Theoretical, computational and digital chemistry

Research topics

Nuclear dynamics

Reactive Scattering · Potential Energy Surfaces · Reaction Dynamics and Kinetics · Astrochemistry

Electronic structure

Relativistic DFT · Chemical Bonding · Superheavy Elements · Coordination Chemistry

Stochastic modeling

Dynamics of Macromolecules in Solution · Molecular Flexibility · Calculation of NMR Observables

Computers and chemistry

Scientific Programming · High-Performance Computing · Virtual Reality · Artificial Intelligence