{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T09:49:30Z","timestamp":1791366570693,"version":"4.3.1"},"reference-count":59,"publisher":"Royal Society of Chemistry (RSC)","license":[{"start":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T00:00:00Z","timestamp":1790035200000},"content-version":"vor","delay-in-days":264,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0\/"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/T022213\/1"],"award-info":[{"award-number":["EP\/T022213\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006132","name":"Office of Science","doi-asserted-by":"publisher","award":["DE-SC0022225"],"award-info":[{"award-number":["DE-SC0022225"]}],"id":[{"id":"10.13039\/100006132","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>By combining different static and dynamical quantum mechanical approaches we study two prototypical organic chromophores in solution, interpreting the effect of the aggregation on their photophysical properties.<\/jats:p>","DOI":"10.1039\/d6cp02609e","type":"journal-article","created":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T08:23:14Z","timestamp":1790065394000},"update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Exploring the photophysics of dibenzo[\n                    <i>g<\/i>\n                    ,\n                    <i>p<\/i>\n                    ]chrysene and tetraphenylethene in solution by static and dynamical quantum mechanical calculations"],"prefix":"10.1039","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8017-3806","authenticated-orcid":false,"given":"Mohammad","family":"Aarabi","sequence":"first","affiliation":[{"name":"Dipartimento di Chimica Industriale \u201cToso Montanari\u201d, Universit\u00e1 di Bologna \u2013 Alma Mater Studiorum, Via Piero Gobetti 85, 40129 Bologna, Italy"},{"name":"Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organo Metallici (ICCOM-CNR), I-56124 Pisa, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michael","family":"Ingham","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ London, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1094-3921","authenticated-orcid":false,"given":"Samuele","family":"Giannini","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Industrial Chemistry, University of Pisa, Via Giuseppe Moruzzi, 56124 Pisa, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6015-3135","authenticated-orcid":false,"given":"Shaul","family":"Mukamel","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Department of Physics and Astronomy, University of California, Irvine, California 92697, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0796-289X","authenticated-orcid":false,"given":"Marco","family":"Garavelli","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica Industriale \u201cToso Montanari\u201d, Universit\u00e1 di Bologna \u2013 Alma Mater Studiorum, Via Piero Gobetti 85, 40129 Bologna, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8725-5350","authenticated-orcid":false,"given":"Rachel","family":"Crespo-Otero","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ London, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4402-2685","authenticated-orcid":false,"given":"Fabrizio","family":"Santoro","sequence":"additional","affiliation":[{"name":"Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organo Metallici (ICCOM-CNR), I-56124 Pisa, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1004-195X","authenticated-orcid":false,"given":"Roberto","family":"Improta","sequence":"additional","affiliation":[{"name":"Istituto di Biostrutture e Bioimmagini-CNR (IBB-CNR), Via De Amicis 95, I-80145 Napoli, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6CP02609E\/cit1\/1","doi-asserted-by":"crossref","first-page":"547","DOI":"10.1146\/annurev-physchem-102822-100945","volume":"74","author":"Hern\u00e1ndez","year":"2023","journal-title":"Annu. Rev. Phys. Chem."},{"key":"D6CP02609E\/cit2\/1","doi-asserted-by":"crossref","first-page":"7069","DOI":"10.1021\/acs.chemrev.7b00581","volume":"118","author":"Hestand","year":"2018","journal-title":"Chem. Rev."},{"key":"D6CP02609E\/cit3\/1","doi-asserted-by":"crossref","first-page":"9361","DOI":"10.1021\/acs.chemrev.9b00135","volume":"119","author":"Segatta","year":"2019","journal-title":"Chem. Rev."},{"key":"D6CP02609E\/cit4\/1","doi-asserted-by":"crossref","first-page":"3540","DOI":"10.1021\/acs.chemrev.5b00444","volume":"116","author":"Improta","year":"2016","journal-title":"Chem. Rev."},{"key":"D6CP02609E\/cit5\/1","doi-asserted-by":"crossref","first-page":"308","DOI":"10.1016\/j.mattod.2024.09.009","volume":"80","author":"Giannini","year":"2024","journal-title":"Mater. Today"},{"key":"D6CP02609E\/cit6\/1","doi-asserted-by":"crossref","first-page":"1740","DOI":"10.1039\/b105159h","author":"Luo","year":"2001","journal-title":"Chem. Commun."},{"key":"D6CP02609E\/cit7\/1","doi-asserted-by":"crossref","first-page":"700","DOI":"10.1002\/asia.201801649","volume":"14","author":"Crespo-Otero","year":"2019","journal-title":"Chem. \u2013 Asian J."},{"key":"D6CP02609E\/cit8\/1","doi-asserted-by":"crossref","first-page":"11718","DOI":"10.1021\/acs.chemrev.5b00263","volume":"115","author":"Mei","year":"2015","journal-title":"Chem. Rev."},{"key":"D6CP02609E\/cit9\/1","doi-asserted-by":"crossref","first-page":"4332","DOI":"10.1039\/b904665h","author":"Hong","year":"2009","journal-title":"Chem. Commun."},{"key":"D6CP02609E\/cit10\/1","doi-asserted-by":"crossref","first-page":"5361","DOI":"10.1039\/c1cs15113d","volume":"40","author":"Hong","year":"2011","journal-title":"Chem. Soc. Rev."},{"key":"D6CP02609E\/cit11\/1","doi-asserted-by":"crossref","first-page":"522","DOI":"10.3390\/molecules27020522","volume":"27","author":"Stojanovi\u0107","year":"2022","journal-title":"Molecules"},{"key":"D6CP02609E\/cit12\/1","doi-asserted-by":"crossref","first-page":"907","DOI":"10.1002\/cptc.201900075","volume":"3","author":"Stojanovi\u0107","year":"2019","journal-title":"ChemPhotoChem"},{"key":"D6CP02609E\/cit13\/1","doi-asserted-by":"crossref","first-page":"5429","DOI":"10.1002\/adma.201401356","volume":"26","author":"Mei","year":"2014","journal-title":"Adv. Mater."},{"key":"D6CP02609E\/cit14\/1","doi-asserted-by":"crossref","first-page":"4662","DOI":"10.1039\/C8SC01170B","volume":"9","author":"Cai","year":"2018","journal-title":"Chem. Sci."},{"key":"D6CP02609E\/cit15\/1","doi-asserted-by":"crossref","first-page":"7901","DOI":"10.1021\/jacs.2c02381","volume":"144","author":"Liu","year":"2022","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP02609E\/cit16\/1","doi-asserted-by":"crossref","first-page":"1623","DOI":"10.1002\/asia.201402102","volume":"9","author":"Ueda","year":"2014","journal-title":"Chem. \u2013 Asian J."},{"key":"D6CP02609E\/cit17\/1","doi-asserted-by":"crossref","first-page":"3053","DOI":"10.1021\/ol801029x","volume":"10","author":"Chaudhuri","year":"2008","journal-title":"Org. Lett."},{"key":"D6CP02609E\/cit18\/1","doi-asserted-by":"crossref","first-page":"23726","DOI":"10.1039\/c2jm31949g","volume":"22","author":"Zhao","year":"2012","journal-title":"J. Mater. Chem."},{"key":"D6CP02609E\/cit19\/1","doi-asserted-by":"crossref","first-page":"2427","DOI":"10.1021\/acs.jctc.5c01934","volume":"22","author":"Ingham","year":"2026","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02609E\/cit20\/1","doi-asserted-by":"crossref","first-page":"2504","DOI":"10.1021\/acs.jctc.8b01180","volume":"15","author":"Rivera","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02609E\/cit21\/1","doi-asserted-by":"crossref","first-page":"1045","DOI":"10.1002\/jcc.26144","volume":"41","author":"Rivera","year":"2020","journal-title":"J. Comput. Chem."},{"key":"D6CP02609E\/cit23\/1","doi-asserted-by":"crossref","first-page":"4660","DOI":"10.1021\/acs.jctc.1c00416","volume":"17","author":"Green","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02609E\/cit24\/1","doi-asserted-by":"crossref","first-page":"e202400563","DOI":"10.1002\/cphc.202400563","volume":"25","author":"Hern\u00e1ndez-Rodr\u00edguez","year":"2024","journal-title":"Chem. Phys. Chem."},{"key":"D6CP02609E\/cit25\/1","doi-asserted-by":"crossref","first-page":"11606","DOI":"10.1039\/C5CP04546K","volume":"18","author":"Prlj","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02609E\/cit27\/1","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"Tomasi","year":"2005","journal-title":"Chem. Rev."},{"key":"D6CP02609E\/cit28\/1","doi-asserted-by":"crossref","first-page":"094107","DOI":"10.1063\/1.2173258","volume":"124","author":"Scalmani","year":"2006","journal-title":"J. Chem. Phys."},{"key":"D6CP02609E\/cit29\/1","doi-asserted-by":"crossref","first-page":"104513","DOI":"10.1063\/1.1867373","volume":"122","author":"Cammi","year":"2005","journal-title":"J. Chem. Phys."},{"key":"D6CP02609E\/cit30\/1","doi-asserted-by":"crossref","first-page":"054103","DOI":"10.1063\/1.2222364","volume":"125","author":"Improta","year":"2006","journal-title":"J. Chem. Phys."},{"key":"D6CP02609E\/cit31\/1","doi-asserted-by":"crossref","first-page":"074504","DOI":"10.1063\/1.2757168","volume":"127","author":"Improta","year":"2007","journal-title":"J. Chem. Phys."},{"key":"D6CP02609E\/cit32\/1","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1002\/anie.200602907","volume":"46","author":"Improta","year":"2007","journal-title":"Angew. Chem., Int. Ed."},{"key":"D6CP02609E\/cit33\/1","doi-asserted-by":"crossref","first-page":"14080","DOI":"10.1021\/jp7098569","volume":"111","author":"Improta","year":"2007","journal-title":"J. Phys. Chem. B"},{"key":"D6CP02609E\/cit34\/1","first-page":"59","volume-title":"Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation","author":"K\u00f6ppel","year":"1984","unstructured":"H.K\u00f6ppel ,  W.Domcke  and  L. S.Cederbaum ,  Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation ,  John Wiley & Sons, Ltd ,  1984 ,  pp. 59\u2013246"},{"key":"D6CP02609E\/cit35\/1","doi-asserted-by":"crossref","first-page":"5792","DOI":"10.1021\/acs.jctc.0c00455","volume":"16","author":"Yaghoubi Jouybari","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02609E\/cit36\/1","doi-asserted-by":"crossref","first-page":"107040","DOI":"10.1016\/j.cpc.2019.107040","volume":"248","author":"Worth","year":"2020","journal-title":"Comput. Phys. Commun."},{"key":"D6CP02609E\/cit37\/1","doi-asserted-by":"crossref","first-page":"3788","DOI":"10.1021\/jacs.5c20341","volume":"148","author":"Giannini","year":"2026","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP02609E\/cit38\/1","doi-asserted-by":"crossref","first-page":"9676","DOI":"10.1039\/D4SC00910J","volume":"15","author":"Mart\u00ednez-Fern\u00e1ndez","year":"2024","journal-title":"Chem. Sci."},{"key":"D6CP02609E\/cit39\/1","doi-asserted-by":"crossref","first-page":"2056","DOI":"10.1021\/acs.jpcc.8b10768","volume":"123","author":"P\u00e1pai","year":"2019","journal-title":"J. Phys. Chem. C"},{"key":"D6CP02609E\/cit40\/1","doi-asserted-by":"crossref","first-page":"e202201731","DOI":"10.1002\/chem.202201731","volume":"28","author":"Green","year":"2022","journal-title":"Chem. \u2013 Eur. J."},{"key":"D6CP02609E\/cit41\/1","doi-asserted-by":"crossref","first-page":"5938","DOI":"10.1021\/acs.jctc.3c00446","volume":"19","author":"Aarabi","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02609E\/cit42\/1","doi-asserted-by":"crossref","first-page":"13549","DOI":"10.1039\/c2cp41169e","volume":"14","author":"Ferrer","year":"2012","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02609E\/cit43\/1","doi-asserted-by":"crossref","first-page":"626","DOI":"10.1002\/jcc.27027","volume":"44","author":"Cerezo","year":"2023","journal-title":"J. Comput. Chem."},{"key":"D6CP02609E\/cit44\/1","author":"Santoro","unstructured":"F.Santoro  and  J.Cerezo ,  3, a code for vibronic calculations , Available at  https:\/\/www.iccom.cnr.it\/en\/fcclasses , 2022, last accessed on February 2023"},{"key":"D6CP02609E\/cit45\/1","doi-asserted-by":"crossref","first-page":"562","DOI":"10.1021\/j150551a012","volume":"61","author":"McRae","year":"1957","journal-title":"J. Phys. Chem."},{"key":"D6CP02609E\/cit46\/1","doi-asserted-by":"crossref","first-page":"11606","DOI":"10.1039\/C5CP04546K","volume":"18","author":"Prlj","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02609E\/cit47\/1","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1021\/acs.jpcc.7b11248","volume":"122","author":"Kokado","year":"2018","journal-title":"J. Phys. Chem. C"},{"key":"D6CP02609E\/cit48\/1","doi-asserted-by":"crossref","first-page":"4662","DOI":"10.1039\/C8SC01170B","volume":"9","author":"Cai","year":"2018","journal-title":"Chem. Sci."},{"key":"D6CP02609E\/cit49\/1","doi-asserted-by":"crossref","first-page":"7299","DOI":"10.1021\/acs.jctc.0c00936","volume":"16","author":"Uratani","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02609E\/cit50\/1","doi-asserted-by":"crossref","first-page":"18100","DOI":"10.1039\/D5CC04641F","volume":"61","author":"Gao","year":"2025","journal-title":"Chem. Commun."},{"key":"D6CP02609E\/cit51\/1","doi-asserted-by":"crossref","first-page":"084108","DOI":"10.1063\/1.5143076","volume":"152","author":"Plasser","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D6CP02609E\/cit52\/1","doi-asserted-by":"crossref","first-page":"11762","DOI":"10.1021\/jacs.6b05673","volume":"138","author":"Hestand","year":"2016","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP02609E\/cit53\/1","doi-asserted-by":"crossref","first-page":"e70013","DOI":"10.1002\/agt2.70013","volume":"6","author":"Shuai","year":"2025","journal-title":"Aggregate"},{"key":"D6CP02609E\/cit54\/1","doi-asserted-by":"crossref","first-page":"341","DOI":"10.1021\/acs.accounts.6b00576","volume":"50","author":"Hestand","year":"2017","journal-title":"Acc. Chem. Res."},{"key":"D6CP02609E\/cit55\/1","doi-asserted-by":"crossref","first-page":"8673","DOI":"10.1021\/acs.jpclett.5c01736","volume":"16","author":"Cerd\u00e1","year":"2025","journal-title":"J. Phys. Chem. Lett."},{"key":"D6CP02609E\/cit56\/1","doi-asserted-by":"crossref","first-page":"4900","DOI":"10.1038\/s41467-024-48871-4","volume":"15","author":"Jaiswal","year":"2024","journal-title":"Nat. Commun."},{"key":"D6CP02609E\/cit57\/1","doi-asserted-by":"crossref","first-page":"1096","DOI":"10.1002\/jcc.20248","volume":"26","author":"Benzi","year":"2005","journal-title":"J. Comput. Chem."},{"key":"D6CP02609E\/cit58\/1","doi-asserted-by":"crossref","first-page":"4449","DOI":"10.1021\/acs.jctc.1c00213","volume":"17","author":"Vilhena","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02609E\/cit59\/1","doi-asserted-by":"crossref","first-page":"3156","DOI":"10.1021\/acs.jctc.5c00010","volume":"21","author":"Giannini","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02609E\/cit60\/1","doi-asserted-by":"crossref","first-page":"1959","DOI":"10.1039\/D3QO00111C","volume":"10","author":"Mart\u00ednez","year":"2023","journal-title":"Org. Chem. Front."},{"key":"D6CP02609E\/cit61\/1","doi-asserted-by":"crossref","first-page":"23626","DOI":"10.1039\/D5NR02723C","volume":"17","author":"Cantina","year":"2025","journal-title":"Nanoscale"}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/CP\/article-pdf\/doi\/10.1039\/D6CP02609E\/0\/D6CP02609E.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"http:\/\/pubs.rsc.org\/CP\/article-pdf\/doi\/10.1039\/D6CP02609E\/0\/D6CP02609E.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T08:50:07Z","timestamp":1791363007000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/CP\/article-lookup\/doi\/10.1039\/D6CP02609E"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":59,"URL":"https:\/\/doi.org\/10.1039\/d6cp02609e","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}