{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T09:53:18Z","timestamp":1791366798204,"version":"4.3.1"},"reference-count":55,"publisher":"Royal Society of Chemistry (RSC)","license":[{"start":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T00:00:00Z","timestamp":1790640000000},"content-version":"vor","delay-in-days":271,"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\/X026973\/1"],"award-info":[{"award-number":["EP\/X026973\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>Direct-dynamics quantum simulations construct a potential-energy representation from electronic-structure data collected at selected nuclear geometries.<\/jats:p>","DOI":"10.1039\/d6cp02996e","type":"journal-article","created":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T15:22:54Z","timestamp":1790695374000},"update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Pre-seeding diabatic anchors for reproducible direct-dynamics quantum photodissociation: an 8-state full-dimensional DD-vMCG study of CH\n                    <sub>2<\/sub>\n                    OO"],"prefix":"10.1039","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-2332-6904","authenticated-orcid":false,"given":"Kevin","family":"Ma","sequence":"first","affiliation":[{"name":"Department of Chemistry, University College London, London WC1H 0AJ, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2044-4499","authenticated-orcid":false,"given":"Graham A.","family":"Worth","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University College London, London WC1H 0AJ, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6CP02996E\/cit1\/1","doi-asserted-by":"crossref","first-page":"985","DOI":"10.1103\/RevModPhys.68.985","volume":"68","author":"Yarkony","year":"1996","journal-title":"Rev. Mod. Phys."},{"key":"D6CP02996E\/cit2\/1","volume-title":"Conical Intersections: Electronic Structure, Dynamics & Spectroscopy","year":"2004","unstructured":"ed.  W. Domcke ,  D. R. Yarkony  and  H. K\u00f6ppel ,  Conical Intersections: Electronic Structure, Dynamics & Spectroscopy ,  World Scientific ,  2004"},{"key":"D6CP02996E\/cit3\/1","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1021\/ar040202q","volume":"39","author":"Mart\u00ednez","year":"2006","journal-title":"Acc. Chem. Res."},{"key":"D6CP02996E\/cit4\/1","doi-asserted-by":"crossref","first-page":"4157","DOI":"10.33011\/livecoms.7.1.4157","volume":"7","author":"Prlj","year":"2026","journal-title":"Living J. Comput. Mol. Sci."},{"key":"D6CP02996E\/cit5\/1","doi-asserted-by":"crossref","first-page":"8273","DOI":"10.1021\/acs.jctc.3c00908","volume":"19","author":"Jano\u0161","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP02996E\/cit6\/1","doi-asserted-by":"crossref","first-page":"e1731","DOI":"10.1002\/wcms.1731","volume":"14","author":"Faraji","year":"2024","journal-title":"WIREs Comput. Mol. Sci."},{"key":"D6CP02996E\/cit7\/1","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1002\/andp.19273892002","volume":"389","author":"Born","year":"1927","journal-title":"Ann. Phys."},{"key":"D6CP02996E\/cit8\/1","doi-asserted-by":"crossref","first-page":"2284","DOI":"10.1063\/1.437734","volume":"70","author":"Mead","year":"1979","journal-title":"J. Chem. Phys."},{"key":"D6CP02996E\/cit9\/1","doi-asserted-by":"crossref","first-page":"1061","DOI":"10.1063\/1.459170","volume":"93","author":"Tully","year":"1990","journal-title":"J. Chem. Phys."},{"key":"D6CP02996E\/cit10\/1","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1146\/annurev-physchem-040215-112245","volume":"67","author":"Subotnik","year":"2016","journal-title":"Annu. Rev. Phys. Chem."},{"key":"D6CP02996E\/cit11\/1","doi-asserted-by":"crossref","first-page":"620","DOI":"10.1002\/wcms.64","volume":"1","author":"Barbatti","year":"2011","journal-title":"WIREs Comput. Mol. Sci."},{"key":"D6CP02996E\/cit12\/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":"D6CP02996E\/cit13\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0370-1573(99)00047-2","volume":"324","author":"Beck","year":"2000","journal-title":"Phys. Rep."},{"key":"D6CP02996E\/cit14\/1","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/0009-2614(90)87014-I","volume":"165","author":"Meyer","year":"1990","journal-title":"Chem. Phys. Lett."},{"key":"D6CP02996E\/cit15\/1","volume-title":"Multidimensional Quantum Dynamics: MCTDH Theory and Applications","year":"2009","unstructured":"ed.  H.-D. Meyer ,  F. Gatti  and  G. A. Worth ,  Multidimensional Quantum Dynamics: MCTDH Theory and Applications ,  Wiley-VCH ,  Weinheim ,  2009"},{"key":"D6CP02996E\/cit16\/1","doi-asserted-by":"crossref","first-page":"2077","DOI":"10.1080\/00268970802172503","volume":"106","author":"Worth","year":"2008","journal-title":"Mol. Phys."},{"key":"D6CP02996E\/cit17\/1","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1080\/0144235X.2015.1051354","volume":"34","author":"Richings","year":"2015","journal-title":"Int. Rev. Phys. Chem."},{"key":"D6CP02996E\/cit18\/1","doi-asserted-by":"crossref","first-page":"307","DOI":"10.1039\/b314253a","volume":"127","author":"Worth","year":"2004","journal-title":"Faraday Discuss."},{"key":"D6CP02996E\/cit19\/1","doi-asserted-by":"crossref","first-page":"3210","DOI":"10.1039\/b700297a","volume":"9","author":"Lasorne","year":"2007","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02996E\/cit20\/1","doi-asserted-by":"crossref","first-page":"502","DOI":"10.1016\/S0009-2614(02)01920-6","volume":"368","author":"Worth","year":"2003","journal-title":"Chem. Phys. Lett."},{"key":"D6CP02996E\/cit21\/1","doi-asserted-by":"crossref","first-page":"8080","DOI":"10.1063\/1.466801","volume":"100","author":"Ischtwan","year":"1994","journal-title":"J. Chem. Phys."},{"key":"D6CP02996E\/cit22\/1","doi-asserted-by":"crossref","first-page":"12457","DOI":"10.1021\/acs.jpca.5b07921","volume":"119","author":"Richings","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"D6CP02996E\/cit23\/1","doi-asserted-by":"crossref","first-page":"20045","DOI":"10.1021\/ja310603j","volume":"134","author":"Beames","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP02996E\/cit24\/1","doi-asserted-by":"crossref","first-page":"4201","DOI":"10.1021\/jz402191w","volume":"4","author":"Sheps","year":"2013","journal-title":"J. Phys. Chem. Lett."},{"key":"D6CP02996E\/cit25\/1","doi-asserted-by":"crossref","first-page":"10438","DOI":"10.1039\/C4CP00877D","volume":"16","author":"Ting","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02996E\/cit26\/1","doi-asserted-by":"crossref","first-page":"50","DOI":"10.1021\/ja510736d","volume":"137","author":"Dawes","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP02996E\/cit27\/1","doi-asserted-by":"crossref","first-page":"6571","DOI":"10.1021\/acs.jpca.1c03643","volume":"125","author":"Esposito","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"D6CP02996E\/cit28\/1","doi-asserted-by":"crossref","first-page":"16724","DOI":"10.1039\/D2CP01860H","volume":"24","author":"Antwi","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02996E\/cit29\/1","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1111\/php.13665","volume":"99","author":"Karsili","year":"2023","journal-title":"Photochem. Photobiol."},{"key":"D6CP02996E\/cit30\/1","doi-asserted-by":"crossref","first-page":"e1958019","DOI":"10.1080\/00268976.2021.1958019","volume":"119","author":"Nikoobakht","year":"2021","journal-title":"Mol. Phys."},{"key":"D6CP02996E\/cit31\/1","doi-asserted-by":"crossref","first-page":"12433","DOI":"10.1039\/D2CP01007K","volume":"24","author":"Nikoobakht","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02996E\/cit32\/1","doi-asserted-by":"crossref","first-page":"141103","DOI":"10.1063\/1.4824655","volume":"139","author":"Lehman","year":"2013","journal-title":"J. Chem. Phys."},{"key":"D6CP02996E\/cit33\/1","doi-asserted-by":"crossref","first-page":"134303","DOI":"10.1063\/1.4894746","volume":"141","author":"Samanta","year":"2014","journal-title":"J. Chem. Phys."},{"key":"D6CP02996E\/cit34\/1","doi-asserted-by":"crossref","first-page":"020902","DOI":"10.1063\/5.0338792","volume":"165","author":"Jano\u0161","year":"2026","journal-title":"J. Chem. Phys."},{"key":"D6CP02996E\/cit35\/1","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1002\/wcms.82","volume":"2","author":"Werner","year":"2012","journal-title":"WIREs Comput. Mol. Sci."},{"key":"D6CP02996E\/cit36\/1","author":"Worth","year":"2016","unstructured":"G. A.Worth ,  K.Giri ,  G. W.Richings ,  I.Burghardt ,  M. H.Beck ,  A.J\u00e4ckle  and  H.-D.Meyer , Quantics: A general purpose package for quantum dynamics simulations (version 2.2dev),  2016 , Available from:  https:\/\/www.chem.ucl.ac.uk\/quantics\/"},{"key":"D6CP02996E\/cit37\/1","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/0301-0104(80)80045-0","volume":"48","author":"Roos","year":"1980","journal-title":"Chem. Phys."},{"key":"D6CP02996E\/cit38\/1","doi-asserted-by":"crossref","first-page":"1218","DOI":"10.1063\/1.462209","volume":"96","author":"Andersson","year":"1992","journal-title":"J. Chem. Phys."},{"key":"D6CP02996E\/cit39\/1","doi-asserted-by":"crossref","first-page":"413","DOI":"10.1002\/9781119417774.ch13","volume-title":"Quantum Chemistry and Dynamics of Excited States: Methods and Applications","author":"Worth","year":"2020","unstructured":"G. A.Worth  and  B.Lasorne ,  Quantum Chemistry and Dynamics of Excited States: Methods and Applications ,  John Wiley & Sons ,  2020 , ch. 13,  pp. 413\u2013433"},{"key":"D6CP02996E\/cit40\/1","doi-asserted-by":"crossref","first-page":"042706","DOI":"10.1103\/PhysRevA.68.042706","volume":"68","author":"Esry","year":"2003","journal-title":"Phys. Rev. A"},{"key":"D6CP02996E\/cit41\/1","doi-asserted-by":"crossref","first-page":"124127","DOI":"10.1063\/5.0043720","volume":"154","author":"Christopoulou","year":"2021","journal-title":"J. Chem. Phys."},{"key":"D6CP02996E\/cit42\/1","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1080\/00268976400100041","volume":"8","author":"McLachlan","year":"1964","journal-title":"Mol. Phys."},{"key":"D6CP02996E\/cit43\/1","doi-asserted-by":"crossref","first-page":"174104","DOI":"10.1063\/1.2996349","volume":"129","author":"Burghardt","year":"2008","journal-title":"J. Chem. Phys."},{"key":"D6CP02996E\/cit44\/1","doi-asserted-by":"crossref","first-page":"114108","DOI":"10.1063\/1.4868637","volume":"140","author":"Frankcombe","year":"2014","journal-title":"J. Chem. Phys."},{"key":"D6CP02996E\/cit45\/1","author":"Shepard","year":"1968","unstructured":"D.Shepard , Proceedings of the 1968 23rd ACM National Conference,  1968 , pp. 517\u2013524"},{"key":"D6CP02996E\/cit46\/1","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1016\/0009-2614(75)85599-0","volume":"35","author":"Baer","year":"1975","journal-title":"Chem. Phys. Lett."},{"key":"D6CP02996E\/cit47\/1","doi-asserted-by":"crossref","first-page":"124119","DOI":"10.1063\/5.0046067","volume":"154","author":"Choi","year":"2021","journal-title":"J. Chem. Phys."},{"key":"D6CP02996E\/cit48\/1","author":"Werner","year":"2022","unstructured":"H.-J.Werner ,  P. J.Knowles ,  P.Celani ,  W.Gy\u00f6rffy ,  A.Hesselmann ,  D.Kats ,  G.Knizia ,  A.K\u00f6hn ,  T.Korona ,  D.Kreplin ,  R.Lindh ,  Q.Ma ,  F. R.Manby ,  A.Mitrushenkov ,  G.Rauhut ,  M.Sch\u00fctz ,  K. R.Shamasundar ,  T. B.Adler ,  R. D.Amos ,  S. J.Bennie ,  A.Bernhardsson ,  A.Berning ,  J. A.Black ,  P. J.Bygrave ,  R.Cimiraglia ,  D. L.Cooper ,  D.Coughtrie ,  M. J. O.Deegan ,  A. J.Dobbyn ,  K.Doll ,  M.Dornbach ,  F.Eckert ,  S.Erfort ,  E.Goll ,  C.Hampel ,  G.Hetzer ,  J. G.Hill ,  M.Hodges ,  T.Hrenar ,  G.Jansen ,  C.K\u00f6ppl ,  C.Kollmar ,  S. J. R.Lee ,  Y.Liu ,  A. W.Lloyd ,  R. A.Mata ,  A. J.May ,  B.Mussard ,  S. J.McNicholas ,  W.Meyer ,  T. F.Miller III ,  M. E.Mura ,  A.Nicklass ,  D. P.O'Neill ,  P.Palmieri ,  D.Peng ,  K. A.Peterson ,  K.Pfl\u00fcger ,  R.Pitzer ,  I.Polyak ,  M.Reiher ,  J. O.Richardson ,  J. B.Robinson ,  B.Schr\u00f6der ,  M.Schwilk ,  T.Shiozaki ,  M.Sibaev ,  H.Stoll ,  A. J.Stone ,  R.Tarroni ,  T.Thorsteinsson ,  J.Toulouse ,  M.Wang ,  M.Welborn  and  B.Ziegler ,  MOLPRO, version 2022, a package of ab initio programs ,  2022 , see  https:\/\/www.molpro.net"},{"key":"D6CP02996E\/cit49\/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":"D6CP02996E\/cit50\/1","doi-asserted-by":"crossref","first-page":"081106","DOI":"10.1063\/1.3633329","volume":"135","author":"Shiozaki","year":"2011","journal-title":"J. Chem. Phys."},{"key":"D6CP02996E\/cit51\/1","doi-asserted-by":"crossref","first-page":"4089","DOI":"10.1021\/acs.jpca.1c01074","volume":"125","author":"McCoy","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"D6CP02996E\/cit52\/1","doi-asserted-by":"crossref","first-page":"82","DOI":"10.1007\/s12039-023-02197-8","volume":"135","author":"Sit","year":"2023","journal-title":"J. Chem. Sci."},{"key":"D6CP02996E\/cit53\/1","doi-asserted-by":"crossref","first-page":"20433","DOI":"10.1039\/D5CP01685A","volume":"27","author":"Nikoobakht","year":"2025","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02996E\/cit54\/1","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1016\/j.physrep.2004.03.002","volume":"395","author":"Muga","year":"2004","journal-title":"Phys. Rep."},{"key":"D6CP02996E\/cit55\/1","doi-asserted-by":"crossref","first-page":"9448","DOI":"10.1039\/D0CP00988A","volume":"22","author":"Mir","year":"2020","journal-title":"Phys. Chem. Chem. Phys."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/CP\/article-pdf\/doi\/10.1039\/D6CP02996E\/0\/D6CP02996E.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T09:20:43Z","timestamp":1791364843000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/CP\/article-lookup\/doi\/10.1039\/D6CP02996E"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":55,"URL":"https:\/\/doi.org\/10.1039\/d6cp02996e","relation":{"has-review":[{"id-type":"doi","id":"10.1039\/D6CP02996E\/v2\/response1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02996E\/v1\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02996E\/v2\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02996E\/v2\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02996E\/v1\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02996E\/v1\/review2","asserted-by":"object"}]},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}