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The use of computational methods to study reaction mechanisms in homogeneous catalysis is an extended practice. Increased computer power has allowed using accurate methods with large models closer to real systems. However, other challenges have appeared with the increased complexity of catalytic reactions and their better understanding. Among them is the need to include productive and detrimental off-cycle reactions, such as pre-catalyst activation and formation of byproducts, in predicting catalytic activity, selectivity, and robustness. This presentation described selected examples of the group on this topic.
Date of presentation: February, 23rd 2024. Helsinki, Finland.