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Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials but much less so for organic semiconductors (OSs). These materials present a challenge because the strong thermal fluctuations of electronic coupling between…

Caption: Electron collisions with molecular nitrogen: why the big spike at 2 eV? Electron–molecule collisions drive many natural phenomena and are playing an increasing role in modern technologies. Over recent years, studies of the collision processes have become increasingly driven…

The design of novel subnanometer cluster (SNC) catalysts with enhanced catalytic properties necessitates precise control over the clusters’ size, shape, and deposition onto surfaces. However, the inherent complexity of the adsorption process hinders a comprehensive understanding of the structure-reactivity relationships…

Electric fields are central to a myriad of natural and technological processes. In this paper, TYC researchers present a machine learning method that enables molecular dynamics simulations under finite electric fields at length and time scales previously unattainable with traditional…

In the quantum theory of solids, (non-interacting) electrons are described by (one-particle) wave-functions and their binding energies assume discrete (quantised) values. In the last few decades, it has been realized that there are particular settings in which these wave-functions and…

A New Way to Break Down Complex NetworksImagine a dynamical network of nodes that could be anything from a social network to conformational states of biological systems. The challenge is to divide this network into smaller, meaningful groups. Traditionally, this…

Nature’s Blueprint for a Sustainable Future: Unlocking the Power of Metalloporphyrins for CO₂Conversion Metalloporphyrins, nature’s remarkable molecular machines, are found in everything from the chlorophyll in plants that powers photosynthesis to the haemoglobin in our blood that carries oxygen. These…

When two layers of graphene are stacked and twisted at a precise angle of 1.1 degrees, they start to behave in unusual ways, like becoming insulators or even superconductors (which can conduct electricity without resistance). To understand why this happens,…

A new model is presented to predict hydrogen-assisted fatigue. The model combines a phase field description of fracture and fatigue, stress-assisted hydrogen diffusion, and a toughness degradation formulation with cyclic and hydrogen contributions. Hydrogen-assisted fatigue crack growth predictions exhibit an…

Accelerating defect modelling with Machine Learning. Point defects make or break materials’ functionality. They limit the performance of solar cells, control charging and degradation rates in batteries, increase reaction rates in catalysts and can be used as qubits for quantum…