Publication:
Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment

Простая страница элемента
dc.contributor.authorDubinets, N. O.
dc.contributor.authorFreidzon, A. Y.
dc.contributor.authorBagaturyants, A. A.
dc.contributor.authorДубинец, Никита Олегович
dc.contributor.authorФрейдзон, Александра Яковлевна
dc.date.accessioned2024-11-25T14:54:46Z
dc.date.available2024-11-25T14:54:46Z
dc.date.issued2020
dc.description.abstract© 2019 Wiley Periodicals, Inc.Singlet and triplet spectra of phosphorescent organic light-emitting diode dopants such as bis(2-methyldibenzo[f,h]quinoxaline)(acetylacetonate)iridium(III) in inhomogeneous amorphous hosts are simulated by time-dependent density functional theory (TDDFT) using molecular dynamics and effective fragment potentials (EFPs). The EFPs of the host molecules N,N′-di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine and 4,4′-bis(N-carbazolyl)-1,1′-biphenyl are constructed from small fragments. The procedure for breaking large molecules into fragments and constructing an EFP is presented. It is demonstrated that polarizable inhomogeneous environment affects the position, intensity, and width of the spectral bands and, therefore, should be taken into account in accurate simulations of spectral bands.
dc.identifier.citationDubinets, N. O. Use of effective fragment potentials for simulation of excited states in an inhomogeneous environment / Dubinets, N.O., Freidzon, A.Y., Bagaturyants, A.A. // International Journal of Quantum Chemistry. - 2020. - 10.1002/qua.26071
dc.identifier.doi10.1002/qua.26071
dc.identifier.urihttps://www.doi.org/10.1002/qua.26071
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85074286089&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000527415400008
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/20042
dc.relation.ispartofInternational Journal of Quantum Chemistry
dc.titleUse of effective fragment potentials for simulation of excited states in an inhomogeneous environment
dc.typeArticle
dspace.entity.typePublication
relation.isAuthorOfPublication77bd2525-5ed5-4833-b1d9-a051a6cb2726
relation.isAuthorOfPublication05de5b18-263a-422f-b27e-994a5d845350
relation.isAuthorOfPublication.latestForDiscovery77bd2525-5ed5-4833-b1d9-a051a6cb2726
relation.isOrgUnitOfPublication06e1796d-4f55-4057-8d7e-bb2f3b5676f5
relation.isOrgUnitOfPublication.latestForDiscovery06e1796d-4f55-4057-8d7e-bb2f3b5676f5
Файлы
Коллекции
Публикации