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There is a good agreement between the experimental and theoretical data, and the inclusion of the solvent both implicitly and explicitly further improves this agreement. For all experimentally measured absorption bands observed in the VUV spectra of EGCG in water, assignments to the calculated electronic transitions are provided. The calculations reveal that the spectrum of DPPG-EGCG has an intense peak around 150 nm, which is in accordance with experimental data, and it is assigned to an electron transfer transition from resorcinol\u2013pyrogallol groups to different smaller groups of the EGCG molecule. Finally, the increase in absorbance observed experimentally in the DPPG-EGCG spectrum can be associated with the interaction between the molecules.<\/jats:p>","DOI":"10.3390\/ijms26031084","type":"journal-article","created":{"date-parts":[[2025,1,27]],"date-time":"2025-01-27T03:54:27Z","timestamp":1737950067000},"page":"1084","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Electronic States of Epigallocatechin-3-Gallate in Water and in 1,2-dipalmitoyl-sn-glycero-3-phospho-(1\u2032-rac-glycerol) (Sodium Salt) Liposomes"],"prefix":"10.3390","volume":"26","author":[{"given":"Filipa","family":"Pires","sequence":"first","affiliation":[{"name":"Laboratory of Instrumentation, Biomedical Engineering and Radiation Physics (LIBPhys-UNL), Department of Physics, NOVA School of Science and Technology, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal"},{"name":"Instituto de Telecomunica\u00e7\u00f5es, Instituto Superior T\u00e9cnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0899-7282","authenticated-orcid":false,"given":"Demeter","family":"Tzeli","sequence":"additional","affiliation":[{"name":"Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 157 84 Athens, Greece"},{"name":"Theoretical & Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Ave., 116 35 Athens, Greece"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4081-6405","authenticated-orcid":false,"given":"Nykola C.","family":"Jones","sequence":"additional","affiliation":[{"name":"ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, 8000 Aarhus C, Denmark"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8018-5433","authenticated-orcid":false,"given":"S\u00f8ren V.","family":"Hoffmann","sequence":"additional","affiliation":[{"name":"ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, 8000 Aarhus C, Denmark"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4710-0693","authenticated-orcid":false,"given":"Maria","family":"Raposo","sequence":"additional","affiliation":[{"name":"Laboratory of Instrumentation, Biomedical Engineering and Radiation Physics (LIBPhys-UNL), Department of Physics, NOVA School of Science and Technology, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2025,1,27]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Chib, S., Dutta, B.J., Chalotra, R., Abubakar, M., Kumar, P., Singh, T.G., and Singh, R. 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