About me

Zeolite crystal

I am a third year PhD student in computational chemistry, working at the interface between physics, chemistry and computer science. in the Coudert group at Chimie ParisTechPSL University.

My PhD topic is the intrusion of liquids in nanoporous materials; the coupling of such intrusion to mechanical properties and deformations; and how to simulate coupled intrusion-deformation using classical methods. I use simulation techniques ranging from ab initio dynamics to classical free energy methods and thermodynamic calculations to improve our understanding of the atomistic processes in theses systems.

I am particularly interested in devising, implementing and studying algorithms used to simulate complex chemical behavior of simple systems and emerging properties.