About the group

Our group focuses on application of multiscale simulations to materials problems in energy applications. Applications we study in our group include understanding the underlying physics and chemistry of materials for sustainable energy such as batteries, fuel cells and catalysis.

We are able to gain accurate multiscale insights by combining traditional molecular-level simulation techniques such as density functional theory, molecular dynamics and Monte Carlo with state-of-the-art methods that are being developed by our group, such as

• Temperature programmed molecular dynamics, 

• Off-lattice kinetic Monte Carlo (KMC),

• On-the-fly KMC model construction using molecular dynamics based methods and

• Reverse Monte Carlo.

News

• To be updated.

Video

A brief description of the research in our group.