- Density functional theory
- Development of new GGA, meta-GGA, and hybrid XC functionals
- Development of orbital-dependent optimized effective potential methods
- Time-dependent density functional theory
- Embedding techniques and multiscale simulations
- Frozen-density embedding
- Classical electrostatic embedding
- QM/MM techniques
- Application of electronic structure methods
- Coupled cluster, RPA, DFT, semiempirical methods
- Organic dyes for dye-sensitized solar cells
- Biochemical applications of organic fluorophores
- Metal clusters
- Quantum-classical molecular dynamics
- surface hopping nonadiabatic dynamics