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DC Field | Value | Language |
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dc.citation.number | 1 | - |
dc.citation.startPage | e26062 | - |
dc.citation.title | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | - |
dc.citation.volume | 120 | - |
dc.contributor.author | Wang, LiLing | - |
dc.contributor.author | Azizi, Alireza | - |
dc.contributor.author | Momen, Roya | - |
dc.contributor.author | Xu, Tianlv | - |
dc.contributor.author | Kirk, Steven R. | - |
dc.contributor.author | Filatov, Michael | - |
dc.contributor.author | Jenkins, Samantha | - |
dc.date.accessioned | 2023-12-21T18:11:01Z | - |
dc.date.available | 2023-12-21T18:11:01Z | - |
dc.date.created | 2019-11-22 | - |
dc.date.issued | 2020-01 | - |
dc.description.abstract | Next-generation quantum theory of atoms in molecules was applied to analyze, along an entire bond path, intramolecular interactions known to influence the photoisomerization dynamics of a light-driven rotary molecular motor. The 3D bond-path framework set B-0,B-1 constructed from the least and most preferred directions of electronic motion, provided new insights into the bonding leading to different S-1 state lifetimes including the first quantification of covalent character of a closed-shell intramolecular bond path. We undertook the first use of the stress tensor trajectory T-sigma(s) analysis on selected nonadiabatic molecular dynamics trajectories with the electron densities obtained using the ensemble density functional theory method. The stress tensor T-sigma(s) analysis was found to be well suited to follow the dynamics trajectories that included the S-0 and S-1 electronic states through the conical intersection and also provided to a new measure to assess the degree of purity of the axial bond rotation for the design of rotary molecular motors. | - |
dc.identifier.bibliographicCitation | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, v.120, no.1, pp.e26062 | - |
dc.identifier.doi | 10.1002/qua.26062 | - |
dc.identifier.issn | 0020-7608 | - |
dc.identifier.scopusid | 2-s2.0-85074837634 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/30448 | - |
dc.identifier.url | https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26062 | - |
dc.identifier.wosid | 000494502700001 | - |
dc.language | 영어 | - |
dc.publisher | WILEY | - |
dc.title | Next-generation quantum theory of atoms in molecules for the S-1/S-0 conical intersections in dynamics trajectories of a light-driven rotary molecular motor | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Mathematics, Interdisciplinary Applications; Quantum Science & Technology; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Mathematics; Physics | - |
dc.type.docType | Article; Early Access | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | light-driven molecular rotary motor | - |
dc.subject.keywordAuthor | next-generation QTAIM | - |
dc.subject.keywordAuthor | dynamics trajectories | - |
dc.subject.keywordAuthor | conical intersection | - |
dc.subject.keywordAuthor | stress tensor | - |
dc.subject.keywordPlus | GRAPHICAL PROCESSING UNITS | - |
dc.subject.keywordPlus | STRESS TENSOR | - |
dc.subject.keywordPlus | EXCITED-STATES | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | QTAIM | - |
dc.subject.keywordPlus | CHEMISTRY | - |
dc.subject.keywordPlus | TORSION | - |
dc.subject.keywordPlus | PHASES | - |
dc.subject.keywordPlus | FIELD | - |
dc.subject.keywordPlus | ICE | - |
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