Through the creative and innovative use of materials modeling techniques, our group studies materials critical to our energy infrastructure. Current research falls into the following categories:

Modeling Techniques

    • Density Functional Theory (DFT)
    • High-throughput DFT
    • Kinetic Monte Carlo (KMC)
    • PEGS
    • Machine Learning Data Mining
    • Crystal Structure Prediction


  • Crystal structure prediction
  • Phase stability
  • Order/disorder phenomena
  • Defect energetics
  • Interfaces and surfaces


  • Catalysis
  • Microstructure
  • Diffusion
  • Reaction machanisms