The process typically involves several steps: 1. Database Mining: Large databases containing information on known catalysts and their properties are mined for potential candidates. 2. Molecular Modeling: The molecular structure of the catalyst and the reactants are modeled using techniques like density functional theory (DFT). 3. Simulation and Analysis: Simulations are run to evaluate the interaction between the catalyst and reactants. Parameters such as activation energy, reaction pathways, and product formation are analyzed. 4. Ranking and Selection: Potential catalysts are ranked based on their predicted performance, and the best candidates are selected for further experimental validation.
