Research interests

My research focuses on the theoretical and computational study of complex molecular systems, with the goal of understanding the links between microscopic structure, dynamics, and macroscopic properties. I use ab initio molecular dynamics simulations and machine learning methods to develop accurate, reactive interatomic potentials capable of describing fundamental physico-chemical processes such as bond formation and breaking, structural fluctuations, and nuclear quantum effects. By analysing atomic configurations and local fields, I aim to bridge atomistic descriptions and collective phenomena, contributing to a deeper understanding of the mechanisms that govern the behaviour of molecular matter.

Keywords: Ab initio molecular dynamics, Machine learning application to molecular system, Quantum Chemistry