The department ‘Theoretical Electrochemistry and Data Science’ concentrates on generating synergies between the extensive experimental expertise at the IET-1 and cutting-edge methods of theoretical simulations and data processing. We specifically focus on atomistic studies of interface and surface structures as well as the processes in those challenging environments, which are critical for electrocatalytic and energy storage technologies. We use various methods of multiscale modelling, the latest machine learning, and simulation of spectroscopic techniques.