How Do Computational Methods Impact Model Accuracy?
Computational methods such as Density Functional Theory (DFT), Molecular Dynamics (MD), and Quantum Mechanics/Molecular Mechanics (QM/MM) play a pivotal role in the development of accurate catalytic models. The choice of method depends on the level of detail required and the computational resources available. For example, DFT is often used for electronic structure calculations, while MD is useful for studying the dynamic behavior of catalytic systems.
