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Title: Locating transition states on potential energy surfaces by the gentlest ascent dynamics
Author: Bofill i Villà, Josep M.
Quapp, Wolfgang
Caballero Puig, Marc
Keywords: Catàlisi
Algorismes computacionals
Química física
Computer algorithms
Physical and theoretical chemistry
Issue Date: 2-Aug-2013
Publisher: Elsevier B.V.
Abstract: 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.
Note: Versió postprint del document publicat a:
It is part of: Chemical Physics Letters, 2013, vol. 583, p. 203-208
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ISSN: 0009-2614
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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