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The paper shows that cracks in lithium-ion battery cathode particles are not only damage features but also new electrochemical pathways: once electrolyte enters these cracks, lithium can move and react on internal crack surfaces rather than only on the outer…

How do cell membranes respond to heat? Cell membranes are not passive barriers; they are dynamic, organised structures whose composition can change in response to their environment.  In our study, we used molecular simulations to explore how cholesterol moves within…

This work reveals how an unusually rigid carbene can be trapped at ultralow temperature in two distinct electronic states, known as singlet and triplet, which differ in both their magnetic properties and chemical behaviour. By combining low-temperature ultraviolet-visible, infrared and…

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…

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…