Comparison of trajectory based methods to find transition states
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, Geunjung | - |
dc.contributor.author | Jeong, Jinwoo | - |
dc.contributor.author | Yoon, Young-Gui | - |
dc.date.accessioned | 2022-01-11T05:42:54Z | - |
dc.date.available | 2022-01-11T05:42:54Z | - |
dc.date.issued | 2007-07 | - |
dc.identifier.issn | 0010-4655 | - |
dc.identifier.issn | 1879-2944 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/53281 | - |
dc.description.abstract | Several trajectory-based methods used to find transition states of a system involving potential energy surfaces, are analyzed. Transition states are in the basin boundaries composed of boundaries of basins of local minima (attractors) of a potential energy surface. Transition states are searched at the basin boundaries in the boundary search method, while in the homotopy method, homotopy trajectory end points automatically lead to transition states. The effectiveness of the boundary search method depends on the selection of a coordinate representation of the system, because geometric structures of basins and basin boundaries depend on this representation. Meanwhile, the homotopy method, which is less sensitive to coordinate representations, successfully finds transition states regardless of coordinate systems. | - |
dc.format.extent | 2 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title | Comparison of trajectory based methods to find transition states | - |
dc.type | Article | - |
dc.identifier.doi | 10.1016/j.cpc.2007.02.041 | - |
dc.identifier.bibliographicCitation | COMPUTER PHYSICS COMMUNICATIONS, v.177, no.1-2, pp 52 - 53 | - |
dc.description.isOpenAccess | N | - |
dc.identifier.wosid | 000248161700023 | - |
dc.identifier.scopusid | 2-s2.0-34250899101 | - |
dc.citation.endPage | 53 | - |
dc.citation.number | 1-2 | - |
dc.citation.startPage | 52 | - |
dc.citation.title | COMPUTER PHYSICS COMMUNICATIONS | - |
dc.citation.volume | 177 | - |
dc.type.docType | Article; Proceedings Paper | - |
dc.publisher.location | 네델란드 | - |
dc.relation.journalResearchArea | Computer Science | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Computer Science, Interdisciplinary Applications | - |
dc.relation.journalWebOfScienceCategory | Physics, Mathematical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
84, Heukseok-ro, Dongjak-gu, Seoul, Republic of Korea (06974)02-820-6194
COPYRIGHT 2019 Chung-Ang University All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.