The present research topics in the Laboratory cover multi-scaled computational studies from atom, molecule, nano-material to solid state with the emphasis on,

1. Electronic structure theory in molecular and super-molecular chemistry;

2. New computational method in density functional theory;

3. Structure-property relationship of novel functional materials;

4. Computational studies of transition-metal cluster compounds;

5. Computational inorganic biological chemistry and novel drug modeling;

6. Computational nano-material science;

7. Computational nonlinear optical material science;

8. Catalytic material simulations etc.