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. Machine learning for discovery of new energy materials and prediction of materials properties
2. First-principles design of next generation electrocatalysts: CO2 reduction, oxygen reduction, nitrogen reduction, oxygen evolution, and etc.
3. Battery materials design and understanding of underlying mechanisms
4. Water in low-dimensional materials and its transport for desalination applications
