There are several types of computational models used in catalysis:
Quantum Mechanics (QM) Models: These models are based on the principles of quantum mechanics and are used to describe the electronic structure of molecules and materials. Molecular Dynamics (MD) Simulations: These simulations track the movement of atoms and molecules over time, providing insights into the dynamics of catalytic processes. Density Functional Theory (DFT): A widely used quantum mechanical method for investigating the electronic structure of molecules and condensed matter systems. Kinetic Modelling: These models describe the rates of reactions and are used to predict the behavior of catalytic systems over time.
