We characterize the nature of “one-electron” in many-electron systems — atoms, molecules to materials — using ab initio theoretical approaches. This enables the understanding of photoelectron spectroscopies and electron-transfer processes that are fundamental gateways to redox reactions, catalysis and solar-energy capture. Our research involves developing first-principles based theoretical formalisms and high-performance algorithms for modern supercomputers. We closely collaborate with experimental groups to tackle current problems in charge-transfer processes.

We are looking for project students, JRFs and postdoctoral candidates. More details are available in the positions page.