Research activities focus on the integrated theoretical, machine-learning and experimental approaches for the development of functional atomic clusters, nanostructures and materials, as well as their synthesis and manufacturing processes. Specific systems include molecules, 2D structures, COFs/MOFs, metal alloys and ceramic nanostructures. Fundamental theories are coupled with ab initio, molecular dynamics, cellular automata and finite element multiscale simulations for materials discovery and process optimisation. Selected materials are harnessed by polymerisation, sol-gel, mechano-chemical / mechano-electro-rheological exfoliation, P/CVD/Atomic functionalization, co-precipitation, self-assembly and molecular architecturing. Components and devices are engineered for photo-/electro-/chemical- catalysis, green H2, CO2 capture / conversion, electrolysers / fuel cells, batteries (Li+, Na+, Metal-Air) and sensors. For further info, please see: https://zxguo.hku.hk/