Publication:

Investigating XC-functionals towards describing experimentally relevant excited-state properties of NIR-BODIPY derivatives

Date

2025-JUN 24
Journal article
https://doi.org/10.1039/d5cp01830g
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cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.orcid0000-0001-7883-3393
cris.virtualsource.department3ffc340b-2f8a-4ed3-a3a3-ed33c97a0645
cris.virtualsource.orcid3ffc340b-2f8a-4ed3-a3a3-ed33c97a0645
dc.contributor.authorFraiponts, Mathias
dc.contributor.authorMaes, Wouter
dc.contributor.authorChampagne, Benoit
dc.contributor.imecauthorFraiponts, Mathias
dc.contributor.imecauthorMaes, Wouter
dc.contributor.orcidimecMaes, Wouter::0000-0001-7883-3393
dc.date.accessioned2025-07-27T03:57:18Z
dc.date.available2025-07-27T03:57:18Z
dc.date.issued2025-JUN 24
dc.description.wosFundingTextThis work has been realized through the support of the University of Namur and the Special Research Fund of Hasselt University (BOF20DOCNA01). W. Maes thanks the Research Foundation Flanders (FWO Vlaanderen) for financial support (projects G0D1521N and W000620N). B. Champagne thanks the Research Foundation Flanders (FWO Vlaanderen) for financial support (projects G0D1521N). The calculations were performed on the computers of the Consortium des Equipements de Calcul Intensif (CECI, https://www.ceci-hpc.be) and particularly those of the Technological Platform of High-Performance Computing, for which the authors gratefully acknowledge the financial support of the FNRS-FRFC, of the Walloon Region, and of the University of Namur (Conventions No. U.G006.15, U.G018.19, U.G011.22, RW1610468, RW/GEQ2016, RW1117545, and RW2110213).
dc.identifier.doi10.1039/d5cp01830g
dc.identifier.issn1463-9076
dc.identifier.pmidMEDLINE:40690199
dc.identifier.urihttps://imec-publications.be/handle/20.500.12860/45941
dc.publisherRoyal Society of Chemistry
dc.source.beginpage16407
dc.source.endpage16417
dc.source.journalPhysical Chemistry Chemical Physics
dc.source.numberofpages11
dc.subject.keywordsGENERALIZED-GRADIENT-APPROXIMATION
dc.subject.keywordsCHARGE-TRANSFER
dc.subject.keywordsPHOTODYNAMIC THERAPY
dc.subject.keywordsOPTICAL SIGNATURES
dc.subject.keywordsABSORPTION-SPECTRA
dc.subject.keywordsDENSITY
dc.subject.keywordsDYES
dc.subject.keywordsSPIN
dc.subject.keywordsENERGY
dc.subject.keywordsPHOTOSENSITIZERS
dc.title

Investigating XC-functionals towards describing experimentally relevant excited-state properties of NIR-BODIPY derivatives

dc.typeJournal article
dspace.entity.typePublication
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