Wednesday, January 31, 2024

TS-Tools: Rapid and Automated Localization of Transition States Based on a Textual Reaction SMILES Input

Thijs Stuyver (2024)
Highlighted by Jan Jensen

Figure 2 from the paper. (c) the author 2024 reproduced under the CC-BY-NC-ND licence

This paper caught my eye for several reasons. It's an open source implementation of Maeda's AFIR method, but modified for double-ended TS searches. The setup is completely automated and interfaced to  xTB so it is fast. It's applied to really challenging problems such as solvent assisted bimolecular reactions and uncovers some important shortcomings of the xTB method. 

This work is licensed under a Creative Commons Attribution 4.0 International License.

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