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 (US) |
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Pages (from-to) | 9533-9541 |
Number of pages | 9 |
Journal | Journal of Chemical Physics |
Volume | 118 |
Issue number | 21 |
DOIs | |
State | Published - Jun 1 2003 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry