Various computational methods are employed to tackle the challenges of catalysis, each with its own level of complexity:
Density Functional Theory (DFT): Widely used for electronic structure calculations, but can be computationally expensive for large systems. Molecular Dynamics (MD): Useful for simulating the motion of atoms and molecules over time, but requires significant computational power for long timescales. Quantum Mechanics/Molecular Mechanics (QM/MM): Combines quantum mechanical and classical approaches to balance accuracy and computational cost. Kinetic Monte Carlo (KMC): Simulates the time evolution of reaction networks, but can be limited by the need for detailed kinetic data.
