- Locate the most stable adsorption sites in materials such as zeolites
- Calculate the impacts of local geometries and/or defects on the catalyst’s mechanism of action
- Screen new catalysts based on their chemical structures via statistical and Machine Learning methods
- Assess the electronic and chemical properties of metal-ligand complexes
- Predict catalyst structure and properties for large systems such as nanoparticles (>500 atoms)
- Predict reaction energies, activation barriers, and kinetic rate constants
- Conduct simulations of chemical reactions taking place at crystal surfaces
- Predict concentrations of reactants and products under various reactor conditions and geometries