Computational Catalysis

Computational chemistry is a discipline of chemistry that involves computer simulations to aid in the resolution of chemical problems. It calculates the structures and properties of molecules and materials using theoretical chemistry methods merged into efficient computer systems. Computational chemistry's function in catalysis and reaction elucidation has become a staple in modern research. It has been around for at least 30 years in some form or another. It is feasible to determine the energetic profiles for each elementary step in a complicated reaction, as well as reaction rates, by calculating the structural properties of relevant species interacting with a catalyst, such as reactants, products, and intermediates.

• Chemoselective catalysis
• Homogenous catalysis
• Computational chemistry