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A reliable and efficient computational method for finding transition states in chemical reactions

Researchers have developed a reliable and efficient computational method to find transition states in chemical reactions, reducing computational costs by 50-70%. The new method outperforms existing methods like Nudged Elastic Band (NEB), achieving high accuracy in identifying transition states in 98% of cases.

SourceNational Institutes of Natural Sciences·JournalJournal of Chemical Theory and Computation·TypeData/statistical analysis·DateMar 22, 2024