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When 100 social and behavioural science claims were examined, 34% of reanalyses closely matched the original results, with 74% reaching the same conclusion, revealing limited robustness of single-path analyses and the need to address analytical uncertainty.

Simulating molecular adsorption on surfaces presents considerable challenges, as computational methods typically suffer from either insufficient accuracy or prohibitive computational costs. Now, with an open-source multilevel embedding approach, adsorption processes on the surfaces of ionic materials can be modelled routinely with an accuracy comparable to that of experiments.

The melting temperature of hydrogen drops at high pressures, which suggests the possible emergence of a low-temperature liquid state of metallic hydrogen. Chen et al.confirm the existence of this phase in simulations and show how the quantum motion of the protons has a critical role in its stabilization.

Although heterogeneous ice nucleation is investigated in a number of fields, a mechanism for the process remains elusive. Ice with a pentagon-based chain structure is now seen to form on a Cu(110) surface, revealing that the structure of ice–water films can adapt to maximize water–metal bonding and achieve strong hydrogen bonding within the layer.

An experimental technique has been developed to measure water flow through carbon nanotubes. Measurements reveal that flow can be almost frictionless, posing challenges for computer simulations of nanofluidics. See Letter p.210

The experimental observation that water dimers diffuse more rapidly than monomers across materials’ surfaces is yet to be clarified. Here the authors show by ab initio calculations classical and quantum mechanical mechanisms for faster water dimer diffusion on a broad range of metal and non-metal surfaces.

Heterogenous ice nucleation is a ubiquitous phenomenon, but predicting the ice nucleation ability of a substrate is challenging. Here the authors develop a machine-learning data-driven approach to predict the ice nucleation ability of substrates, which is based on four descriptors related to physical properties of the interface.

Molecular simulations suggest that nanodroplets of water and other liquids can be carried by thermally activated propagating ripples in graphene.

Heterogeneous nucleation is a process that mediates the birth of many crystalline materials, but is not fully understood. Here, the authors show that the study of precritical cluster fluctuations paves new ways for the identification of polymorphism, polymorphic control and theoretical modeling.

The aqueous hydronium cation diffuses about twice as fast as the aqueous hydroxide anion in liquid water, but the origin of this behaviour has been unclear. Now, state-of-the-art simulations provide an explanation for this long-standing conundrum.

A liquid flow can cross a solid wall, at odds with classical hydrodynamics, thanks to couplings between the liquid’s fluctuations and the electronic excitations of the solid inducing a momentum tunnelling.

An approach for synthesizing a one-atom-thick layer of a radioactive iodine isotope on a gold substrate is reported, with a substantial increase in the emission of low-energy electrons. Such a system might have potential for targeted nanoparticle therapies.

Structural rules dictate that water molecules in bulk ice form four hydrogen bonds. Here, using atomistic simulations, the authors show that nanoconfined ice breaks these rules, and adopts a quasi-one-dimensional hydrogen-bonding network instead.

Single-atom alloys have emerged as highly active and selective catalysts that do not follow the traditional models of heterogeneous catalysis. Now it has been shown that the binding of adsorbates at their surface abides by a simple 10-electron count rule, which can identify promising catalysts for various applications.

Monolayer water exhibits rich and diverse phase behaviour that is highly sensitive to temperature and the van der Waals pressure acting within the nanochannel.

The ability to resolve single atoms in a liquid environment is demonstrated by combining a transmission electron microscope and a robust double graphene liquid cell, enabling studies of adatom motion at solid–liquid interfaces.

Manipulation of surface energy and wetting properties of solids may impact a variety of processes, including membrane fouling. Here the authors tune properties of vermiculite laminates from superhydrophilic to hydrophobic by cation exchange, and demonstrate potential for fouling resistant oil–water separation.

A renewed interest in C–H bond activation has developed on account of the recent increased availability of shale gas. Now, using a combination of surface science, microscopy, theory and nanoparticle studies, the ability of coke-resistant Pt/Cu single-atom alloys to efficiently activate C–H bonds in alkanes has been demonstrated under realistic catalytic conditions.

When water binds to solid surfaces it forms a large variety of structures, which leads to behaviour relevant to many technological processes and phenomena such as lubrication, heterogeneous catalysis and electrochemistry. This Review discusses current understanding of the interface between water and flat metal surfaces at the atomic and molecular levels, as well as open questions in this field.

A quasi-liquid layer on the surface of ice makes it slippery even below the bulk melting temperature. The nature of this premelted layer has long been debated, and this Review gathers experimental and theoretical data and discusses opinions and evidence on premelting at ice surfaces.

The PLUMED consortium unifies developers and contributors to PLUMED, an open-source library for enhanced-sampling, free-energy calculations and the analysis of molecular dynamics simulations. Here, we outline our efforts to promote transparency and reproducibility by disseminating protocols for enhanced-sampling molecular simulations.