Several computational methods are commonly employed in catalysis research:
Density Functional Theory (DFT): A quantum mechanical method used to investigate the electronic structure of molecules and materials. Molecular Dynamics (MD): A simulation method that studies the physical movements of atoms and molecules over time. Monte Carlo Simulations: A statistical method that relies on random sampling to make numerical estimations of complex systems. Machine Learning: Algorithms and statistical models that enable computers to improve performance on a task through experience, often used for data analysis and pattern recognition in catalysis. Kinetic Modeling: Mathematical modeling to describe the rates of chemical reactions and the dynamics of catalytic processes.
