Chem. Sci., 2026, Accepted Manuscript DOI: 10.1039/D6SC02809H, Edge Article Manajit Das, Ajnabiul Hoque, Mayank Baranwal, Raghavan B. Sunoj The ability to predict the complete, step-by-step mechanism of chemical reactions from first principles remains a grand challenge in science. Importance of chemical reaction mechanisms (CRMs) pervades almost all domains...