Tao's Group
Theoretical chemistry and materials

Research

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.