Molecular discovery for the future of energy and quantum technologies.

     Escalating global energy demands represent one of the key challenges of the 21st century. Despite massive technological advancements across computing, transportation, and medicine, our energy infrastructure is tethered to fossil fuels as an energy source and chemical feedstock. To design renewable alternatives, we need inexpensive, efficient, and resilient systems that can sustainably harvest this energy for practical applications. One promising solution is photon energy. It takes less than 1 hour for the sun to deliver enough energy to the Earth's surface to meet global energy demands for an entire year. Despite this, existing strategies in global energy harvesting fall short due to solar intermittency, low efficiency, and a weak energy infrastructure. We see single molecules as the smallest well-defined systems that can be used to bridge this research gap and contribute to a sustainable society.

     Our approach is at the interface of molecular engineering and chemical physics, allowing us to design and study new photoactive molecules from fundamentals to application. As chemists, we see molecular design as a tool that offers direct control over the structure-function properties that govern light-matter interactions. We will design new molecules that can efficiently absorb solar light to generate sustainable chemical feedstocks, selective manufacture valuable pharmaceuticals, and enable light-mediated approaches to encode and read-out information as polarized spin states. Students will gain experience in chromophore synthesis, methods development, mechanistic analysis, and theoretical modelling. From this research, we will establish the origins of this reactivity from the fundamental electronic structure and construct novel molecular photocatalysts and quantum bits with enhanced performance.

Representative Publications.

Sustainable Photocatalysis with Earth-Abundant Metal Complexes
Using long-lived charge transfer states for difficult electron transfer reactions.

Fajardo, J., Jr. ; Barth, A. T. et al. J. Am. Chem. Soc. 2021, 143, 19389–19398.
Barth, A. T. et al. Inorg. Chem. 2022, 61, 7251–7255.
Barth, A. T. et al. Acc. Chem. Res. 2023, 56, 1978–1989.

Mechanistic Studies of Light-Induced Bond Activation
Evaluating how bonds break in molecules via ligand-to-metal charge transfer.

Barth, A. T. et al. J. Phys. Chem. A 2024, 128, 7609–7619.
Arteta, S.; Deegbey, M; Durand, N.; Kibbe, R; Floß, J.; Barth, A. T. et al. ACS Catalysis, Accepted.

Probing the Nature and Dynamics of Excited States
Using experiment and theory to assign molecular excited states.

Sridhar, S.; Khansari, S.; O’Donnell, S.; Barth, A. T.; et al. J. Chem. Phys. 2024, 161, 114706.
Higdon, N. J.; Barth, A. T., et. al. J Phys Chem. 2020, 152, 204306.
Ngo, D. X.; Del Ciello, S. A.; Barth, A. T.; et al. Inorg. Chem. 2020, 59, 9594–9604.