RESEARCH
Our group focus on theoretical investigation and computational design on solid state materials
as well as small discrete systems. We have a broad interest in applying
first-principles studies to investigate the structural, electronic, and
luminescence properties of various periodic and molecular systems in general. We
apply computational chemistry to understand the catalytic chemical and
electrochemical reaction mechanisms with an aim to help modify, optimize, and
design new nano or energy materials, including fuel cells, CO2
recycling, and energy storage systems. We have also developed intimate
collaborations with experimental partners in an aim to achieve a more profound understanding from a microscopic
perspective. Overall, we seek to deduce a set of empirical rules or design
principles based on our extensive computational examinations that not only echo but also guide the multidisciplinary experimental chemistry.
