2026-04-13T06:49:54Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1529112025-12-04T21:41:55Zcom_2072_1057col_2072_478917col_2072_478933

00925njm 22002777a 4500 dc Bofill i Villà, Josep M. author Quapp, Wolfgang author Caballero Puig, Marc author 2020-03-18T09:24:32Z 2020-03-18T09:24:32Z 2013-08-02 2020-03-18T09:24:32Z The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) has been derived which was previously proposed [W. E and X. Zhou, Nonlinearity 24, 1831 (2011)]. For this purpose we use diverse projection operators to a given initial direction. Using simple examples we explain the two possibilities of a GAD curve: it can directly find the transition state by a gentlest ascent, or it can go the roundabout way over a turning point and then find the transition state going downhill along its ridge. An outlook to generalised formulas for higher order saddle-points is added. Catàlisi Algorismes computacionals Química física Catalysis Computer algorithms Physical and theoretical chemistry Locating transition states on potential energy surfaces by the gentlest ascent dynamics