Our group works at the interface of theoretical chemistry with physics, computer science, and applied mathematics. In particular, we are interested in approaches that can be disruptive to the field. We don't let traditional disciplinary boundaries stop us.
Membrane-scale models of photosynthesis
The mesoscience lab explores the structure-function relationships of photosynthetic membranes. Membrane organization is regulated in response to environmental perturbations, such as light or nutrient stress. The change in membrane organization causes changes to both the light and dark reactions of photosynthesis. We build computational tools to model the interaction between membrane organization and the chemical reactions supporting photosynthesis. We apply a broad range of computational tools to this problem - sometimes we are solving the quantum dynamics of light harvesting, other times we are simulating classical processes like molecular diffusion in the membrane environment. We always connect our work with brad range of experimental measurements from structural biology, spectroscopy, and physiology.
Mesoscale quantum dynamics
We are interested in studying mesoscale quantum dynamics which arises when long length-scale process is coupled to a microscopic degree of freedom with quantum behavior. Mesoscale quantum dynamics can arise due to multi-particle interactions or material heterogeneities. Simulating these dynamics is challenging due to the massive number of pigments involved. We both develop new computational tools to tackle mesoscale quantum simulations and develop models for specific materials of interest - often in collaboration with experimental groups from around the world.
We have recently developed a quantum dynamics algorithm that is formally exact and has size invariant scaling for large enough aggregates. We are excited to develop this tool further and apply it to a broad range of chemical and material systems which have resisted theoretical efforts to date.