The accuracy of simulation results in catalysis largely depends on the computational methods and models used. Quantum mechanical methods, such as Density Functional Theory (DFT), offer high accuracy but are computationally intensive. On the other hand, classical methods, like Molecular Dynamics (MD), are less accurate but allow for the simulation of larger systems and longer timescales. Hybrid approaches that combine these methods are increasingly popular as they strive to balance accuracy and computational feasibility.
