Focus: Theoretical modeling and simulation of nanomaterials' structure, behavior, and performance.
Key Activities:
- Molecular dynamics, density functional theory (DFT), Monte Carlo simulations
- Predictive modeling of energy-related properties (e.g., conductivity, ion transport)
- Design of nanostructures for targeted functionality
Research Group Leader: prof. Ing. Gražyna Simha Martynková, Ph.D.