Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/157795
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dc.contributor.authorSun, Keweien_US
dc.contributor.authorGelin, Maxim F.en_US
dc.contributor.authorZhao, Yangen_US
dc.date.accessioned2022-05-15T08:26:44Z-
dc.date.available2022-05-15T08:26:44Z-
dc.date.issued2022-
dc.identifier.citationSun, K., Gelin, M. F. & Zhao, Y. (2022). Accurate simulation of spectroscopic signatures of cavity-assisted, conical-intersection-controlled singlet fission processes. Journal of Physical Chemistry Letters, 13, 4280-4288. https://dx.doi.org/10.1021/acs.jpclett.2c00989en_US
dc.identifier.issn1948-7185en_US
dc.identifier.urihttps://hdl.handle.net/10356/157795-
dc.description.abstractA numerically accurate, fully quantum methodology has been developed for the simulation of the dynamics and nonlinear spectroscopic signals of cavity-assisted, conical-intersection-controlled singlet fission systems. The methodology is capable of handling several molecular systems strongly coupled to the photonic mode of the cavity and treats the intrinsic conical intersection and cavity-induced polaritonic conical intersections in a numerically exact manner. Contributions of higher-lying molecular electronic states are accounted for comprehensively. The intriguing process of cavity-modified fission dynamics, including all of its electronic, vibrational, and photonic degrees of freedom, together with its two-dimensional spectroscopic manifestation, is simulated for two rubrene dimers strongly coupled to the cavity mode.en_US
dc.description.sponsorshipMinistry of Education (MOE)en_US
dc.language.isoenen_US
dc.relation2018-T1-002-175en_US
dc.relation2020-T1-002-075en_US
dc.relationRG190/18en_US
dc.relationRG87/20en_US
dc.relation.ispartofJournal of Physical Chemistry Lettersen_US
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpclett.2c00989.en_US
dc.subjectScience::Chemistry::Physical chemistryen_US
dc.titleAccurate simulation of spectroscopic signatures of cavity-assisted, conical-intersection-controlled singlet fission processesen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science and Engineeringen_US
dc.identifier.doi10.1021/acs.jpclett.2c00989-
dc.description.versionSubmitted/Accepted versionen_US
dc.identifier.pmid35522971-
dc.identifier.volume13en_US
dc.identifier.spage4280en_US
dc.identifier.epage4288en_US
dc.subject.keywordsSinglet Fissionen_US
dc.subject.keywordsSpectroscopicen_US
dc.description.acknowledgementThe authors gratefully acknowledge the support of the Singapore Ministry of Education Academic Research Fund (Grants RG190/18 and RG87/20). K.S. thanks the Natural Science Foundation of Zhejiang Province (Grant LY18A040005) for partial support. M.F.G. acknowledges the support of Hangzhou Dianzi University through startup funding.en_US
item.grantfulltextembargo_20230513-
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