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Capturing solar energy in chemical bonds and releasing it on demand is a promising route towards a sustainable energy future. So-called Molecular Solar Thermal (MOST) materials achieve exactly this: functional molecules based on molecular photoswitches absorb sunlight, twist into a…

Machine learning for faster discovery of ion-conducting materials Fast ion transport underpins key technologies such as batteries, fuel cells and sensors, but it is difficult to probe experimentally and expensive to model with conventional atomistic simulations. In this collaborative work…

The state-of-the-art method to predict the free energy of solids (a central thermodynamic quantity) is thermodynamic integration. Unfortunately, this approach has a failure mode for systems with local or global diffusive degrees of freedom: in harmonic-to-anharmonic thermodynamic integration (TI), the…

When many particles interact with each other, the problem of describing their trajectories is extremely difficult even with modern super-computers. But this is not a real problem: after all, we are more interested in what happens on large scales, relevant…

Hydrogen embrittlement weakens copper used in electronics and structures, but the exact cause is not fully understood. This study uses advanced computer simulations to track how hydrogen atoms enter copper, move through it, and interact with defects. It finds that…

When two ultra‑thin semiconductor sheets are stacked with a slight twist, they create a repeating “moiré” pattern similar to the ripples you see when two screens overlap. This pattern changes how the material absorbs light and creates special light‑responsive particles…

We developed and studied eight new dyes that absorb and emit light in the near-infrared region, which is invisible to the human eye but very useful in medical and imaging applications. By changing one key atom in the dye structure…

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…

This research reveals that ‘tuning’ friction of surfactant-containing solutions with electricity depends less on the lubricant’s soap-like molecules and more on the sodium ions surrounding them. In a steel-on-steel system, the lubricant molecules naturally form protective, log-shaped ‘rollers’ that keep…

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.…