A schematic picture of chemical reactions including hidden pathways (IMAGE)
Caption
This schematic illustration shows how a chemical reaction can lead to different products from a single transition state. Conventional intrinsic reaction coordinate (IRC) calculations trace a pathway from transition state TS1 to Product 1. In contrast, the double-ended string method explores an alternative pathway (blue dashed line) connecting the same transition state to Product 2, which the conventional calculation overlooks. By examining the energy along such pathways, the researchers can determine whether alternative products are connected through downhill routes or routes involving small additional energy barriers. The team demonstrated the approach across 33 reaction systems.
Credit
Image adapted from K. Yamaki et al., J. Comput. Chem. 2026, DOI: 10.1002/jcc.70517. Used under CC BY-NC-ND.
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CC BY-NC-ND