We couple electronic structure methods (e.g., density functional theory - DFT or wave function methods) and molecular  dynamics (MD) simulations to understand the role that solvents play in chemical reactivity occurring in the bulk and at interfaces.  

Solvent Organization and Dynamics: DFT cluster calculations and MD simulations elucidate the role of solvent organization and dynamics upon bulk and solute properties and reactivity (e.g., catalysis).

Sorption Reactions at the Liquid:Surface Interface: Understanding the governing factors behind chemi- and physorption and the role of solvent organization upon deposition processes.

Transport Reactions Across Liquid:Liquid Interfaces: Complex mixtures are often separated using liquid:liquid extraction technologies. We investigate how solvent organization affects interfacial permeability and the fundamental forces behind successful extraction events.

Understanding Chemistry Through Graph Theory: Our group has developed a new approach for characterizing solvent organization based upon Graph Theory and network analysis algorithms commonly employed in computer science (e.g., the PageRank algorithm employed by the Google internet search engine).