What Are the Challenges in Applying Quantum Chemistry to Catalysis?
Despite its potential, several challenges exist:
Computational Cost: Accurate quantum mechanical simulations are computationally intensive, requiring significant resources, especially for large systems. Model Accuracy: Approximations made in quantum methods can sometimes lead to errors. Selecting the appropriate method and functional is crucial for reliable results. Dynamic Effects: Capturing the dynamic nature of catalytic processes requires advanced techniques like ab initio molecular dynamics, which are even more computationally demanding.
