Theory and Simulation of Non-Equilibrium Processes in Nanoscale, Molecular, and Condensed Phase Systems

Tools for modeling far-from equilibrium processes in nanoscale, molecular, and condense phase systems 

Approaches for modeling coupled dynamics of electrons, vibrations, spins, and photons at the atomistic level of detail and in the time-domain.

Machine learning techniques provide means to scale up quantum dynamics calculations and to find unexpected correlations in generated data.

Theoretical ideas about electronic properties of semiconductor nanocrystals form 1980s gave rise to the field of nanotechnology, culminating in the Nobel Prize in 2023.  

Metal Halide Perovskites are fascinating materials combining features of inorganic, organic and even liquid matter.

Nanoscale metallic structures exhibit a very interesting type of excitation, called plasmons, which start as large-scale coherent oscillations of many electrons and end up performing single electron chemical events on atomic scale.

Crystals composed of molecules combine well-defined local molecular properties with delocalized features of periodic systems, raising interesting questions about the extent of coherence and transport regimes.

The unique properties of layered materials stem from high anisotropy of interactions within and across layers, large surface area available for catalysis, and strong confinement of charges within layers.

Metal oxides, such as TiO2, SiO2 or Fe2O3, are inexpensive and robust materials that find many applications in chemistry and other fields. 

We collaborate with many scientists nationally and internationally, and contribute to a wide spectrum of modern scientific problems, broadening our knowledge and impact.

Our review, feature and perspective articles summarize past developments, point out new research directions, and provide introduction and leads to the research fields.