{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,22]],"date-time":"2026-06-22T23:00:10Z","timestamp":1782169210888,"version":"3.54.5"},"reference-count":61,"publisher":"American Chemical Society (ACS)","issue":"5","license":[{"start":{"date-parts":[[2025,1,26]],"date-time":"2025-01-26T00:00:00Z","timestamp":1737849600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000138","name":"U.S. Department of Education","doi-asserted-by":"publisher","award":["P120A210047"],"award-info":[{"award-number":["P120A210047"]}],"id":[{"id":"10.13039\/100000138","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000138","name":"U.S. Department of Education","doi-asserted-by":"publisher","award":["P120A220052"],"award-info":[{"award-number":["P120A220052"]}],"id":[{"id":"10.13039\/100000138","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["EES-2205950"],"award-info":[{"award-number":["EES-2205950"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["EES-2300321"],"award-info":[{"award-number":["EES-2300321"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["HRD-2100971"],"award-info":[{"award-number":["HRD-2100971"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2025,2,6]]},"DOI":"10.1021\/acs.jpca.4c04639","type":"journal-article","created":{"date-parts":[[2025,1,26]],"date-time":"2025-01-26T14:50:37Z","timestamp":1737903037000},"page":"1195-1206","source":"Crossref","is-referenced-by-count":4,"title":["Spin\u2013Orbit Coupling and Admixture Coefficients in SA-CASSCF and MS-CASPT2, and Triplet Excitation Yield Simulated via Trajectory Surface Hopping and Calibrated SA-CASSCF in 1,2-Dioxetane Derivatives"],"prefix":"10.1021","volume":"129","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4817-4811","authenticated-orcid":true,"given":"Jian-Ge","family":"Zhou","sequence":"first","affiliation":[{"name":"Interdisciplinary Nanotoxicity Center, Department of Chemistry, Physics and Atmospheric Sciences","place":["Jackson, United States"]},{"name":"Jackson State University","place":["Jackson, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8371-0221","authenticated-orcid":true,"given":"Yinan","family":"Shu","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Supercomputing Institute","place":["Minneapolis, United States"]},{"name":"University of Minnesota","place":["Minneapolis, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2025,1,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00649"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1126\/science.aaq1067"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-30547-6"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.combustflame.2024.113407"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.add6266"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.atmosenv.2024.120375"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/ja00288a022"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP08154A"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b08000"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b10365"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.jphotochem.2020.112504"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.3c01053"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.5b03827"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-physchem-032210-103450"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-physchem-042018-052425"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/jp074063g"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1063\/1.4757762"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.2c02296"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00423"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1063\/5.0037684"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1063\/5.0168996"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c01173"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1063\/5.0068040"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP01271E"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c01048"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.3c00893"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.3c02899"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1063\/5.0153538"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.3c02333"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1039\/D3CP00312D"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00198"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.7b01668"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1039\/D0CP00811G"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.3c03578"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","unstructured":"Roos, B. O. The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations, Advances in Chemical Physics; Wiley, 1987; Vol. 69, pp 399\u2013445.","DOI":"10.1002\/9780470142943.ch7"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.3c03014"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00908"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00282"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/j100377a012"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1063\/5.0037878"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00060"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.444267"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.460447"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/jp031064+"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24891"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/1.3489004"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00525"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00988"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/ct1007394"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1370"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.159.98"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.9b03749"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.83"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1063\/1.3175799"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00182"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(98)00252-8"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ct500909a"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.3596699"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/ct500154k"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b01129"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1063\/1.3633329"}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.4c04639","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.4c04639","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,2,6]],"date-time":"2025-02-06T09:13:01Z","timestamp":1738833181000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpca.4c04639"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,1,26]]},"references-count":61,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2025,2,6]]}},"alternative-id":["10.1021\/acs.jpca.4c04639"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.4c04639","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,1,26]]}}}