What are the common computational methods used in catalysis research?
Several computational methods are commonly employed in catalysis research, including:
Quantum mechanics methods, such as DFT, which provide detailed information about the electronic structure of catalysts and intermediates. Molecular dynamics simulations, which offer insights into the dynamic behavior of molecules and catalysts over time. Monte Carlo simulations, which are used to model complex reaction networks and predict the thermodynamic properties of systems. Machine learning techniques, which can analyze large datasets to identify patterns and make predictions about catalyst performance.
