1. Theory on fundamental structures and dynamical interactions in materials systems. Design, search, and discover new materials at the molecular level.

2. Next generation clean energy technology; molecular theory of high efficient energy transform, storage, and transfer; microscopic mechanisms of Li-ion battery.

3. Quantum molecular dynamics in complex systems; quantum coherence and decoherence; chemical reaction dynamics and quantum control.

4. Electronically non-adiabatic dynamics; nuclear-electronic couplings; catalytic mechamisms; water splitting and solar energy.

5. Nonequilibrium statistical mechanics theory for condensed phase systems; many body problems; importance sampling; nonequilibrium relaxation.