Our group analyzes complex chemical systems for which proper description requires an electronic structure-based approach. We consider excited state dynamics, intermolecular weak interactions, and reaction mechanisms. Complex processes that we study include electron transfer and transport and their coupling to vibrations or to other time dependent (TD) external forces. Other systems that we study include molecules with biological functionality. For example, we study proton transfer reactions and catalytic centers in enzymes.
Our current research focus aims to advance energy conversion applications. We study materials with potential to improve the conversion efficiency. We implement high-level models and derive new methodologies to study charge transfer in photovoltaic (PV) materials and electron transport in thermoelectric applications using molecular bridges in collaboration with experimentalists. We model the effects of electron-phonon and electron-photon coupling on electron transport through the interfaces. Along with our collaborators we extend electron transport treatments to models that are larger than the currently accessible systems. We pursue density functional theory based models to study energy and electron transport properties of molecular thin films and nanostructured interfaces using first-principles-based models. We pursue novel time-dependent density functional theory (TD-DFT) that are capable of reliably treating charge-transfer processes that underlie the photovoltaic activity.