With the unprecedented development of ever-fast growing computer technology, computational chemistry and materials science is currently at an exciting stage where one can make reliable predictions to discover new materials and catalysts and guide experiments. In our group, we develop and utilize molecular simulations technique to study complex molecular and materials systems, in particular to understand and design new energy and environmental materials. Some of the present research focus includes:

1. Battery Materials

2. Carbon Dioxide Capture & Utilization

3. Nanofluidics of Water & Desalination

4. Electrochemical Catalysts Design

5. Organometallic C-H Activation

6. Developing New Electronic Structure Methods