarily by variation in asynchrony between species.

The authors perform meta-analysis of GWAS studies for asthma from multiancestral cohorts. They identify five new loci and find that the asthma-associated loci are enriched near enhancer marks in immune cells.