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Organic solar cells have been at the centre of research attention in recent decades due to their ease of processing and dramatic rise in efficiency. However, the exact mechanism by which these devices absorb sunlight and convert this energy into…

Automated ab initio calculations have emerged as a powerful tool for computational materials science. Automated workflows offer many benefits over traditional manual approaches, including reproducibility, scalability, and useability. This work presents atomate2, a library of over 100 computational materials science workflows.…

Magnetic fields drastically alter the electronic spectrum, producing a fractal structure known as the Hofstadter butterfly. Our paper demonstrates that this modification of the spectrum induces a phase transition from a Mott insulator to a metal. The image illustrates how the butterfly drives the motion of electrons, thereby transforming an insulator into a metal.

Many of nature’s most interesting physical, chemical, and biological processes exist on timescales beyond the reach of atomistic simulations. A common way for practitioners to still sample these processes in simulations is to identify a small set of coordinates that…

This study used reactive molecular dynamics (ReaxFF) and unsupervised clustering to analyse how aluminium and alumina crystallise from the melt. Aluminium atoms crystallise rapidly via a barrierless process, while alumina grows more slowly through a sequential mechanism: oxygen atoms incorporate…

The exceptional performance of ceria (CeO2) in catalysis and energy conversion is fundamentally governed by the presence of defects in the material, particularly oxygen vacancies. The formation of each oxygen vacancy (VO), which carries an effective +2 charge, is assumed…

Zeolites and silica polymorphs are central to numerous industrial and environmental applications, including catalysis, gas separation, and CO₂ capture. As such, accurate and efficient modelling tools are crucial for advancing the rational design and understanding of these materials. The MACE-MP…

Ice on Earth typically adopts a neatly arranged hexagonal crystalline structure. A range of amorphous ices—solids without long-range order—also exist. The oldest known form is called low-density amorphous (LDA) ice. LDA has traditionally been viewed as a “snapshot of liquid…

In this joint experimental and theoretical Density Functional Theory (DFT) study we demonstrate that coupling of graphene (GR) with a Ni metal substrate can reduce the chemical neutrality of GR and induce some reactivity, sufficient to achieve water dissociation at…

There is growing interest in mechanical micro-scale experiments, which can be combined with in-situ microscopy to gain new insight into the interplay between crack growth and microstructural phenomena (e.g., dislocation behaviour or the fracture resistance of a particular interface). However,…