{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T14:04:40Z","timestamp":1790863480907,"version":"4.1.0"},"reference-count":52,"publisher":"Royal Society of Chemistry (RSC)","license":[{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"vor","delay-in-days":273,"URL":"http:\/\/creativecommons.org\/licenses\/by\/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\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/W524335\/1"],"award-info":[{"award-number":["EP\/W524335\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/X035859\/1"],"award-info":[{"award-number":["EP\/X035859\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Faraday Discuss."],"abstract":"<jats:p>\n                    We examine how different electronic-structure methods shape the topology of conical intersections and, in turn, the photochemical behaviour of\n                    <jats:italic>sym<\/jats:italic>\n                    -triphenylcyclopropene (Ph\n                    <jats:sub>3<\/jats:sub>\n                    C\n                    <jats:sub>3<\/jats:sub>\n                    H).\n                  <\/jats:p>","DOI":"10.1039\/d6fd00065g","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T13:32:56Z","timestamp":1790861576000},"update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Benchmarking electronic-structure methods for nonadiabatic dynamics in a propeller-shaped molecular rotor: insights into conical intersections"],"prefix":"10.1039","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-6824-8680","authenticated-orcid":false,"given":"Marcus","family":"Brady","sequence":"first","affiliation":[{"name":"Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ London, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8725-5350","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"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6FD00065G\/cit1\/1","doi-asserted-by":"crossref","first-page":"7026","DOI":"10.1021\/acs.chemrev.7b00577","volume":"118","author":"Crespo-Otero","year":"2018","journal-title":"Chem. Rev."},{"key":"D6FD00065G\/cit2\/1","doi-asserted-by":"crossref","first-page":"1395","DOI":"10.1021\/ct4011079","volume":"10","author":"Plasser","year":"2014","journal-title":"J. Chem. Theory Comput."},{"key":"D6FD00065G\/cit3\/1","volume-title":"Prediction Challenge: Cyclobutanone Photochemistry","author":"Mart\u00ednez","year":"2024","unstructured":"T.Mart\u00ednez ,  T.Wolf ,  P.Slav\u00ed\u010dek ,  G.Worth ,  M.Barbatti ,  B.Curchod ,  S.Bonella  and  D.Manolopoulos ,  Prediction Challenge: Cyclobutanone Photochemistry ,  2024 , Special Issue in  The Journal of Chemical Physics"},{"key":"D6FD00065G\/cit4\/1","doi-asserted-by":"crossref","first-page":"700","DOI":"10.1002\/asia.201801649","volume":"14","author":"Crespo-Otero","year":"2019","journal-title":"Chem. - Asian J."},{"key":"D6FD00065G\/cit5\/1","doi-asserted-by":"crossref","first-page":"907","DOI":"10.1002\/cptc.201900075","volume":"3","author":"Stojanovi\u0107","year":"2019","journal-title":"ChemPhotoChem"},{"key":"D6FD00065G\/cit6\/1","doi-asserted-by":"crossref","first-page":"17752","DOI":"10.1021\/acs.jpcc.0c04856","volume":"124","author":"Stojanovi\u0107","year":"2020","journal-title":"J. Phys. Chem. C"},{"key":"D6FD00065G\/cit7\/1","doi-asserted-by":"crossref","first-page":"522","DOI":"10.3390\/molecules27020522","volume":"27","author":"Stojanovi\u0107","year":"2022","journal-title":"Molecules"},{"key":"D6FD00065G\/cit8\/1","doi-asserted-by":"crossref","first-page":"17882","DOI":"10.1021\/jacs.7b08570","volume":"139","author":"Sturala","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"D6FD00065G\/cit9\/1","doi-asserted-by":"crossref","first-page":"1862","DOI":"10.1063\/1.461036","volume":"95","author":"Atchity","year":"1991","journal-title":"J. Chem. Phys."},{"key":"D6FD00065G\/cit10\/1","doi-asserted-by":"crossref","first-page":"3636","DOI":"10.1021\/acs.jctc.6b00384","volume":"12","author":"Galv\u00e1n","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"D6FD00065G\/cit11\/1","doi-asserted-by":"crossref","first-page":"1039","DOI":"10.1080\/00268970500417762","volume":"104","author":"Levine","year":"2006","journal-title":"Mol. Phys."},{"key":"D6FD00065G\/cit12\/1","doi-asserted-by":"crossref","first-page":"124108","DOI":"10.1063\/1.2978380","volume":"129","author":"Tapavicza","year":"2008","journal-title":"J. Chem. Phys."},{"key":"D6FD00065G\/cit13\/1","doi-asserted-by":"crossref","first-page":"5758","DOI":"10.1021\/acs.jctc.5b00022","volume":"11","author":"Tuna","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"D6FD00065G\/cit14\/1","doi-asserted-by":"crossref","first-page":"3074","DOI":"10.1021\/ct500154k","volume":"10","author":"Gozem","year":"2014","journal-title":"J. Chem. Theory Comput."},{"key":"D6FD00065G\/cit15\/1","doi-asserted-by":"crossref","first-page":"214115","DOI":"10.1063\/5.0176140","volume":"159","author":"Taylor","year":"2023","journal-title":"J. Chem. Phys."},{"key":"D6FD00065G\/cit16\/1","doi-asserted-by":"crossref","first-page":"104101","DOI":"10.1063\/1.5044202","volume":"149","author":"Lee","year":"2018","journal-title":"J. Chem. Phys."},{"key":"D6FD00065G\/cit17\/1","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2604.09230","volume-title":"arXiv","author":"Jano\u0161","year":"2026","unstructured":"J.Jano\u0161 ,  A. J.Orr-Ewing ,  B. F. E.Curchod  and  P.Slav\u00ed\u010dek ,  Limitations of MRSF-TDDFT for Applications in Photochemistry ,  arXiv ,  2026 , preprint, arXiv:2604.09230,  10.48550\/arXiv.2604.09230"},{"key":"D6FD00065G\/cit19\/1","doi-asserted-by":"crossref","first-page":"9464","DOI":"10.1021\/acs.jctc.4c01117","volume":"20","author":"Mironov","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"D6FD00065G\/cit20\/1","doi-asserted-by":"crossref","first-page":"8896","DOI":"10.1021\/acs.jpclett.3c02296","volume":"14","author":"Park","year":"2023","journal-title":"J. Phys. Chem. Lett."},{"key":"D6FD00065G\/cit21\/1","doi-asserted-by":"crossref","first-page":"184111","DOI":"10.1063\/1.5086895","volume":"150","author":"Lee","year":"2019","journal-title":"J. Chem. Phys."},{"key":"D6FD00065G\/cit22\/1","doi-asserted-by":"crossref","first-page":"2395","DOI":"10.1103\/PhysRevA.26.2395","volume":"26","author":"Schirmer","year":"1982","journal-title":"Phys. Rev. A: At., Mol., Opt. Phys."},{"key":"D6FD00065G\/cit23\/1","doi-asserted-by":"crossref","first-page":"2299","DOI":"10.1088\/0953-4075\/28\/12\/003","volume":"28","author":"Trofimov","year":"1995","journal-title":"J. Phys. B: At., Mol. Opt. Phys."},{"key":"D6FD00065G\/cit24\/1","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1016\/0009-2614(89)85118-8","volume":"162","author":"Ahlrichs","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"D6FD00065G\/cit25\/1","doi-asserted-by":"crossref","first-page":"5154","DOI":"10.1063\/1.1290013","volume":"113","author":"H\u00e4ttig","year":"2000","journal-title":"J. Chem. Phys."},{"key":"D6FD00065G\/cit26\/1","doi-asserted-by":"crossref","first-page":"6933","DOI":"10.1021\/acs.jctc.3c00182","volume":"19","author":"Li Manni","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"D6FD00065G\/cit27\/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":"D6FD00065G\/cit28\/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":"D6FD00065G\/cit29\/1","doi-asserted-by":"crossref","first-page":"7576","DOI":"10.1021\/acs.jctc.5c00539","volume":"21","author":"Ingham","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"D6FD00065G\/cit30\/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":"D6FD00065G\/cit31\/1","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1021\/jp0761618","volume":"112","author":"Levine","year":"2008","journal-title":"J. Phys. Chem. B"},{"key":"D6FD00065G\/cit32\/1","doi-asserted-by":"crossref","first-page":"234118","DOI":"10.1063\/5.0294052","volume":"163","author":"Brady","year":"2025","journal-title":"J. Chem. Phys."},{"key":"D6FD00065G\/cit33\/1","doi-asserted-by":"crossref","first-page":"4326","DOI":"10.1039\/C9CP06507E","volume":"22","author":"Casanova","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6FD00065G\/cit34\/1","doi-asserted-by":"crossref","first-page":"15728","DOI":"10.1039\/D6CP01330A","volume":"28","author":"Hartinger","year":"2026","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6FD00065G\/cit35\/1","doi-asserted-by":"crossref","first-page":"6851","DOI":"10.1021\/acs.jctc.2c00804","volume":"18","author":"Barbatti","year":"2022","journal-title":"J. Chem. Theory Comput."},{"key":"D6FD00065G\/cit36\/1","doi-asserted-by":"crossref","first-page":"134114","DOI":"10.1063\/1.2715585","volume":"126","author":"Granucci","year":"2007","journal-title":"J. Chem. Phys."},{"key":"D6FD00065G\/cit37\/1","doi-asserted-by":"crossref","first-page":"124","DOI":"10.1145\/321250.321261","volume":"12","author":"Butcher","year":"1965","journal-title":"J. ACM"},{"key":"D6FD00065G\/cit38\/1","doi-asserted-by":"crossref","first-page":"10474","DOI":"10.1021\/acs.jctc.5c01082","volume":"21","author":"Vogt","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"D6FD00065G\/cit39\/1","doi-asserted-by":"crossref","first-page":"22A514","DOI":"10.1063\/1.4738960","volume":"137","author":"Plasser","year":"2012","journal-title":"J. Chem. Phys."},{"key":"D6FD00065G\/cit40\/1","doi-asserted-by":"crossref","first-page":"2111","DOI":"10.1063\/1.480779","volume":"112","author":"Yarkony","year":"2000","journal-title":"J. Chem. Phys."},{"key":"D6FD00065G\/cit41\/1","doi-asserted-by":"crossref","first-page":"6277","DOI":"10.1021\/jp003731u","volume":"105","author":"Yarkony","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"D6FD00065G\/cit42\/1","doi-asserted-by":"crossref","first-page":"8258","DOI":"10.1021\/acs.jctc.3c00577","volume":"19","author":"Cu\u00e9llar-Zuquin","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"D6FD00065G\/cit43\/1","doi-asserted-by":"crossref","first-page":"2643","DOI":"10.1039\/D2CS00719C","volume":"52","author":"Boeije","year":"2023","journal-title":"Chem. Soc. Rev."},{"key":"D6FD00065G\/cit44\/1","doi-asserted-by":"crossref","first-page":"941","DOI":"10.1002\/cber.19711040333","volume":"104","author":"Schrader","year":"1971","journal-title":"Chem. Ber."},{"key":"D6FD00065G\/cit45\/1","doi-asserted-by":"crossref","first-page":"907","DOI":"10.1039\/c19670000907","author":"Battiste","year":"1967","journal-title":"Chem. Commun. (London)"},{"key":"D6FD00065G\/cit46\/1","doi-asserted-by":"crossref","first-page":"1239a","DOI":"10.1039\/C1968001239A","author":"Walker","year":"1968","journal-title":"Chem. Commun. (London)"},{"key":"D6FD00065G\/cit47\/1","doi-asserted-by":"crossref","first-page":"164103","DOI":"10.1063\/1.5090303","volume":"150","author":"Zhu","year":"2019","journal-title":"J. Chem. Phys."},{"key":"D6FD00065G\/cit48\/1","doi-asserted-by":"crossref","first-page":"20265","DOI":"10.1039\/D0CP03464A","volume":"22","author":"Farfan","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6FD00065G\/cit49\/1","doi-asserted-by":"crossref","first-page":"568","DOI":"10.1016\/S0009-2614(99)00770-8","volume":"310","author":"Nielsen","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"D6FD00065G\/cit50\/1","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1007\/978-3-642-74755-7_11","volume-title":"Second Quantized Approach to Quantum Chemistry","author":"Surj\u00e1n","year":"1989","unstructured":"P. R.Surj\u00e1n ,  The Brillouin Theorem ,  Second Quantized Approach to Quantum Chemistry ,  Springer Berlin Heidelberg ,  Berlin, Heidelberg ,  1989 ,  pp. 87\u201392"},{"key":"D6FD00065G\/cit51\/1","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv.15000818\/v1","volume-title":"ChemRxiv","author":"Oh","year":"2026","unstructured":"M.Oh ,  N.Kim ,  Y.Jung ,  C. H.Choi  and  S.Lee ,  ChemRxiv ,  2026 , preprint,  10.26434\/chemrxiv.15000818\/v1"},{"key":"D6FD00065G\/cit52\/1","doi-asserted-by":"crossref","first-page":"12945","DOI":"10.1039\/D1CP02185K","volume":"23","author":"Marsili","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6FD00065G\/cit53\/1","doi-asserted-by":"crossref","first-page":"144104","DOI":"10.1063\/5.0322020","volume":"164","author":"Derbali","year":"2026","journal-title":"J. Chem. Phys."}],"container-title":["Faraday Discussions"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/FD\/article-pdf\/doi\/10.1039\/D6FD00065G\/0\/D6FD00065G.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T13:33:02Z","timestamp":1790861582000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/FD\/article-lookup\/doi\/10.1039\/D6FD00065G"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":52,"URL":"https:\/\/doi.org\/10.1039\/d6fd00065g","relation":{},"ISSN":["1359-6640","1364-5498"],"issn-type":[{"value":"1359-6640","type":"print"},{"value":"1364-5498","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}