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Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT

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dc.contributor.affiliation"Madrid Institute for Advanced Studies, Imdea Nanoscience, Ciudad Universitaria de Cantoblanco, C. Faraday 9, Madrid, 28049, Spain"," São Paulo State Department of Education, São Paulo, 03349-030, Brazil"," Department for Physical Chemistry, Faculty of Chemistry, University of Valencia, Av. Dr. Moliner 50, Valencia, Burjassot, 46100, Spain"," Institute of Molecular Science, University of Valencia, Paterna, 46980, Spain"en
dc.contributor.affiliation000000041762408X
dc.contributor.authorRoldao J.C.
dc.contributor.authorOliveira E.F.
dc.contributor.authorMilián-Medina B.
dc.contributor.authorGierschner, Johannes
dc.contributor.authorRoca-Sanjuán D.
dc.date.accessioned2022-09-07T14:19:39Z
dc.date.available2022-09-07T14:19:39Z
dc.date.issued2022
dc.identifier.doi10.1021/acs.jctc.2c00302en
dc.identifier.urihttp://hdl.handle.net/20.500.12614/3153
dc.journal.titleJournal of Chemical Theory and Computationen
dc.language.isoenen
dc.relation.projectIDTEMP"The work in Madrid and Valencia was supported by the Spanish Ministerio de Economía y Competitividad (MINECO-FEDER project CTQ2017-87054)"," the work in Madrid was further supported by the Severo Ochoa program for Centers of Excellence in R&D of the MINECO/MICINN (SEV-2016-0686, CEX2020-001039-S) and by the Campus of International Excellence (CEI) UAM+CSIC. D.R.-S. is grateful to the MICINN for a “Ramón y Cajal” grant (Ref RYC-2015-19234). Computational resources provided by the Centro de Cálculo Científico at Universidad Autónoma de Madrid (CCC-UAM) and by the Excited State Quantum Chemistry Group (QCEXVAL) cluster at Universitat de València are also acknowledged. The authors also thank Dr. Javier Cerezo (Madrid, Spain), Liangxuan Wang (Tübingen, Germany), and Javier Carmona-García (Valencia, Spain) for helpful discussions."
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.rights.accessRightsopen accessen
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/*
dc.titleAccurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFTen
dc.typeresearch articleen
dspace.entity.typePublication

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