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

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