Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/159360
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DC Field | Value | Language |
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dc.contributor.author | Quapp, Wolfgang | - |
dc.contributor.author | Bofill i Villà, Josep M. | - |
dc.date.accessioned | 2020-05-08T11:18:35Z | - |
dc.date.available | 2020-11-14T06:10:23Z | - |
dc.date.issued | 2019-11-14 | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.uri | http://hdl.handle.net/2445/159360 | - |
dc.description.abstract | Recently, a work (Wolinski, K., J. Chem. Theory Comput. 2018, 14, 6306, 10.1021/acs.jctc.8b00885) was published in which the SEGO method (standard and enforced geometry optimization) was proposed to find new minimums on potential energy surfaces. We study this important method from a theoretical point of view. Up to now, the understanding of the proposer does not take into account the barrier breakdown point on a SEGO path being usually half of the path, which is searched for. However, a better understanding of the method allows us to follow along the reaction pathway from a minimum to a saddle point or vice versa. We discuss the well-known two-dimensional MB test surface where we calculate full SEGO pathways. If one has special SEGO curves at hand, one can also detect some weaknesses of the ansatz. | - |
dc.format.extent | 5 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jctc.9b00736 | - |
dc.relation.ispartof | Journal of Chemical Theory and Computation, 2019, vol. 16, num. 1, p. 811-815 | - |
dc.relation.uri | https://doi.org/10.1021/acs.jctc.9b00736 | - |
dc.rights | (c) American Chemical Society , 2019 | - |
dc.source | Articles publicats en revistes (Química Inorgànica i Orgànica) | - |
dc.subject.classification | Reaccions químiques | - |
dc.subject.classification | Polímers | - |
dc.subject.classification | Energia mecànica | - |
dc.subject.other | Chemical reactions | - |
dc.subject.other | Polymers | - |
dc.subject.other | Power (Mechanics) | - |
dc.title | Comment on 'Exploring potential energy surface with external forces' | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 699548 | - |
dc.date.updated | 2020-05-08T11:18:35Z | - |
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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699548.pdf | 1.63 MB | Adobe PDF | View/Open |
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