What is the Impact of Computational Chemistry on Catalysis?
Computational chemistry plays a crucial role in the field of catalysis by allowing researchers to model and simulate catalytic reactions at the molecular level. Techniques such as density functional theory (DFT) and molecular dynamics simulations provide detailed insights into reaction mechanisms, energy profiles, and the effects of different variables on catalytic performance. These simulations help in rational catalyst design and in understanding the fundamental principles governing catalytic activity.
