Biasing a transition state search to locate multiple reaction pathways

Baron Peters, Wan Zhen Liang, Alexis T. Bell, Arup Chakraborty

Research output: Contribution to journalArticlepeer-review


A biased transition-state search is a powerful tool for locating multiple reaction pathways from a common reactant state. The method developed allows the successive location of transition states, with each successful search contributing to a cumulative bias potential for subsequent searches. Thus, the method is system-independent and can be applied to any psuedo-Newton-Raphson search algorithm.

Original languageEnglish (US)
Pages (from-to)9533-9541
Number of pages9
JournalJournal of Chemical Physics
Issue number21
StatePublished - Jun 1 2003
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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