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urn:hdl:2445/152911 Locating transition states on potential energy surfaces by the gentlest ascent dynamics Bofill i Villà, Josep M. Quapp, Wolfgang Caballero Puig, Marc Catàlisi Algorismes computacionals Química física Catalysis Computer algorithms Physical and theoretical chemistry 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. 2020-03-18T09:24:32Z 2020-03-18T09:24:32Z 2013-08-02 2020-03-18T09:24:32Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2013.07.074 Chemical Physics Letters, 2013, vol. 583, p. 203-208 https://doi.org/10.1016/j.cplett.2013.07.074 (c) Elsevier B.V., 2013 info:eu-repo/semantics/openAccess Elsevier B.V. Articles publicats en revistes (Química Inorgànica i Orgànica)