What are the Challenges in Using Software for Catalysis?
Despite its advantages, there are several challenges: 1. Computational Cost: High-level quantum chemical calculations and extensive molecular dynamics simulations can be computationally expensive and time-consuming. 2. Accuracy: The accuracy of predictions depends on the quality of the models and the parameters used. Ensuring that these models accurately represent real-world systems is challenging. 3. Integration: Combining different types of software and methods into a cohesive workflow can be complex.
