Research Highlights

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 particle surface.  A detailed physics-based model that explicitly includes electrolyte inside and outside cracks is compared with a simpler model that assumes lithium leaves or… Read more: On the role of crack electrolyte wetting in the degradation and performance of battery active particles

Modern computer technology depends on nanoscale electronic devices. These devices rely on extremely thin layers of insulating materials which are in contact with metal or semiconducting electrodes. Many of these layers are amorphous, meaning their atoms are arranged in a disordered structure rather than the regular atomic patterns found in crystals.  We use advanced atomistic computer simulations to investigate how this atomic disorder influences the behaviour of amorphous alumina, a material widely used as an electrical insulator… Read more: Role of Intrinsic Electron Trapping in Negative Charging of Amorphous Alumina

This article reviews how scientists are designing organic semiconductor materials that can selectively recognize metal ions such as sodium and potassium. By incorporating crown ether “molecular receptors” into these materials, ion binding can trigger changes in colour, light emission, or electrical conductivity, opening new opportunities for chemical sensing, bioelectronics, and health-monitoring technologies. Authors: Blair G. Hirst, Leila Pooriakia, Kalidass Kollimalaian, Christian B. Nielsen DOI: https://doi.org/10.1002/cphc.70419

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 membranes when one side is warmer than the other, a situation relevant to natural heat production in cells and to thermal therapies for cancer. We… Read more: Phospholipid Saturation Modulates Cholesterol Partitioning and Heat Transport in Lipid Bilayers under Thermal Gradients

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 electron paramagnetic resonance (EPR, a magnetic spectroscopy technique) measurements with advanced multiscale calculations, we showed that the surrounding environment plays a decisive role in determining… Read more: A Magnetically Bistable Rigid Carbene─2,3-Benzofluorenylidene

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 high-energy “charged” metastable isomer, and later relax back, releasing the stored energy as heat on demand. Solid, crystalline MOST materials are especially attractive because they… Read more: Understanding the photochemistry of a crystalline push–pull norbornadiene photoswitch

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 between UCL and the Indian Institute of Science (IISc) Bengaluru, we use machine learning to overcome this bottleneck. Because high-quality data for ionic migration barriers… Read more: Leveraging transfer learning for accurate estimation of ionic migration barriers in solids

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 integrand becomes near-singular at the endpoint, making numerical evaluation difficult. Existing approaches either sample this endpoint behavior brute-force on a highly non-uniform grid (with results… Read more: Harmonic-to-anharmonic thermodynamic integration made simple using REG TI

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 to us and to most experimental situations. On large scales, we see new, collective behaviours, such as waves in the sea or the weather. These… Read more: Hydrodynamic noise in one dimension: projected Kubo formula and how it vanishes in integrable models

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 hydrogen gathers at weak spots such as grain boundaries and vacant atomic sites, where it moves easily and forms stable clusters. These clusters make it… Read more: H–Cu vacancy co-segregation and H diffusion in Cu grain boundaries

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 called moiré excitons, made of an electron and the “hole” it leaves behind. Scientists have known about these excitons since 2019, but it hasn’t been… Read more: Origin of Trapped Intralayer Wannier and Charge-Transfer Excitons in Moire Materials

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 – oxygen, sulphur, or selenium, we were able to fine-tune how the dyes behave. All of the dyes absorbed and emitted near-infrared light very strongly,… Read more: Structure–Property Relationships of Near-Infrared Cyanine Dyes: Chalcogen-Driven Singlet Oxygen Generation with High Fluorescence Efficiency