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Phys."],"abstract":"<jats:p>\n                    Insight into the energetics, mechanism and regioselectivity of AlBr\n                    <jats:sub>3<\/jats:sub>\n                    -catalysed electrophilic aromatic bromination of substituted benzenes was obtained using a combination of static DFT, enhanced umbrella sampling and conceptual reactivity analyses.\n                  <\/jats:p>","DOI":"10.1039\/d6cp01998f","type":"journal-article","created":{"date-parts":[[2026,8,25]],"date-time":"2026-08-25T16:43:27Z","timestamp":1787676207000},"page":"21151-21163","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["The catalysed electrophilic aromatic bromination of benzenes: insights from density functional theory and biased molecular dynamics simulations"],"prefix":"10.1039","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5296-857X","authenticated-orcid":false,"given":"Xavier","family":"Deraet","sequence":"first","affiliation":[{"name":"Department of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Elsene, Brussels, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3600-3660","authenticated-orcid":false,"given":"Eline","family":"Desmedt","sequence":"additional","affiliation":[{"name":"Department of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Elsene, Brussels, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9474-6644","authenticated-orcid":false,"given":"Massimo","family":"Bocus","sequence":"additional","affiliation":[{"name":"Center of Molecular Modeling, Ghent University, Technologiepark 46, 9052 Zwijnaarde, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2206-178X","authenticated-orcid":false,"given":"Veronique","family":"Van Speybroeck","sequence":"additional","affiliation":[{"name":"Center of Molecular Modeling, Ghent University, Technologiepark 46, 9052 Zwijnaarde, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4900-7513","authenticated-orcid":false,"given":"Frank","family":"De Proft","sequence":"additional","affiliation":[{"name":"Department of General Chemistry (ALGC), Vrije Universiteit Brussel (VUB), Pleinlaan 2, 1050 Elsene, Brussels, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6CP01998F\/cit1\/1","doi-asserted-by":"crossref","first-page":"4443","DOI":"10.1021\/acs.jmedchem.5b01409","volume":"59","author":"Brown","year":"2016","journal-title":"J. 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