I am working with computer simulations of molecular dynamics and electronic spectra
in complex systems based on ab initio MD simulation, density functional theory
and quantum chemistry.
A combination of methods is required for accurate studies of complex dynamical systems
and their electronic structure.
In my research, I work in close collaboration with experimental groups
employing x-ray, IR and NMR spectroscopies and time-resolved spectroscopies.
Ultra-fast time-resolved pump-probe experiments can be simulated
to follow the electronic structure in chemical reaction
on the time-scale of bond formation and bond breaking.
Hydrogen bonding in aqueous solution or on metal and metaloxide surfaces
are important for small chemical reactions occuring in
natural and industrial processes.