My research aims to bring forward the molecular understanding of complex processes using state-of-the-art simulation techniques. In addition to these applications, a large part of my research is devoted to the development of new innovative methodologies that can enhance the accuracy of present methods and expand accessible time- and system-scales of computer simulations. In particular, I focus on methods like RETIS (Replica Exchange Transition Interface Sampling) that allow the study of the unperturbed spontaneous dynamics of rare events orders of magnitude faster than Molecular Dynamics without invoking approximations. The dynamics of the events are either described at Ab Initio dynamics level or with classical force fields.  Recent applications are chemical reactions in solution (at Ab Initio level), coalescence (at classical mechanics level), and water auto-ionisation (at Ab Initio level). A new research line of the group focuses on the analysis of these type of simulations using Machine Learning. By doing so, we aim to identify what conditions trigger a reaction and how we could possibly steer these triggers.

More information can be found on my website and the website of the RETIS program that is being developed in the group.

Department of Chemistry - FINS