M. Sc. Noah Felis

Project

High pressure alters many fundamental properties of molecules. In chemistry, changes in the physicochemical and spectroscopic behavior of molecules, as well as in their reactivity, are of particular interest. In this project, quantum chemical methods are being developed to simulate these properties under high pressure; these methods will then be applied to individual molecules using various environmental models. In addition to reproducing experimental data, the goal is to complement experiments in order to obtain results that cannot be obtained experimentally.

Publications

1. N. Felis, W. Dononelli, “FALCON: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulations”, npj Comput. Mater. 2026, 12, 1.