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http://hdl.handle.net/2445/152911
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DC Field | Value | Language |
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dc.contributor.author | Bofill i Villà, Josep M. | - |
dc.contributor.author | Quapp, Wolfgang | - |
dc.contributor.author | Caballero Puig, Marc | - |
dc.date.accessioned | 2020-03-18T09:24:32Z | - |
dc.date.available | 2020-03-18T09:24:32Z | - |
dc.date.issued | 2013-08-02 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/2445/152911 | - |
dc.description.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. | - |
dc.format.extent | 6 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Elsevier B.V. | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2013.07.074 | - |
dc.relation.ispartof | Chemical Physics Letters, 2013, vol. 583, p. 203-208 | - |
dc.relation.uri | https://doi.org/10.1016/j.cplett.2013.07.074 | - |
dc.rights | (c) Elsevier B.V., 2013 | - |
dc.source | Articles publicats en revistes (Química Inorgànica i Orgànica) | - |
dc.subject.classification | Catàlisi | - |
dc.subject.classification | Algorismes computacionals | - |
dc.subject.classification | Química física | - |
dc.subject.other | Catalysis | - |
dc.subject.other | Computer algorithms | - |
dc.subject.other | Physical and theoretical chemistry | - |
dc.title | Locating transition states on potential energy surfaces by the gentlest ascent dynamics | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 643389 | - |
dc.date.updated | 2020-03-18T09:24:32Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
Files in This Item:
File | Description | Size | Format | |
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643389.pdf | 4.11 MB | Adobe PDF | View/Open |
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