Michal Bajdich

Associate Staff Scientist





The main goal of my research is to use the state-of-the-art computational methods in tandem with experiment to achieve understanding of the structure and the reaction mechanism of the most promising catalysts. The largest breakthrough is needed in the catalysis of the electrochemical water splitting and oxygen reduction, CO2 reduction, and ammonia synthesis where the Active, Stable, and Earth-abundant catalysts are yet to be discovered. My ab initio computational approach provides detailed understanding of these systems and in turn allows for atomistic tuning of the properties of interest. More recently, high-throughput screening based approaches have emerged as efficient tools for discovery of new materials.

Particular systems of interest are

  • Surfaces of transition-metal oxides
  • Nanoparticles and nanostrctures of metal-oxides, overlayers on metalic supports
  • molecular bonding on surfaces


  • Density Functional Theory (DFT) and its corrections: EXX, DFT+U
  • DFT with correlations: Random Phase Approximation and GW
  • CatApp database, highthroughput screening, data visualization, descriptors
  • Quantum Monte Carlo and quantum chemistry and DFT functional testing 
Theory PIs: