Research Interests and Vision
Our research is interdisciplinary at the intersection of computational physics and chemistry, materials science, and computer science. Our focus is to understand materials properties using atomistic, mainly in the framework of Density Functional Theory (DFT), and multiscale models and, by inverse engineering, to accelerate the discovery of novel, more efficient materials for a sustainable future. Our research vision is to automate and accelerate the design of novel materials by developing high-throughput and workflows methodologies based on multiscale models bridged by Artificial Intelligence tools. We often collaborate with experimental colleagues to elucidate physico-chemical properties at the atomic and multiscale levels.