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In addition to a detailed analysis of relativistic effects performed in this work, some quantum electrodynamical (QED) effects on those nuclear magnetic resonance shieldings and other small contributions are estimated. A strong dependence of \u03c3(Tl) on the bonding partner is found, together with a very weak dependence of QED effects with them. In order to explain the trends observed, the excitation patterns associated with relativistic ee (or paramagnetic-like) and pp (or diamagnetic-like) contributions to \u03c3 are analyzed. For this purpose, the electronic spin-free and spin-dependent contributions are separated within the two-component zeroth-order regular approximation, and the influence of spin\u2013orbit coupling on involved molecular orbitals is studied, which allows for a thorough understanding of the underlying mechanisms.<\/jats:p>","DOI":"10.1063\/5.0213653","type":"journal-article","created":{"date-parts":[[2024,8,12]],"date-time":"2024-08-12T10:02:55Z","timestamp":1723456975000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":2,"title":["Relativistic and quantum electrodynamics effects on NMR shielding tensors of Tl<i>X<\/i> (<i>X<\/i> = H, F, Cl, Br, I, At) molecules"],"prefix":"10.1063","volume":"161","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2928-2940","authenticated-orcid":false,"given":"Karol","family":"Kozio\u0142","sequence":"first","affiliation":[{"name":"Narodowe Centrum Bada\u0144 Jadrowych (NCBJ) 1 , Andrzeja So\u0142tana 7, 05-400 Otwock-\u015awierk, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3501-0957","authenticated-orcid":false,"given":"I. 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