- Density Functional Theory (DFT): Provides insights into the electronic structure of materials, predicting their catalytic properties. - Molecular Dynamics (MD): Simulates the behavior of molecules over time, helping to understand the stability and dynamics of catalysts. - Machine Learning (ML): Uses algorithms and statistical models to predict catalyst performance based on existing data. - High-Performance Computing (HPC): Enables the processing of large datasets and complex simulations at high speeds.
