Advancements in computational chemistry provide powerful tools for predicting reaction rates:
Density Functional Theory (DFT): A quantum mechanical method used to investigate the electronic structure of molecules and predict reaction pathways. Molecular Dynamics (MD): Simulates the physical movements of atoms and molecules to predict how they interact over time. Kinetic Monte Carlo (KMC): A stochastic method that simulates the time evolution of a system based on probabilistic reaction events.
