Ab initio and classical simulation and modelling
- High-throughput computational screening of materials
- Ab initio modelling of nanostructures and two-dimensional crystals
- The electronic properties of (nano)crystalline materials
- Formation energy calculations using first-principles techniques
- Modeling of defects, impurities, short- and long-range order
- Reactive molecular dynamics on various systems
- Modeling of gas phase and plasma species interacting with surfaces
- Plasma effects on nanostructure growth / modification
- Calculations for reaction barriers