I am theoretical chemist who is broadly interested in how intermolecular interactions manifest in vibrational spectroscopy.
We are interested in understanding the interactions between the water cage and the entrapped molecules on the molecular length scale. Our research focuses on fundamental science questions about the energetics of these systems.
Central Research Questions:
- What is the extent to which clathrate hydrates behave like a host-guest systems?
- Quantitatively describe how the host (water) and the guest (greenhouse gases) interact with each other. Why does the rule of like-dissolves-like seem to not apply?
- How do the wave and particle natures of the guest molecule affect the properties of clathrate hydrates?
- How do the inter- and intramolecular motions appear in vibrational spectroscopy?
At Northwestern she used computational chemistry to study the electronic structure and light absorption of silver nanoclusters and organic molecules bound to the surface.
Her research group uses atomistic simulations to study clathrate hydrates, a crystalline phase of ice that encapsulates greenhouse gases like carbon dioxide and methane. She studies how guest molecules stabilize the cage structure of the clathrate hydrate, how quantum effects manifest in moderately large sized water clusters, and how the quantum nature of the vibrational wave function affects solvent structure. Computational approaches include molecular dynamics simulations, electronic structure calculations, and diffusion Monte Carlo simulations to study the intermolecular forces of these systems.
