Areas of Research/Interest: Theoretical chemistry: ab initio molecular dynamic simulations and statistical mechanics

Research Description: Modern theoretical methods combined with advanced scientific computing have transformed our ability to perform modeling and simulation studies of key processes in chemistry, nanoscience, and biology that generate realistic results with full atomic resolution. The research efforts in my group are focused on advancing this emerging capability and applying it to chemically important problems. Currently, we are investigating how protons are transported through various hydrogen-bonded media with an eye toward understanding and designing materials for proton-exchange membranes in fuel cells. These studies employ the method of ab initio molecular dynamics, in which the finite-temperature dynamics of a system is generated via electronic structure calculations performed “on the fly”. Using this approach, we are also studying how organic molecules attach to semiconducting surfaces. Finally, we are developing new approaches for conformational sampling in complex systems such as biomolecules.