Shuxia Tao is a computational scientist active in DFT based multiscale computation in the intersection of the fields of chemistry, physics and materials science. Her past and current research activities include heterogeneous catalysis for energy conversion, solid state physics for hydrogen storage, and material science for photo detector, fusion energy and photovoltaics. With the tenure track grant funded by the Computational Sciences for Energy Research program(Shell/NWO/FOM) in 2016, her recently established group mainly focuses on computational research for novel photovoltaics, namely, nanostructures and hybrid perovskites.