Several computational techniques are employed in theoretical catalysis:
- Density Functional Theory (DFT): A quantum mechanical method used to investigate the electronic structure of molecules and materials. - Molecular Dynamics (MD) Simulations: These simulations provide insights into the time-dependent behavior of atoms and molecules in a system. - Kinetic Monte Carlo (KMC) Simulations: Used to model the time evolution of processes that occur on a surface. - Quantum Mechanics/Molecular Mechanics (QM/MM): A hybrid method that combines quantum mechanical and molecular mechanical models for better accuracy in complex systems.
