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However, little has been reported on the impact on the deeper C1s core energy levels. In this work, we use first-principles calculations at the level of many body perturbation theory to compute the C1s binding energies of several aromatic systems. We report a C1s red shift in PAHs and acenes of increasing size, both in the gas phase and in the molecular crystal. C1s red shifts are also calculated for stacked benzene and naphthalene pairs at decreasing intermolecular distances. A C1s red shift is in addition found between oligomers of poly(p-hydroxystyrene) and polystyrene of increasing length, which we attribute to ring\u2013ring interactions between the side-chains. The predicted shifts are larger than common instrumental errors and could, therefore, be detected in XPS experiments.<\/jats:p>","DOI":"10.1063\/5.0206503","type":"journal-article","created":{"date-parts":[[2024,6,3]],"date-time":"2024-06-03T05:43:05Z","timestamp":1717393385000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":9,"title":["The C1s core levels of polycyclic aromatic hydrocarbons and styrenic polymers: A first-principles study"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6675-7829","authenticated-orcid":false,"given":"Laura","family":"Galleni","sequence":"first","affiliation":[{"name":"Department of Chemistry, KU Leuven 1 , Celestijnenlaan 200F, 3001 Leuven, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1777-8578","authenticated-orcid":false,"given":"Daniel","family":"Escudero","sequence":"additional","affiliation":[{"name":"Department of Chemistry, KU Leuven 1 , Celestijnenlaan 200F, 3001 Leuven, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2597-8534","authenticated-orcid":false,"given":"Geoffrey","family":"Pourtois","sequence":"additional","affiliation":[{"name":"IMEC 2 , Kapeldreef 75, 3001 Leuven, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0557-5260","authenticated-orcid":false,"given":"Michiel J.","family":"van Setten","sequence":"additional","affiliation":[{"name":"IMEC 2 , Kapeldreef 75, 3001 Leuven, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2024,6,3]]},"reference":[{"key":"2024060309394335200_c1","volume-title":"Photoelectron Spectroscopy","year":"2021"},{"key":"2024060309394335200_c2","doi-asserted-by":"publisher","first-page":"273","DOI":"10.1016\/j.surfrep.2013.03.001","article-title":"The interpretation of XPS spectra: Insights into materials properties","volume":"68","year":"2013","journal-title":"Surf. 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