Computational Electrochemistry

The main goal of our research is to gain fundamental theoretical understanding of materials properties and how they manifest in a variety of energy and catalysis applications. We are especially interested in the mechanistic interplay between structure, stability and reactivity of electrochemical interfaces playing a central role in electrocatalysis and batteries. In our research activities, we employ a range of thermodynamic, quantum and statistical based computational approaches such as electronic-structure theory, ab initio molecular dynamics and free energy simulations. Our research group always welcomes fruitful collaborations with experimental labs.