To efficiently utilize solar power, the energies absorbed by molecules must be channeled somewhere else for energy storage or catalysis. Bimetallic complexes where some conjugate ligand connects the two metal centers are the simplest models for multi-metallic complexes occurring in natural photosynthesis systems. I study the charge and energy transfer processes in these systems using real-time and Ehrenfest dynamics methods to facilitate the better design of solar cells and photocatalysts. The other project of mine involves developing a highly accurate relativistic wavefunction method (exact two-component equation-of-motion coupled-cluster) to study K- and L-edge spectroscopy of small molecules.
Advisor: Xiaosong Li – Chemistry