How Do Computational Modeling and Simulations Contribute?
Computational modeling and simulations are essential tools in modern catalysis research. Techniques such as density functional theory (DFT) and molecular dynamics (MD) simulations provide insights into the atomic-level mechanisms of catalytic processes. These methods can predict the behavior of catalysts under different conditions, aiding in the design of new catalysts and the optimization of existing ones. Automated computational workflows can rapidly screen large numbers of catalyst candidates, complementing experimental efforts.
