Biasing a transition state search to locate multiple reaction pathways

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

doi:10.1063/1.1569906

Biasing a transition state search to locate multiple reaction pathways

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

University of California at Berkeley

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

Abstract

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 language	English
Pages (from-to)	9533-9541
Number of pages	9
Journal	Journal of Chemical Physics
Volume	118
Issue number	21
DOIs	https://doi.org/10.1063/1.1569906
State	Published - 1 Jun 2003
Externally published	Yes

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10.1063/1.1569906

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Biasing a transition state search to locate multiple reaction pathways

Abstract

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