Automated Mechanism Discovery

This chapter presents recent progress in developing computational methods and applications of automated mechanism discovery in chemistry. Systematic determination of the reaction mechanisms has been a challenging topic in modern computational chemistry. For this purpose, various computational methods have been developed to find multiple reaction paths starting from a known local minimum (LM). Applying such techniques to various LMs one-after-another explores reaction path networks in a broad sense and rationalizes the mechanisms of the known, unknown, or unexpected reactions. Thus, automated mechanism discovery can guide experimental researchers to develop novel chemical reactions and materials.