Are There Computational Methods to Study Quantum Effects in Catalysis?
Yes, several computational methods are used to study quantum effects in catalysis. Density Functional Theory (DFT), Quantum Monte Carlo (QMC), and Molecular Dynamics (MD) simulations incorporating quantum mechanics are commonly employed to model and predict catalytic behavior at the atomic level. These methods help in understanding reaction mechanisms, energy barriers, and the role of quantum effects in catalytic processes.
