The principal effort of our research program is the design of new functional materials (heterogeneous catalysts, artificial metalloenzymes, alloys, quantum materials, qubits), guided by insights into electronic structure and chemical bonding. Since we are interested in materials’ functions, we model materials and interfaces in a maximally realistic way, often playing with ensembles of many metastable states of the system emerging only in conditions of practical use. This is particularly prominent in heterogeneous catalysis on highly dynamic interfaces, where we introduced a new paradigm of ensembles of many states of the catalyst governing the show, resulting in a breakdown of quite a few rules of catalysis.
We develop the necessary multi-scale modelling methods, which combine quantum mechanics, statistical mechanics, sometimes empirical approaches, and are powered by algorithms of artificial intellegence and machine learning. Both applied and method-development efforts are prominent in the group, and we are a warm home for students of many different backgrounds, from chemistry and biochemistry, to physics, computer science, and applied mathematics. We collaborate with experimental laboratories in catalysis, surface science, spectroscopy, and molecular biology.