We are expert in applying geochemical modelling in unravelling different geological processes Our highlights Calculate mineral stabilities, phase diagrams, activity […]
We apply a combination of open-source and licensed software, machine learning toolkits, and custom thermodynamic databases to support its integrated […]
We train machine-learned potentials on high-quality DFT data to achieve first-principles accuracy at molecular dynamics speeds. This enables broad exploration […]
We use ab initio molecular dynamics (AIMD) to uncover reaction mechanisms at mineral–water interfaces and in solution, incorporating explicit H₂O […]
We use quantum mechanical and ab initio molecular dynamics (QM/AIMD) models to predict infrared (IR), Raman, and X-ray absorption (XAS) […]
Predict and optimise reactions for fluids, minerals and at mineral–fluid interfaces. We apply quantum mechanical methods (DFT) to quantify speciation, […]
