{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,18]],"date-time":"2026-06-18T07:12:38Z","timestamp":1781766758454,"version":"3.54.5"},"reference-count":66,"publisher":"American Chemical Society (ACS)","issue":"26","license":[{"start":{"date-parts":[[2023,6,26]],"date-time":"2023-06-26T00:00:00Z","timestamp":1687737600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/T006943\/1"],"award-info":[{"award-number":["EP\/T006943\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014230","name":"Gaussian","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100014230","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. Lett."],"published-print":{"date-parts":[[2023,7,6]]},"DOI":"10.1021\/acs.jpclett.3c01187","type":"journal-article","created":{"date-parts":[[2023,6,26]],"date-time":"2023-06-26T21:05:08Z","timestamp":1687813508000},"page":"6127-6134","source":"Crossref","is-referenced-by-count":4,"title":["Coherent Mixing of Singlet and Triplet States in Acrolein and Ketene: A Computational Strategy for Simulating the Electron\u2013Nuclear Dynamics of Intersystem Crossing"],"prefix":"10.1021","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7843-5651","authenticated-orcid":true,"given":"Don","family":"Danilov","sequence":"first","affiliation":[{"name":"Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, 82 Wood Lane, W12 0BZ London, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1014-5225","authenticated-orcid":true,"given":"Andrew J","family":"Jenkins","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Washington, Seattle, Washington 98195, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michael J","family":"Bearpark","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, 82 Wood Lane, W12 0BZ London, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2044-4499","authenticated-orcid":true,"given":"Graham A","family":"Worth","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University College London, 20 Gordon St., WC1H 0AJ London, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0478-8301","authenticated-orcid":true,"given":"Michael A","family":"Robb","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, 82 Wood Lane, W12 0BZ London, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2023,6,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.1c02016"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1430"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1039\/9781788012669-00275"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1080\/01442359209353270"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.83"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1080\/0144235032000101743"},{"key":"ref7\/cit7","volume-title":"Modern Molecular Photochemistry of Organic Molecules","author":"Turro N. J.","year":"2010"},{"key":"ref8\/cit8","volume-title":"Electronic Aspects of Organic Photochemistry","author":"Michl J.","year":"1990"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-12-800256-8.00003-5"},{"key":"ref10\/cit10","volume-title":"Conical Intersections: Theory, Computation and Experiment","author":"Domcke W.","year":"2012"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/ar970113w"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","DOI":"10.1039\/9781788013642","volume-title":"Theoretical Chemistry for Electronic Excited States","author":"Robb M. A.","year":"2018"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1063\/1.1961341"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1039\/c1fd00055a"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-014-1505-6"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1063\/5.0093780"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-021-00485-3"},{"key":"ref18\/cit18","volume-title":"Physical Chemistry: A Molecular Approach","author":"McQuarrie D. A.","year":"1997"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/S0065-3276(08)60615-2"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1007\/BF01397326"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(92)80015-4"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1080\/00268979300102411"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21940"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/ja201559r"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/jp904727d"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1063\/1.4894849"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00011"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(98)00681-2"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2023.140396"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/9781119417774.ch15"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-016-1937-2"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.105.123002"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1140\/epjb\/s10051-021-00171-2"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00493"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ja00084a056"},{"key":"ref36\/cit36","volume-title":"Derivative MC-SCF and Its Applications to Photochemistry","author":"Yamamoto N.","year":"1996"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/jp312719a"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ja00492a019"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/jp071993r"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ja982334i"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1063\/1.1625363"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2009.03.008"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.4789793"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/jo026188h"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1063\/1.474890"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1351\/pac200779030293"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1063\/1.438959"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.physchem.53.082301.113146"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.87.108302"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-physchem-040215-112229"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1063\/1.1533783"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/ar00072a001"},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/B978-044451719-7\/50053-6","volume-title":"Theory and applications of computational chemistry","author":"Hratchian H. P.","year":"2005"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/jp953748q"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.4997378"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.455063"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(84)85513-X"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.449726"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1098\/rspa.1929.0101"},{"key":"ref60\/cit60","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J. Gaussian, Development Version Rev. J05, Gaussian: 2019."},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1063\/1.480037"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.4707737"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/jp803740a"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(99)00508-4"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1063\/1.5038428"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/jp076716z"}],"container-title":["The Journal of Physical Chemistry Letters"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpclett.3c01187","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpclett.3c01187","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,7,6]],"date-time":"2023-07-06T08:14:53Z","timestamp":1688631293000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpclett.3c01187"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,6,26]]},"references-count":66,"journal-issue":{"issue":"26","published-print":{"date-parts":[[2023,7,6]]}},"alternative-id":["10.1021\/acs.jpclett.3c01187"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpclett.3c01187","relation":{},"ISSN":["1948-7185","1948-7185"],"issn-type":[{"value":"1948-7185","type":"print"},{"value":"1948-7185","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,6,26]]}}}