One of the main directions in our research group is to understand the energetic stability and optical properties of atomically precise nanoclusters. Our investigations include, but are not limited to, the role of single-atom doping and site selectivity, structure–property relationships across different cluster sizes and compositions, and the microscopic origin of stability trends through chemically intuitive bonding and energy analyses. These studies provide insight into how atomic-scale modifications control electronic structure and optical response in nanoclusters.
Another major research direction in our group is to understand quantum-mechanical effects in plasmon coupling at the nanoscale. While plasmonic interactions are often described using classical or semi-classical models, quantum effects become increasingly important as system sizes shrink and interparticle separations decrease. Our main focus is to investigate these phenomena using quantum-chemical approaches such as configuration interaction (CI/CIS) and time-dependent density functional theory (TDDFT), as well as selected approximate methods that enable access to larger and more complex nanostructures.
We also conduct collaborative research on excited-state charge-transfer phenomena in aromatic systems, with a particular emphasis on hybridized local and charge-transfer (HLCT) states. Using time-dependent density functional theory (TDDFT), we investigate how molecular structure and electronic coupling govern the balance between local excitation and charge transfer, and how these effects influence optical and photophysical properties.