How Can Computational Tools Aid in Schema Flexibility?
Computational tools play a crucial role in enhancing schema flexibility in catalysis. These tools can model complex catalytic systems, predict reaction outcomes, and optimize reaction conditions. Some key computational techniques include:
Density Functional Theory (DFT): Used to model the electronic structure of catalysts and predict their behavior. Molecular Dynamics (MD): Helps simulate the physical movements of atoms and molecules in a catalytic system. Machine Learning: Can analyze large datasets to identify patterns and predict optimal reaction conditions.
