Application-driven automated ReaxFF force field parameterization

A Reactive Molecular Model for Aluminosilicate Chemistry to Study Zeolite Formation

Automatic generation of Chemical Models

BOF-ZAP professorship in molecular physics

Combining speed and accuracy in computational chemistry: Machine learning for short-range interactions augmented by physical models at long-range

Groundbreaking models for spectroscopy and charge transport in molecular dynamics simulations

Hydrated silicate ionic liquids for zeolite synthesis

Interacting Particle Networks: a new deep learning approach to molecular simulation of condensed phases.

Modeling long-range correlation energies in extended systems: Monopolar charge fluctuations

Molecular crystal structure prediction with computational multiscale methods

Reparameterization of ReaxFF force fields using sensitivity analysis and a novel global optimization approach (AutoCheMo)

Studying the Early Stage of Zeolite Synthesis using Molecular Simulations

3D-bioprinting of Ion Conducting Gelatin Hydrogels for Skeletal Muscle Tissue Engineering

Molecular Dynamics Modelling of Lubricants at Ultra-High Pressures with Force Fields derived Ab Initio

BOF-ZAP professorship in molecular physics

Force field development for host-guest interactions and framework dynamics of nanoporous materials