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Shiga, Motoyuki; Tuckerman, M. E.*
Journal of Physical Chemistry Letters (Internet), 9(21), p.6207 - 6214, 2018/11
Times Cited Count:4 Percentile:17.83(Chemistry, Physical)Predicting reaction pathways is one of the most important goals in theoretical and computational chemistry. In this paper, we propose a novel approach to search for free-energy landmarks, i.e., minima and the saddle points, of chemical reactions in an automated manner using a combination of steepest descent and gentlest ascent methods. As demonstrations, we present applications to the ring-opening reaction of benzocyclobutene and an SN2 reaction in aqueous solution.