Welcome to the Computational Chemistry Lab

We develop operando models in computational chemistry that close the gap between experiment and theory. We develop multi-level computational frameworks, from molecular dynamics to ab initio quantum chemistry, augmented by interpretable machine-learning strategies to extract mechanistic insight. We focus on predicting reactivity and selectivity in catalysis and complex molecular systems by integrating physics-based modeling with data-driven analysis. A central goal is the rational design of sustainable catalysts based on earth-abundant 3d transition-metal complexes, enabling both fundamental insight and the development of future computational tools for catalysis research.