Professor Renee Frontiera

This group is broadly interested in determining how local environments affect chemical reaction dynamics. They perform spectroscopic measurements on highly reactive electronic excited states, and use computational modeling to assign excited state vibrational features. For projects using MSI, they are examining the role of nuclear motions in driving charge transfer and singlet fission reactions. These processes are fundamental to all photovoltaic devices, and by optimizing molecular structure the researchers aim to increase efficiency of charge generation, transport, and collection. Currently they are examining molecular species such as acenes and carotenoids in order to determine the mechanism of inter- and intramolecular singlet fission, as well as molecular crystals which undergo photoinduced charge transfer. Accurate excited state calculations, particularly vibrational frequency calculations, are necessary for unambiguous assignment of the experimental measurements, and thus interpretation of the mechanism. Ultimately, this work should lead to a set of molecular design principles for highly efficient organic photovoltaics. The researchers also examine the dynamics of molecules adsorbed to plasmonic nanomaterials, and use density functional theory (DFT) to add in their vibrational assignments.