Molecular modeling typically involves several steps:
1. Building the Model: Create a computational representation of the catalyst and reactants. 2. Simulation: Use computational techniques like Density Functional Theory (DFT) or Molecular Dynamics (MD) to simulate the behavior of the system. 3. Analysis: Analyze the results to understand reaction pathways, energy barriers, and the stability of intermediates. 4. Validation: Compare the computational results with experimental data to validate the model.
