Research interest Relativistic Chemistry (~2001) Spin-orbit effects on atoms and molecules containing heavy elements Actinide and superheavy (or transactinide) element chemistry Relativistic effective core potentials (RECP) calculations Two-component method and code development: Geometry optimization and normal mode analysis Materials Computational Chemistry (2001~present) Battery electrolyte: Electron transfer, reductive decomposition, and desolvation Battery electrode: Lithiation mechanism and two-phase interface simulation Homogeneous catalyst: Transition-state optimization and reaction energy profile Heterogeneous catalyst: Water splitting (TMD and Perovskite) Organic Electroluminescence material: Electron transfer and UV-Vis spectrum Cluster Chemistry (2004~2012) Ligand-stabilized metal cluster chemistry: Structure, stability, electronic structure, bonding nature of metal-ligand, electron shell closing model, superatom concept, and reaction mechanism Metal cluster-fullerene chemistry: CV modeling, structure, stability, regioselectivity, electronic communication, and new-type M-C60 bonding mode