Accurate models are crucial for several reasons: - Optimizing Reaction Conditions: They help identify optimal conditions for catalytic reactions, reducing the need for extensive experimental trials. - Reducing Costs: Accurate predictions can save resources by minimizing experimental runs and material usage. - Accelerating Discovery: They speed up the discovery process of new catalysts by allowing virtual screening of potential candidates. - Understanding Mechanisms: Accurate models provide insights into the underlying mechanisms of catalytic processes, aiding in the rational design of more efficient catalysts.
