Can the MaxFlux algorithm describe bifurcating paths?

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Título :	Can the MaxFlux algorithm describe bifurcating paths?
Autor :	Jiménez, Aurora; Crehuet, Ramón
Palabras clave :	MaxFlux algorithm Temperature-depedent Inflection points Maximum curvature
Fecha de publicación :	16-jun-2007
Editor:	Springer
Citación :	Theoretical Chemistry Accounts 118 (4): 769-775 (2007)
Resumen:	Temperature-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.
Descripción :	7 pages, 6 figures.-- Printed version published in Oct 2007.
Versión del editor:	http://dx.doi.org/10.1007/s00214-007-0290-x
URI :	http://hdl.handle.net/10261/9453
DOI:	10.1007/s00214-007-0290-x
ISSN:	1432-881X (Print) 1432-2234 (Online)
Aparece en las colecciones:	(IQAC) Artículos

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