{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T20:05:55Z","timestamp":1784664355698,"version":"3.55.0"},"reference-count":35,"publisher":"American Chemical Society (ACS)","issue":"24","license":[{"start":{"date-parts":[[2026,6,8]],"date-time":"2026-06-08T00:00:00Z","timestamp":1780876800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,6,8]],"date-time":"2026-06-08T00:00:00Z","timestamp":1780876800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,6,8]],"date-time":"2026-06-08T00:00:00Z","timestamp":1780876800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. A"],"published-print":{"date-parts":[[2026,6,18]]},"DOI":"10.1021\/acs.jpca.5c08336","type":"journal-article","created":{"date-parts":[[2026,6,8]],"date-time":"2026-06-08T05:04:31Z","timestamp":1780895071000},"page":"4647-4656","source":"Crossref","is-referenced-by-count":0,"title":["Optimizing Reorganization Energies of Small Conjugated Molecules Using an Inverse-Design Approach"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3300-3112","authenticated-orcid":true,"given":"Hao","family":"Xu","sequence":"first","affiliation":[{"name":"Laboratory of Theoretical Chemistry, Department of Chemistry, Namur Institute of Structured Matter (NISM), University of Namur, Rue de Bruxelles 61, 5000 Namur, Belgium"},{"name":"Faculty of Natural Sciences and Technology","place":["Saarbr\u00fccken, Germany"]},{"name":"Saarland University","place":["Saarbr\u00fccken, Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5036-8239","authenticated-orcid":true,"given":"Michael","family":"Springborg","sequence":"additional","affiliation":[{"name":"Laboratory of Theoretical Chemistry, Department of Chemistry, Namur Institute of Structured Matter (NISM), University of Namur, Rue de Bruxelles 61, 5000 Namur, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,6,8]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP06521C"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1557\/mrs.2018.208"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.84.014103"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.89.134103"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.88.255506"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcat.2006.02.016"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1038\/nmat1752"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/jp808945y"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.121"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.5b08536"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00759"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1039\/c0cp00068j"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP02645D"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1039\/c3cp54050b"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/jp202765c"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/jz400215j"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.120.145301"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b00635"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/ja2020313"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24687"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","unstructured":"Xiao, D.; Warnke, I.; Bedford, J.; S, V.\n                      Inverse molecular design for materials discovery\n                      . In\n                      Chemical Modelling, Vol. 10\n                      ; Springborg, M., Joswig, J.O., Eds. Royal Society of Chemistry: Cambridge, UK, 2013; pp 1\u201331.","DOI":"10.1039\/9781849737241-00001"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1038\/46995"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.80.092101"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.108.027401"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ja311599g"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1039\/C5CP01910A"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2016.11.020"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1063\/1.5009548"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.1c10437"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1039\/C8CP07722C"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.51.12947"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U"},{"key":"ref33\/cit33","volume-title":"Gaussian16","author":"Frisch M. J.","year":"2016","edition":"01"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1063\/1.3632105"}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.5c08336","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.5c08336","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T19:29:43Z","timestamp":1784662183000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpca.5c08336"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,8]]},"references-count":35,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2026,6,18]]}},"alternative-id":["10.1021\/acs.jpca.5c08336"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.5c08336","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,8]]}}}