Several computational methods are employed in catalysis, including:
Density Functional Theory (DFT): A quantum mechanical method used to investigate the electronic structure of molecules and materials. Molecular Dynamics (MD): A simulation technique that models the physical movements of atoms and molecules over time. Monte Carlo Simulations: A statistical method used to understand the behavior of systems with many interacting particles. Kinetic Monte Carlo (KMC): A method specifically used to simulate the time evolution of processes governed by reaction kinetics. Machine Learning (ML) and Artificial Intelligence (AI): Techniques used to predict catalytic behavior and design new catalysts by analyzing large datasets.
