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This study combines experimental imaging and DFT simulations to investigate the formation and electronic properties of line defects in monolayer MoS₂. Using high-resolution electron ptychography with 4D-STEM, it was observed the formation of one-dimensional (1D) defect complexes, including sulphur vacancy…

Column-like (a) and plate-like (b) morphologies for ice Ih crystals. If the growth along the basal surface direction is faster than that along the prism1 surface direction, the crystal morphology would be column-like, while it would be plate-like if the…

This paper investigates the behaviour of Fe(II) in solution and at the aqueous interface of hematite. By employing traditional molecular dynamics methods, such as umbrella sampling, in conjunction with machine learning surrogate models, long simulations at near DFT-level accuracy reveal…

This paper presents a novel approach to understanding and exploiting solvatomorphism—the existence of multiple crystalline forms—within a unique class of materials called molybdenum(V)-based metal-organic polyhedra (MOPs).   Using density functional theory (DFT), we predicted the stability of various solvatomorphic forms. These…

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…

At school, we’re taught that there are three phases of matter: liquid, solid, and gas. But this is wrong, as many more phases are possible at low temperatures, where quantum mechanics can lead to a host of exotic effects like…

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…