{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,9]],"date-time":"2026-04-09T17:02:20Z","timestamp":1775754140090,"version":"3.50.1"},"reference-count":81,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2025,12,30]],"date-time":"2025-12-30T00:00:00Z","timestamp":1767052800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,12,30]],"date-time":"2025-12-30T00:00:00Z","timestamp":1767052800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/100023241","name":"Nova Scotia Museum","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100023241","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2026,1,5]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>The chemical stability and performance of non\u2010fullerene acceptors (NFAs) are critical for achieving high power conversion efficiency (PCE) and device stability. This study presents a novel computational design strategy for addressing key stability challenges. The photochemical stability is improved by removing the vinylene bridge between the core and end groups, which often causes degradation and photoisomerization. All\u2010fused non\u2010fullerene acceptors (AFNFAs) are designed by directly fusing high\u2010performance end groups with core units such as Y6 (FY6) and ITIC (FITIC). Density functional theory (DFT) and molecular dynamics simulations show that the new molecules exhibit superior optoelectronic properties and favorable bulk\u2010phase morphologies. The results also show highly ordered packing of acceptor dimers and efficient charge transport. Additionally, the voltage losses associated with exciton diffusion, dissociation, and energetic disorder in electron affinities are minimal. Overall, the proposed AFNFAs with imide end groups emerge as promising candidates for stable high\u2010performance acceptors in organic solar\u2010cell applications.<\/jats:p>","DOI":"10.1002\/jcc.70307","type":"journal-article","created":{"date-parts":[[2025,12,30]],"date-time":"2025-12-30T15:36:59Z","timestamp":1767109019000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Computational Insights Into All\u2010Fused Ring Non\u2010Fullerene Acceptors for Enhanced Stability and Performance"],"prefix":"10.1002","volume":"47","author":[{"given":"Sairathna","family":"Choppella","sequence":"first","affiliation":[{"name":"Department of Chemistry SRM University\u2010AP  Amaravati India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sheik","family":"Haseena","sequence":"additional","affiliation":[{"name":"Department of Chemistry SRM University\u2010AP  Amaravati India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9619-0176","authenticated-orcid":false,"given":"Mahesh Kumar","family":"Ravva","sequence":"additional","affiliation":[{"name":"Department of Chemistry SRM University\u2010AP  Amaravati India"},{"name":"Centre for Computational and Integrative Sciences, SRM University\u2010AP  Amaravati India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2025,12,30]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202003405"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7TA10875C"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/376498a0"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.270.5243.1789"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr050140x"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202003570"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41563\u2010025\u201002305\u20108"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1093\/nsr\/nwad085"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202502643"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1142\/S2737416524500868"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpcs.2025.112610"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/ente.202401529"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5CS00593K"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202109357"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9MH00379G"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1TA01609A"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1039\/D4TA09019E"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010021\u201023389\u20101"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1002\/adts.202400462"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.solener.2018.09.077"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202304752"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0TA09924D"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1QM00027F"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.31635\/ccschem.022.202201963"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010022\u201031389\u2010y"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41563\u2010022\u201001244\u2010y"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2126975"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214\u2010007\u20100310\u2010x"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2004.06.011"},{"key":"e_1_2_9_32_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.475428"},{"key":"e_1_2_9_33_1","doi-asserted-by":"publisher","DOI":"10.1039\/B810189B"},{"key":"e_1_2_9_34_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3185673"},{"key":"e_1_2_9_35_1","unstructured":"M. J.Frisch G. W.Trucks H. B.Schlegel et\u00a0al. \u201cGaussian 16 Revision C.01 \u201d(2016) Gaussian Inc. Wallingford CT 2016."},{"key":"e_1_2_9_36_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0163180"},{"key":"e_1_2_9_37_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.7b01276"},{"key":"e_1_2_9_38_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.88.081204"},{"key":"e_1_2_9_39_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41578\u2010019\u20100137\u20109"},{"key":"e_1_2_9_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00876"},{"key":"e_1_2_9_41_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.201801542"},{"key":"e_1_2_9_42_1","doi-asserted-by":"crossref","unstructured":"Y.RenandC.\u2010R.Zhang \u201cRegulating the Photovoltaic Performance of Organic Solar Cells by Modifying the Y6\u2010Based Non\u2010Fullerene Acceptors: A Quantum Chemistry Study \u201d(2024) https:\/\/doi.org\/10.2139\/ssrn.5062512.","DOI":"10.2139\/ssrn.5062512"},{"key":"e_1_2_9_43_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"e_1_2_9_44_1","unstructured":"M.Abraham A.Alekseenko V.Basov et\u00a0al. \u201cGROMACS 2024.2 Manual \u201d(2024) https:\/\/doi.org\/10.5281\/zenodo.11148638."},{"key":"e_1_2_9_45_1","unstructured":"The PyMOL Molecular Graphics System \u201cVersion 3.0 Schr\u00f6dinger LLC \u201dThe PyMOL Molecular Graphics System."},{"key":"e_1_2_9_46_1","doi-asserted-by":"publisher","DOI":"10.1039\/D2RA03664A"},{"key":"e_1_2_9_47_1","doi-asserted-by":"publisher","DOI":"10.1142\/S2737416524500765"},{"key":"e_1_2_9_48_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6EE03654F"},{"key":"e_1_2_9_49_1","doi-asserted-by":"publisher","DOI":"10.1002\/solr.202100023"},{"key":"e_1_2_9_50_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202201267"},{"key":"e_1_2_9_51_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202102363"},{"key":"e_1_2_9_52_1","doi-asserted-by":"publisher","DOI":"10.31635\/ccschem.021.202100956"},{"key":"e_1_2_9_53_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsaem.1c00375"},{"key":"e_1_2_9_54_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.2c03043"},{"key":"e_1_2_9_55_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsenergylett.4c00043"},{"key":"e_1_2_9_56_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtadv.2021.100154"},{"key":"e_1_2_9_57_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp410562u"},{"key":"e_1_2_9_58_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00237a007"},{"key":"e_1_2_9_59_1","doi-asserted-by":"publisher","DOI":"10.1039\/C3CP55243H"},{"key":"e_1_2_9_60_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp109130y"},{"key":"e_1_2_9_61_1","doi-asserted-by":"publisher","DOI":"10.3390\/polym9120692"},{"key":"e_1_2_9_62_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6RA08364A"},{"key":"e_1_2_9_63_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201903998"},{"key":"e_1_2_9_64_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010020\u201017867\u20101"},{"key":"e_1_2_9_65_1","doi-asserted-by":"publisher","DOI":"10.1039\/B816406C"},{"key":"e_1_2_9_66_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0TC03715J"},{"key":"e_1_2_9_67_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.scib.2019.10.002"},{"key":"e_1_2_9_68_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.scib.2020.01.001"},{"key":"e_1_2_9_69_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.matt.2019.10.025"},{"key":"e_1_2_9_70_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.solener.2022.02.010"},{"key":"e_1_2_9_71_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.solener.2023.05.051"},{"key":"e_1_2_9_72_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.solener.2024.112617"},{"key":"e_1_2_9_73_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.solener.2021.09.056"},{"key":"e_1_2_9_74_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.solener.2022.12.029"},{"key":"e_1_2_9_75_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.27047"},{"key":"e_1_2_9_76_1","doi-asserted-by":"publisher","DOI":"10.1002\/solr.202100008"},{"key":"e_1_2_9_77_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41563\u2010018\u20100128\u2010z"},{"key":"e_1_2_9_78_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010022\u201030927\u2010y"},{"key":"e_1_2_9_79_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202203356"},{"key":"e_1_2_9_80_1","doi-asserted-by":"publisher","DOI":"10.1021\/jz300771a"},{"key":"e_1_2_9_81_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202100839"},{"key":"e_1_2_9_82_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsmaterialslett.9b00248"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.70307","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/jcc.70307","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.70307","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,9]],"date-time":"2026-04-09T16:11:21Z","timestamp":1775751081000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.70307"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,12,30]]},"references-count":81,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2026,1,5]]}},"alternative-id":["10.1002\/jcc.70307"],"URL":"https:\/\/doi.org\/10.1002\/jcc.70307","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,12,30]]},"assertion":[{"value":"2025-09-12","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-12-18","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-12-30","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70307"}}