I am an Ikerbasque Research Fellow at CIC nanoGUNE, San Sebastian, Spain.  I am leading a team of young researchers working on the development and application of molecular simulation methods rooted in machine learning, statistical mechanics, and quantum mechanics. By combining knowledge in these three fields, we can simulate complex processes starting from first principles (i.e., from a quantum-mechanical treatment of the electrons and, sometimes, the nuclei). We use molecular simulation as a computational microscope, shedding light on processes that not even state-of-the-art experimental techniques can access. Our simulations allow us to tackle a broad range of problems in materials science, chemistry, and related fields. In particular, we are currently interested in applications of these tools to understanding crystallization, a process of great relevance both in nature and in multiple industries.  On the other hand, the development of new simulation methods aims either at exploring uncharted territories using molecular simulation or at making routine calculations more realistic, efficient, and reliable. 

I am also a member of the PLUMED consortium, an initiative to promote the reproducibility of advanced sampling simulations.