Several computational methods are employed in this field, including:
Density Functional Theory (DFT): A quantum mechanical method used to investigate the electronic structure of molecules and materials. Molecular Dynamics (MD): Simulates the physical movements of atoms and molecules over time. Monte Carlo Simulations: Utilizes random sampling to solve problems that might be deterministic in principle. Machine Learning: Provides data-driven approaches to predict catalytic behaviors and design new catalysts.
