Ultrafast Functional Structural Dynamics in Solar Energy Conversion

Argonne and Northwestern University will collaborate on the project “Ultrafast Functional Structural Dynamics in Solar Energy” to meet the challenge of driving chemical reactions at the electronic and atomic levels. Northwestern will perform basic research including theoretical calculations and modeling as outlined in the proposal. This includes the development of DFT methods for describing excited state dynamics and time-resolved x-ray and UV/vis measurements in transition metal complexes and metal clusters. In addition, we will develop energy transfer theory for modeling the interaction of phonons in photoexcited gold and copper nanoparticles with vibrations in molecules located near the nanoparticles. The work will be performed with the assistance of a fractional postdoc and fractional graduate student, as outlined in the budget, using facilities available at Northwestern.