{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,6]],"date-time":"2026-07-06T17:50:40Z","timestamp":1783360240209,"version":"3.54.6"},"reference-count":39,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2020,3,1]],"date-time":"2020-03-01T00:00:00Z","timestamp":1583020800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2020,3,1]],"date-time":"2020-03-01T00:00:00Z","timestamp":1583020800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"funder":[{"DOI":"10.13039\/501100007654","name":"University of Agriculture, Faisalabad","doi-asserted-by":"publisher","award":["38040"],"award-info":[{"award-number":["38040"]}],"id":[{"id":"10.13039\/501100007654","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002367","name":"Chinese Academy of Sciences","doi-asserted-by":"publisher","award":["100190"],"award-info":[{"award-number":["100190"]}],"id":[{"id":"10.13039\/501100002367","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010040","name":"Taishan Scholar Project of Shandong Province","doi-asserted-by":"publisher","award":["ts201712011"],"award-info":[{"award-number":["ts201712011"]}],"id":[{"id":"10.13039\/501100010040","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"published-print":{"date-parts":[[2020,3]]},"DOI":"10.1016\/j.saa.2019.117685","type":"journal-article","created":{"date-parts":[[2019,10,22]],"date-time":"2019-10-22T20:50:24Z","timestamp":1571777424000},"page":"117685","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":24,"special_numbering":"C","title":["Molecular designing of naphthalene diimide based fullerene-free small organic solar cell - Acceptors with high photovoltaic performance by density functional theory"],"prefix":"10.1016","volume":"228","author":[{"given":"Usman","family":"Ali","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ayesha","family":"Javed","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hina","family":"Ramzan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Shoaib","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali","family":"Raza","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad Tahir","family":"Khalil","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shi-Bo","family":"Cheng","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Javed","family":"Iqbal","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"2","key":"10.1016\/j.saa.2019.117685_bib1","doi-asserted-by":"crossref","first-page":"50","DOI":"10.1007\/s00894-019-3932-8","article-title":"Molecular designing of four high performance pyrazine-based non-fullerene acceptor materials with naphthalene diimide-based small organic solar cells","volume":"25","author":"Ali","year":"2019","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.saa.2019.117685_bib2","series-title":"Integration of Alternative Sources of Energy","author":"Farret","year":"2006"},{"key":"10.1016\/j.saa.2019.117685_bib3","doi-asserted-by":"crossref","first-page":"15729","DOI":"10.1073\/pnas.0603395103","article-title":"Powering the planet: chemical challenges in solar energy utilization","volume":"103","author":"Lewis","year":"2006","journal-title":"Proc. Natl. Acad. Sci."},{"key":"10.1016\/j.saa.2019.117685_bib4","doi-asserted-by":"crossref","first-page":"360","DOI":"10.1109\/TPWRS.2009.2030276","article-title":"Optimal renewable resources mix for distribution system energy loss minimization","volume":"25","author":"Atwa","year":"2010","journal-title":"IEEE Trans. Power Syst."},{"key":"10.1016\/j.saa.2019.117685_bib5","doi-asserted-by":"crossref","first-page":"3417","DOI":"10.1016\/j.rser.2011.05.001","article-title":"Life cycle greenhouse gas (GHG) emissions from the generation of wind and hydro power","volume":"15","author":"Raadal","year":"2011","journal-title":"Renew. Sustain. Energy Rev."},{"key":"10.1016\/j.saa.2019.117685_bib6","doi-asserted-by":"crossref","first-page":"3","DOI":"10.13182\/FST12-A13488","article-title":"Energy for future centuries: prospects for fusion power as a future energy source","volume":"61","author":"Ongena","year":"2012","journal-title":"Fusion Sci. Technol."},{"key":"10.1016\/j.saa.2019.117685_bib7","doi-asserted-by":"crossref","first-page":"1513","DOI":"10.1016\/j.rser.2010.11.037","article-title":"Role of renewable energy sources in environmental protection: a review","volume":"15","author":"Panwar","year":"2011","journal-title":"Renew. Sustain. Energy Rev."},{"key":"10.1016\/j.saa.2019.117685_bib8","doi-asserted-by":"crossref","first-page":"798","DOI":"10.1126\/science.1137014","article-title":"Toward cost-effective solar energy use","volume":"315","author":"Lewis","year":"2007","journal-title":"Science"},{"key":"10.1016\/j.saa.2019.117685_bib9","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1111\/j.1749-6632.2010.05921.x","article-title":"The role of energy in economic growth","volume":"1219","author":"Stern","year":"2011","journal-title":"Ann. N. Y. Acad. Sci."},{"key":"10.1016\/j.saa.2019.117685_bib10","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1038\/nphoton.2009.69","article-title":"Bulk heterojunction solar cells with internal quantum efficiency approaching 100%","volume":"3","author":"Park","year":"2009","journal-title":"Nat. Photonics"},{"issue":"10","key":"10.1016\/j.saa.2019.117685_bib11","doi-asserted-by":"crossref","first-page":"311","DOI":"10.1007\/s00894-019-4198-x","article-title":"Designing indaceno thiophene\u2013based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches","volume":"25","author":"Ajmal","year":"2019","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.saa.2019.117685_bib12","doi-asserted-by":"crossref","first-page":"11156","DOI":"10.1021\/jacs.5b06414","article-title":"Non-fullerene-acceptor-based bulk-heterojunction organic solar cells with efficiency over 7%","volume":"137","author":"Sun","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2019.117685_bib13","doi-asserted-by":"crossref","first-page":"191","DOI":"10.1038\/nmat3568","article-title":"The high-throughput highway to computational materials design","volume":"12","author":"Curtarolo","year":"2013","journal-title":"Nat. Mater."},{"key":"10.1016\/j.saa.2019.117685_bib14","doi-asserted-by":"crossref","first-page":"643","DOI":"10.1038\/nprot.2014.042","article-title":"A guide to small-molecule structure assignment through computation of (1 H and 13 C) NMR chemical shifts","volume":"9","author":"Willoughby","year":"2014","journal-title":"Nat. Protoc."},{"key":"10.1016\/j.saa.2019.117685_bib15","doi-asserted-by":"crossref","first-page":"90","DOI":"10.1016\/j.solener.2017.03.090","article-title":"Naphthalene diimide-based small molecule acceptors for fullerene-free organic solar cells","volume":"150","author":"Sung","year":"2017","journal-title":"Sol. Energy"},{"key":"10.1016\/j.saa.2019.117685_bib16","doi-asserted-by":"crossref","first-page":"180","DOI":"10.1038\/nphoton.2011.356","article-title":"Tandem polymer solar cells featuring a spectrally matched low-bandgap polymer","volume":"6","author":"Dou","year":"2012","journal-title":"Nat. Photonics"},{"key":"10.1016\/j.saa.2019.117685_bib17","doi-asserted-by":"crossref","first-page":"14320","DOI":"10.1021\/ja0460561","article-title":"Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: a TD-DFT quantum mechanical study","volume":"126","author":"Improta","year":"2004","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2019.117685_bib18","doi-asserted-by":"crossref","first-page":"12401","DOI":"10.1021\/ja005543n","article-title":"DFT computation of the intrinsic barrier to CO geminate recombination with heme compounds","volume":"122","author":"Harvey","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2019.117685_bib19","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1016\/j.cplett.2006.11.069","article-title":"Excited states and optical response of a donor\u2013acceptor substituted polyene: a TD-DFT study","volume":"433","author":"Wu","year":"2007","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.saa.2019.117685_bib20","series-title":"Density Functional Theory","author":"Engel","year":"2013"},{"issue":"8","key":"10.1016\/j.saa.2019.117685_bib21","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1007\/s00894-019-4115-3","article-title":"Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches","volume":"25","author":"Amanullah","year":"2019","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.saa.2019.117685_bib22","first-page":"2352","article-title":"Tuning the optoelectronic properties of naphtho\u2010dithiophene\u2010based A\u2010D\u2010A type small donor molecules for bulk hetero\u2010junction organic solar cells","volume":"3","author":"Irfan","year":"2018","journal-title":"Chemistry"},{"key":"10.1016\/j.saa.2019.117685_bib23","doi-asserted-by":"crossref","first-page":"1417","DOI":"10.1126\/science.252.5011.1417","article-title":"Electronic states of KxC60: insulating, metallic, and superconducting character","volume":"252","author":"Benning","year":"1991","journal-title":"Science"},{"key":"10.1016\/j.saa.2019.117685_bib24","doi-asserted-by":"crossref","first-page":"3459","DOI":"10.1021\/ja058178e","article-title":"Triphenylamine\u2212 thienylenevinylene hybrid systems with internal charge transfer as donor materials for heterojunction solar cells","volume":"128","author":"Roquet","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2019.117685_bib25","doi-asserted-by":"crossref","first-page":"4980","DOI":"10.1021\/cm049060k","article-title":"Photochemical stability of pentacene and a substituted pentacene in solution and in thin films","volume":"16","author":"Maliakal","year":"2004","journal-title":"Chem. Mater."},{"key":"10.1016\/j.saa.2019.117685_bib26","doi-asserted-by":"crossref","first-page":"551","DOI":"10.1021\/ol062666p","article-title":"Increasing the open circuit voltage of bulk-heterojunction solar cells by raising the LUMO level of the acceptor","volume":"9","author":"Kooistra","year":"2007","journal-title":"Org. Lett."},{"issue":"2","key":"10.1016\/j.saa.2019.117685_bib27","doi-asserted-by":"crossref","first-page":"50","DOI":"10.1007\/s00894-019-3932-8","article-title":"Molecular designing of four high performance pyrazine-based non-fullerene acceptor materials with naphthalene diimide-based small organic solar cells","volume":"25","author":"Ali","year":"2019","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.saa.2019.117685_bib28","doi-asserted-by":"crossref","first-page":"789","DOI":"10.1002\/adma.200501717","article-title":"Design rules for donors in bulk\u2010heterojunction solar cells\u2014towards 10% energy\u2010conversion efficiency","volume":"18","author":"Scharber","year":"2006","journal-title":"Adv. Mater."},{"key":"10.1016\/j.saa.2019.117685_bib29","doi-asserted-by":"crossref","first-page":"222","DOI":"10.1126\/science.1141711","article-title":"Efficient tandem polymer solar cells fabricated by all-solution processing","volume":"317","author":"Kim","year":"2007","journal-title":"Science"},{"key":"10.1016\/j.saa.2019.117685_bib30","doi-asserted-by":"crossref","first-page":"13653","DOI":"10.1021\/ja803054g","article-title":"Charge recombination in organic photovoltaic devices with high open-circuit voltages","volume":"130","author":"Westenhoff","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2019.117685_bib31","doi-asserted-by":"crossref","first-page":"13907","DOI":"10.1039\/c0cp00911c","article-title":"The structure of Au6Y+ in the gas phase","volume":"12","author":"Lin","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.saa.2019.117685_bib32","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: a multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.saa.2019.117685_bib33","doi-asserted-by":"crossref","first-page":"4929","DOI":"10.1021\/jacs.7b01170","article-title":"Small-molecule acceptor based on the heptacyclic benzodi (cyclopentadithiophene) unit for highly efficient nonfullerene organic solar cells","volume":"139","author":"Kan","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2019.117685_bib34","doi-asserted-by":"crossref","first-page":"1905","DOI":"10.1039\/B402324B","article-title":"Quasi-solid-state dye sensitized solar cells with 1, 3: 2, 4-di-O-benzylidene-D-sorbitol derivatives as low molecular weight organic gelators","volume":"14","author":"Mohmeyer","year":"2004","journal-title":"J. Mater. Chem."},{"key":"10.1016\/j.saa.2019.117685_bib35","doi-asserted-by":"crossref","first-page":"20468","DOI":"10.1021\/ja208642b","article-title":"Examining the effect of the dipole moment on charge separation in donor\u2013acceptor polymers for organic photovoltaic applications","volume":"133","author":"Carsten","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2019.117685_bib36","doi-asserted-by":"crossref","first-page":"520","DOI":"10.1039\/C4EE02990A","article-title":"High-efficiency non-fullerene organic solar cells enabled by a difluorobenzothiadiazole-based donor polymer combined with a properly matched small molecule acceptor","volume":"8","author":"Zhao","year":"2015","journal-title":"Energy Environ. Sci."},{"key":"10.1016\/j.saa.2019.117685_bib37","doi-asserted-by":"crossref","first-page":"2276","DOI":"10.1039\/C4EE00446A","article-title":"Improvement of open-circuit voltage and photovoltaic properties of 2D-conjugated polymers by alkylthio substitution","volume":"7","author":"Cui","year":"2014","journal-title":"Energy Environ. Sci."},{"key":"10.1016\/j.saa.2019.117685_bib38","doi-asserted-by":"crossref","first-page":"332","DOI":"10.1007\/s11082-019-2047-x","article-title":"Designing difluoro substituted benzene ring based fullerene free acceptors for small Naphthalene Di-Imide based molecules with DFT approaches","volume":"51","author":"Ali","year":"2019","journal-title":"Opt. Quant. Electron."},{"key":"10.1016\/j.saa.2019.117685_bib39","doi-asserted-by":"crossref","first-page":"1978","DOI":"10.1016\/j.solmat.2009.07.014","article-title":"Influence of localized surface plasmon excitation in silver nanoparticles on the performance of silicon solar cells","volume":"93","author":"Temple","year":"2009","journal-title":"Sol. Energy Mater. Sol. Cells"}],"container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142519310753?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142519310753?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,25]],"date-time":"2025-10-25T01:24:33Z","timestamp":1761355473000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1386142519310753"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,3]]},"references-count":39,"alternative-id":["S1386142519310753"],"URL":"https:\/\/doi.org\/10.1016\/j.saa.2019.117685","relation":{},"ISSN":["1386-1425"],"issn-type":[{"value":"1386-1425","type":"print"}],"subject":[],"published":{"date-parts":[[2020,3]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Molecular designing of naphthalene diimide based fullerene-free small organic solar cell - Acceptors with high photovoltaic performance by density functional theory","name":"articletitle","label":"Article Title"},{"value":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.saa.2019.117685","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2019 Elsevier B.V. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"117685"}}