Research

The focus of our research is applying computer simulation techniques, such as DFT, MD simulation, PIC method, to investigate heterogeneous systems and processes at the atomic level.

Main research topics are:

• Electrode/electrolyte interface structure in relevance to electrochemical energy storage devices
• Heterogeneous electron transfer and ion intercalation
• Plasma separation of spent nuclear fuel
• Colloidal nanoparticles simulation (quantum dots, micelles)
• Defect chemistry in solids (surface segregation, diffusion)