What Are the Challenges in Using Molecular Modeling Software?
Despite its advantages, molecular modeling in catalysis faces several challenges:
Computational Cost: High accuracy models, such as DFT, require significant computational resources. Accuracy: The accuracy of molecular modeling is dependent on the quality of the potential energy functions and approximations used. Complexity: Catalytic systems can be highly complex, involving multiple steps and intermediates, making modeling challenging. Validation: Computational results need to be validated against experimental data, which can be time-consuming.
