Research
Our research is in the field of computational electrochemistry and revolves around application of quantum-mechanical based computational methods to study advanced materials for sustainable energy and device applications. The key focus is on the development of fundamental understanding of atomic-scale mechanisms that govern (nano)materials properties, especially at electrochemical interfaces. To this end, we employ a variety of theoretical methods including density-functional-theory static and molecular dynamics simulations combined with enhanced free-energy sampling techniques, ab initio thermodynamics, electron transport calculations and machine learning.
