The National Science Foundation Office of Integrative Activities awarded a $325,000 Project Grant to the University of Louisville to support the development of computational approaches for simulating excited state processes relevant to metallo-photocatalysis. This award, made under the Integrative Activities program (CFDA 47.083), seeks to enhance the nation's STEM enterprise through critical infrastructure and broad participation in research.
Principal Investigator Lee M. Thompson will utilize the funding from April 1, 2022 to March 31, 2027 to pursue two main scientific goals. The first is developing algorithms to explore self-consistent field solution spaces and enumerate solutions to understand different correlation mechanisms in molecular systems. The second goal is designing and implementing models that optimize a different-orbitals-for-different-configurations wavefunction to account for interactions between correlation mechanisms at reduced computational cost. The resulting methods will be applied to study photo-induced electron transfer and excitation energy transfer rates in metallo-photocatalytic systems with the aim of advancing the design of new photoredox catalyst systems.
Generated 1/6/24, 10:46 PM