We are interested in materials and processes that are relevant for energy applications and environmental remediation, e.g., metal oxides, photocatalysis and photovoltaics. We use and develop computational tools based on density functional theory (DFT), time dependent density functional theory (TD...
We are interested in materials and processes that are relevant for energy applications and environmental remediation, e.g., metal oxides, photocatalysis and photovoltaics. We use and develop computational tools based on density functional theory (DFT), time dependent density functional theory (TDDFT), and ab-initio molecular dynamics. Our main focus is on structure, electronic properties and reactivity, especially at surfaces and interfaces.