Our research group uses quantum mechanics to look at the electronic properties and reactivities of molecules and molecular assemblies. We are interested in a detailed understanding of structure-function relationships in a wide range of subjects in chemistry, material science, and biochemistry. Below is a list of areas where we are now concentrating our research efforts. To fulfill these purposes we carry out molecular orbital calculations and band structure calculations at various levels of theory.
- Electronic and magnetic properties of molecules and solids
- Novel functions based on nanostructures and surfaces
- Biochemical reactions in metalloenzyme active sites
- Catalytic reactions mediated by transition metal complexes
- Structures and reactions of organosilicon compounds