Copper mobility in hydrothermal fluids is controlled by how Cu(I) binds, hydrates, and interacts with other ions as fluids evolve […]
We combined hydrothermal experiments, synchrotron microanalysis, and quantum chemical simulations to reveal how germanium (Ge) is incorporated into sphalerite in […]
We combined AIMD simulation and geochemical modelling to uncover how potassium interacts with gold in lode gold systems. The result […]
We combined atomistic simulation, in‑situ spectroscopy, and thermodynamic modelling to reveal how tungsten (W) actually moves in geological systems. The result is a clearer […]
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, […]
