Prof Guo’s research interest focuses on multiscale simulations and syntheses of materials and nanostructures for applications in clean energy and healthcare technologies, particularly in hydrogen storage, carbon capture, energy catalysis, biofuel cells and biointerfaces. Fundamental theories are coupled with ab initio, molecular dynamics, cellular automata and finite element simulations for materials discovery, while selected materials are synthesised and harnessed by mechanochemical, self-assembly, deposition and precipitation methods.