Matthias Rupp

Group leader

Matthias works on machine learning for molecules and materials, e.g., quantitative data-driven prediction of material properties and machine-learning interatomic potentials.

Jonathan Hadji-Minaglou

PhD student with an FNR AFR Fellowship

Jonathan works on tailoring donor-acceptor conjugated polymers for light harvesting via machine learning and advanced measurements.

In collaboration with Dr. Nicolas Boscher's Plasma and Vapor Deposition Processes (PLAVA) group at LIST.

Donor-acceptor conjugated polymers based on polycyclic aromatic compounds offer finely tunable electronic properties. They can be simultaneously synthesised and deposited using oxidative chemical vapour deposition, circumventing solubility and aggregation issues. However, sublimation kinetics are poorly understood and controlled. To address this challenge, we will integrate in-situ monitoring and ion-trap mass spectrometry with data-driven real-time predictive control via Bayesian optimisation and physics-informed Gaussian process regression. The resulting closed-loop synthesis platform will enable detailed and precise control of copolymer composition across the whole surface and depth of the created films.

Olivier Couture

PhD student in the FNR PRIDE doctoral school on Sustainable Polymer Composites (SusPoCo)

Olivier uses molecular dynamics simulations to study vitrimers, a novel class of recyclable polymers based on bond-exchange reactions.

In collaboration with Dr. Argyrios Karatrantos in the Intelligent Clean Energy Systems unit, Dr. Daniel F. Schmidt and Dr. Stephan Westermann in the Functional Polymeric and Particulate Materials unit at LIST.

Pol Gherardi

Co-supervised PhD student funded by the FNR CORE project on New MD-based Methodology for the Modelling of Mass Spectra (MDSPEC)

Pol studies ion-beam irradiation of polymers with molecular dynamics simulations.

In collaboration with Dr. Jean-Nicolas Audinot's Advanced Instrumentation for Nano-Analytics (AINA) group at LIST.

Matthias Rupp

Data-driven physics, chemistry, and materials science

People

Team