What are the Challenges in Quantum Chemistry Calculations for Catalysis?
Despite their advantages, quantum chemistry calculations face several challenges in the context of catalysis:
Computational Cost: High-level methods can be computationally expensive, especially for large systems. Accuracy: Ensuring the accuracy of calculations, particularly for transition states and reaction barriers, can be difficult. Complexity of Catalytic Systems: Realistic catalytic systems often involve complex surfaces and multiple reaction pathways, making the calculations more challenging.
