Several computational methods are commonly used in theoretical catalysis:
1. Density Functional Theory (DFT): This quantum mechanical method is used to investigate the electronic structure of atoms, molecules, and solids. DFT helps in understanding the interaction between reactants and catalysts at the atomic level.
2. Molecular Dynamics (MD): This simulation method models the physical movements of atoms and molecules over time, offering insights into the dynamics of catalytic processes.
3. Monte Carlo Simulations: These are used to model the probability of different states in a system and can be particularly useful for studying the thermodynamics of catalytic reactions.
4. Kinetic Modeling: This involves the use of mathematical models to predict the rates of chemical reactions in catalytic systems.
