What Techniques are Used in Computational Modelling?
Several techniques are employed in computational modelling of catalysis, including Density Functional Theory (DFT), Molecular Dynamics (MD), and Monte Carlo simulations. DFT is particularly popular for studying electronic properties and reaction pathways, while MD simulations are useful for understanding the dynamics of catalytic processes at finite temperatures. Monte Carlo methods are often employed to explore the statistical behavior of systems and to perform thermodynamic integration.
