Computational Organometallic Catalysis: Where We Are, Where We Are Going

This essay gives my personal perspective of the current stage computational methods applied to modeling organometallic catalysis, as well new directions field is taking. The first part deals with what I consider state-of-the-art build up energy profiles, regarding both chemical and models. With a proper choice model methods, quantum mechanical calculations are nowadays able provide accurate profiles reactions in solution involving closed-shell species. However, most cases they still used “predict past”, providing after-the-fact explanations missing out full potential contemporary simulation techniques. Simulations mature enough be incorporated at design guide experimental exploration. taking, incorporating automated exploration combined extensive data analysis machine learning algorithms, approach holy grail catalyst discovering.