Research Area Our motivation is to understand the atomistic and the electronic structure and dynamics in materials. We use theoretical tools and numerical simulation to gain insight and predict physical and chemical processes. Our studies are often stimulated by experimental observations and may involve direct collaboration with experimental groups.
Research Area Theoretical/computational studies of materials properties via first principles electronic structure and molecular dynamics simulations; understand and predict the properties and behavior of materials at a fundamental level, using computational tools based on first principles (or ab-initio) quantum mechanical methods; systems and properties of interest include bulk materials, surfaces and interfaces; nanostructures; electrochemical cells and dye sensitized solar cells
Research Area Electronic processes in organic molecular solids and conjugated polymers or molecules; seeking a unified, semi-quantitative description of spin, optical, charge-transfer and charge carrying excitations in the organic solid state, starting with the known ground-state structure; interested in new or puzzling observations for which an initial interpretation is needed