Dr Jack Yang

I am a computational chemist interested in the structural-property relationships across a diverse range of materials, including organic crystals and inorganic perovskites. He is particularly interested in the electron-phonon interactions in these systems and looking at how their electronic, thermal, as well as catalytic properties are affected by their structures. In his research group, they aim to shift the paradigm of serendipity-driven research to an informed approach. By applying high-throughput simulations on supercomputers to screening through thousands of materials, they are able to find out candidates with desirable physical/chemical properties before going to make and test them in the labs. To further discover intriguing information behind results obtained from high-throughput simulations, we develop and apply new machine-learning methods to explore the structural-property relationships in complex materials.