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Can the MaxFlux algorithm describe bifurcating paths?

AuthorsJiménez, Aurora; Crehuet, Ramón
KeywordsMaxFlux algorithm
Inflection points
Maximum curvature
Issue Date16-Jun-2007
CitationTheoretical Chemistry Accounts 118 (4): 769-775 (2007)
AbstractTemperature-dependent reaction paths have been calculated with theMaxFlux algorithm for a bifurcating region of the potential energy surface of the blocked alanine dipeptide. The resulting paths agree with an ensemble of trajectories generated with Transition Path sampling, which has also been used to determine product distributions. The Valley Ridge Inflection point has been shown to lie close to the point of maximum curvature of the MaxFlux paths.
Description7 pages, 6 figures.-- Printed version published in Oct 2007.
Publisher version (URL)http://dx.doi.org/10.1007/s00214-007-0290-x
Appears in Collections:(IQAC) Artículos
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