{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,7]],"date-time":"2026-05-07T07:38:35Z","timestamp":1778139515963,"version":"3.51.4"},"reference-count":39,"publisher":"Springer Science and Business Media LLC","issue":"5","license":[{"start":{"date-parts":[[2019,4,25]],"date-time":"2019-04-25T00:00:00Z","timestamp":1556150400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2019,5]]},"DOI":"10.1007\/s00894-019-3992-9","type":"journal-article","created":{"date-parts":[[2019,4,25]],"date-time":"2019-04-25T09:05:31Z","timestamp":1556183131000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":51,"title":["Designing of non-fullerene 3D star-shaped acceptors for organic solar cells"],"prefix":"10.1007","volume":"25","author":[{"given":"Muhammad","family":"Ans","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0598-8401","authenticated-orcid":false,"given":"Javed","family":"Iqbal","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bertil","family":"Eliasson","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muhammad Jawwad","family":"Saif","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hafiz Muhammad Asif","family":"Javed","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Khurshid","family":"Ayub","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2019,4,25]]},"reference":[{"key":"3992_CR1","volume-title":"Biomass for renewable energy, fuels, and chemicals","author":"DL Klass","year":"1998","unstructured":"Klass DL (1998) Biomass for renewable energy, fuels, and chemicals. Elsevier, Amsterdam"},{"issue":"3","key":"3992_CR2","doi-asserted-by":"publisher","first-page":"197","DOI":"10.1080\/15320389209383411","volume":"1","author":"G Douglas","year":"1992","unstructured":"Douglas G, McCarthy K, Dahlen D, Seavey J, Steinhauer W, Prince R, Elmendorf D (1992) The use of hydrocarbon analyses for environmental assessment and remediation. Soil Sediment Contam 1(3):197\u2013216","journal-title":"Soil Sediment Contam"},{"issue":"2","key":"3992_CR3","doi-asserted-by":"publisher","first-page":"227","DOI":"10.2134\/jeq1993.00472425002200020002x","volume":"22","author":"CL Carlson","year":"1993","unstructured":"Carlson CL, Adriano DC (1993) Environmental impacts of coal combustion residues. J Environ Qual 22(2):227\u2013247","journal-title":"J Environ Qual"},{"issue":"7","key":"3992_CR4","doi-asserted-by":"publisher","first-page":"3605","DOI":"10.1039\/C8RA09292C","volume":"9","author":"M Ans","year":"2019","unstructured":"Ans M, Ayub K, Bhatti IA, Iqbal J (2019) Designing indacenodithiophene based non-fullerene acceptors with a donor\u2013acceptor combined bridge for organic solar cells. RSC Adv 9(7):3605\u20133617","journal-title":"RSC Adv"},{"key":"3992_CR5","unstructured":"Herzog AV, Lipman TE, Kammen DM (2001) Renewable energy sources. Encyclopedia of life support systems (EOLSS) forerunner volume \u2018Perspectives and overview of life support systems and sustainable development. University of California, Berkeley"},{"key":"3992_CR6","unstructured":"Johansson TB, Burnham L (1993) Renewable energy: sources for fuels and electricity. Island, Washington"},{"issue":"3","key":"3992_CR7","doi-asserted-by":"publisher","first-page":"1513","DOI":"10.1016\/j.rser.2010.11.037","volume":"15","author":"N Panwar","year":"2011","unstructured":"Panwar N, Kaushik S, Kothari S (2011) Role of renewable energy sources in environmental protection: a review. Renew Sust Energ Rev 15(3):1513\u20131524","journal-title":"Renew Sust Energ Rev"},{"key":"3992_CR8","unstructured":"Griffith S, Lynn P, Hardham C (2010) Wind power generation. Google Patents US7847426B1"},{"issue":"10","key":"3992_CR9","doi-asserted-by":"publisher","first-page":"2925","DOI":"10.1039\/c3ee41857j","volume":"6","author":"P Nilges","year":"2013","unstructured":"Nilges P, Schr\u00f6der U (2013) Electrochemistry for biofuel generation: production of furans by electrocatalytic hydrogenation of furfurals. Energy Environ Sci 6(10):2925\u20132931","journal-title":"Energy Environ Sci"},{"key":"3992_CR10","unstructured":"Baarman DW, Leppien T, Lautzenheiser TL, Houghton CB, McPhilliamy SJ (2010) Hydro-power generation system. Google Patents US20050017513A1"},{"issue":"11","key":"3992_CR11","doi-asserted-by":"publisher","first-page":"671","DOI":"10.1063\/1.88617","volume":"28","author":"DE Carlson","year":"1976","unstructured":"Carlson DE, Wronski CR (1976) Amorphous silicon solar cell. Appl Phys Lett 28(11):671\u2013673","journal-title":"Appl Phys Lett"},{"issue":"11","key":"3992_CR12","doi-asserted-by":"publisher","first-page":"5868","DOI":"10.1021\/cr900182s","volume":"109","author":"Y-J Cheng","year":"2009","unstructured":"Cheng Y-J, Yang S-H, Hsu C-S (2009) Synthesis of conjugated polymers for organic solar cell applications. Chem Rev 109(11):5868\u20135923","journal-title":"Chem Rev"},{"issue":"11","key":"3992_CR13","doi-asserted-by":"publisher","first-page":"4245","DOI":"10.1039\/c2cs15313k","volume":"41","author":"Y Lin","year":"2012","unstructured":"Lin Y, Li Y, Zhan X (2012) Small molecule semiconductors for high-efficiency organic photovoltaics. Chem Soc Rev 41(11):4245\u20134272","journal-title":"Chem Soc Rev"},{"issue":"4","key":"3992_CR14","doi-asserted-by":"publisher","first-page":"1324","DOI":"10.1021\/cr050149z","volume":"107","author":"S G\u00fcnes","year":"2007","unstructured":"G\u00fcnes S, Neugebauer H, Sariciftci NS (2007) Conjugated polymer-based organic solar cells. Chem Rev 107(4):1324\u20131338","journal-title":"Chem Rev"},{"issue":"6","key":"3992_CR15","doi-asserted-by":"publisher","first-page":"372","DOI":"10.1002\/pip.891","volume":"17","author":"A Roes","year":"2009","unstructured":"Roes A, Alsema E, Blok K, Patel MK (2009) Ex-ante environmental and economic evaluation of polymer photovoltaics. Prog Photovolt Res Appl 17(6):372\u2013393","journal-title":"Prog Photovolt Res Appl"},{"issue":"7","key":"3992_CR16","doi-asserted-by":"publisher","first-page":"2354","DOI":"10.1039\/b914956m","volume":"39","author":"AJ Heeger","year":"2010","unstructured":"Heeger AJ (2010) Semiconducting polymers: the third generation. Chem Soc Rev 39(7):2354\u20132371","journal-title":"Chem Soc Rev"},{"issue":"46","key":"3992_CR17","doi-asserted-by":"publisher","first-page":"6642","DOI":"10.1002\/adma.201302563","volume":"25","author":"L Dou","year":"2013","unstructured":"Dou L, You J, Hong Z, Xu Z, Li G, Street RA, Yang Y (2013) 25th anniversary article: a decade of organic\/polymeric photovoltaic research. Adv Mater 25(46):6642\u20136671","journal-title":"Adv Mater"},{"key":"3992_CR18","doi-asserted-by":"publisher","first-page":"97","DOI":"10.1016\/j.mssp.2019.01.039","volume":"94","author":"M Ans","year":"2019","unstructured":"Ans M, Iqbal J, Ayub K, Ali E, Eliasson B (2019) Spirobifluorene based small molecules as an alternative to traditional fullerene acceptors for organic solar cells. Mater Sci Semicond Process 94:97\u2013106","journal-title":"Mater Sci Semicond Process"},{"issue":"3","key":"3992_CR19","doi-asserted-by":"publisher","first-page":"451","DOI":"10.1002\/adfm.200600484","volume":"17","author":"JJ Benson-Smith","year":"2007","unstructured":"Benson-Smith JJ, Goris L, Vandewal K, Haenen K, Manca JV, Vanderzande D, Bradley DD, Nelson J (2007) Formation of a ground-state charge-transfer complex in Polyfluorene\/\/[6, 6]-phenyl-C61 butyric acid methyl Ester (PCBM) blend films and its role in the function of polymer\/PCBM solar cells. Adv Funct Mater 17(3):451\u2013457","journal-title":"Adv Funct Mater"},{"issue":"6","key":"3992_CR20","doi-asserted-by":"publisher","first-page":"1970","DOI":"10.1039\/C0CP01178A","volume":"13","author":"Y He","year":"2011","unstructured":"He Y, Li Y (2011) Fullerene derivative acceptors for high performance polymer solar cells. Phys Chem Chem Phys 13(6):1970\u20131983","journal-title":"Phys Chem Chem Phys"},{"issue":"6","key":"3992_CR21","doi-asserted-by":"publisher","first-page":"3376","DOI":"10.1063\/1.1545162","volume":"93","author":"D Chirvase","year":"2003","unstructured":"Chirvase D, Chiguvare Z, Knipper M, Parisi J, Dyakonov V, Hummelen J (2003) Temperature dependent characteristics of poly (3 hexylthiophene)-fullerene based heterojunction organic solar cells. J Appl Phys 93(6):3376\u20133383","journal-title":"J Appl Phys"},{"issue":"2","key":"3992_CR22","doi-asserted-by":"publisher","first-page":"175","DOI":"10.1021\/acs.accounts.5b00363","volume":"49","author":"Y Lin","year":"2015","unstructured":"Lin Y, Zhan X (2015) Oligomer molecules for efficient organic photovoltaics. Acc Chem Res 49(2):175\u2013183","journal-title":"Acc Chem Res"},{"key":"3992_CR23","doi-asserted-by":"crossref","unstructured":"Xie D, Liu T, Gao W, Zhong C, Huo L, Luo Z, Wu K, Xiong W, Liu F, Sun Y (2017) A novel thiophene-fused ending group enabling an excellent small molecule acceptor for high-performance fullerene-free polymer solar cells with 11.8% efficiency. Solar RRL 1(6):1700044","DOI":"10.1002\/solr.201700044"},{"issue":"21","key":"3992_CR24","doi-asserted-by":"publisher","first-page":"7148","DOI":"10.1021\/jacs.7b02677","volume":"139","author":"W Zhao","year":"2017","unstructured":"Zhao W, Li S, Yao H, Zhang S, Zhang Y, Yang B, Hou J (2017) Molecular optimization enables over 13% efficiency in organic solar cells. J Am Chem Soc 139(21):7148\u20137151","journal-title":"J Am Chem Soc"},{"issue":"39","key":"3992_CR25","doi-asserted-by":"publisher","first-page":"4773","DOI":"10.1039\/c2cc31511d","volume":"48","author":"Y Lin","year":"2012","unstructured":"Lin Y, Cheng P, Li Y, Zhan X (2012) A 3D star-shaped non-fullerene acceptor for solution-processed organic solar cells with a high open-circuit voltage of 1.18 V. Chem Commun 48(39):4773\u20134775","journal-title":"Chem Commun"},{"key":"3992_CR26","unstructured":"Frisch M, Trucks G, Schlegel H, Scuseria G, Robb M, Cheeseman J, Scalmani G, Barone V, Mennucci B, Petersson G (2017) Gaussian 09 revision A.1. Gaussian, Inc., Wallingford"},{"key":"3992_CR27","unstructured":"Dennington RD, Keith TA, Millam JM (2008) GaussView 5.0. 8. Gaussian Inc., Wallingford"},{"issue":"2","key":"3992_CR28","doi-asserted-by":"publisher","first-page":"664","DOI":"10.1063\/1.475428","volume":"108","author":"C Adamo","year":"1998","unstructured":"Adamo C, Barone V (1998) Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: the m PW and m PW1PW models. J Chem Phys 108(2):664\u2013675","journal-title":"J Chem Phys"},{"issue":"44","key":"3992_CR29","doi-asserted-by":"publisher","first-page":"6615","DOI":"10.1039\/b810189b","volume":"10","author":"J-D Chai","year":"2008","unstructured":"Chai J-D, Head-Gordon M (2008) Long-range corrected hybrid density functionals with damped atom\u2013atom dispersion corrections. Phys Chem Chem Phys 10(44):6615\u20136620","journal-title":"Phys Chem Chem Phys"},{"issue":"4","key":"3992_CR30","doi-asserted-by":"publisher","first-page":"405","DOI":"10.1039\/B715018K","volume":"10","author":"B Civalleri","year":"2008","unstructured":"Civalleri B, Zicovich-Wilson CM, Valenzano L, Ugliengo P (2008) B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals. CrystEngComm 10(4):405\u2013410","journal-title":"CrystEngComm"},{"issue":"31","key":"3992_CR31","doi-asserted-by":"publisher","first-page":"12821","DOI":"10.1039\/c3cp51559a","volume":"15","author":"GA DiLabio","year":"2013","unstructured":"DiLabio GA, Johnson ER, Otero-de-la-Roza A (2013) Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies. Phys Chem Chem Phys 15(31):12821\u201312828","journal-title":"Phys Chem Chem Phys"},{"issue":"1\u20133","key":"3992_CR32","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","volume":"393","author":"T Yanai","year":"2004","unstructured":"Yanai T, Tew DP, Handy NC (2004) A new hybrid exchange\u2013correlation functional using the coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett 393(1\u20133):51\u201357","journal-title":"Chem Phys Lett"},{"issue":"3\u20134","key":"3992_CR33","doi-asserted-by":"publisher","first-page":"253","DOI":"10.1016\/S0009-2614(98)00106-7","volume":"286","author":"M Cossi","year":"1998","unstructured":"Cossi M, Barone V, Mennucci B, Tomasi J (1998) Ab initio study of ionic solutions by a polarizable continuum dielectric model. Chem Phys Lett 286(3\u20134):253\u2013260","journal-title":"Chem Phys Lett"},{"issue":"5","key":"3992_CR34","first-page":"627","volume":"20","author":"J-H Zhang","year":"2003","unstructured":"Zhang J-H, Su Y-Z, Song J-H, Quo H-Y (2003) Three dimensional graphs of the wave functions in origin 6.0. Comput Appl Chem 20(5):627\u2013630","journal-title":"Comput Appl Chem"},{"key":"3992_CR35","unstructured":"Tenderholt AL (2019) PyMOlyze: a program to analyze quantum chemistry calculations, version 2.0. \n                    https:\/\/pymolyze.soft112.com\/"},{"key":"3992_CR36","doi-asserted-by":"publisher","first-page":"150","DOI":"10.1016\/j.commatsci.2018.12.009","volume":"159","author":"M Ans","year":"2019","unstructured":"Ans M, Iqbal J, Eliasson B, Ayub K (2019) Opto-electronic properties of non-fullerene fused-undecacyclic electron acceptors for organic solar cells. Comput Mater Sci 159:150\u2013159","journal-title":"Comput Mater Sci"},{"issue":"45","key":"3992_CR37","doi-asserted-by":"publisher","first-page":"12797","DOI":"10.1002\/slct.201802732","volume":"3","author":"M Ans","year":"2018","unstructured":"Ans M, Iqbal J, Ahmad Z, Muhammad S, Hussain R, Eliasson B, Ayub K (2018) Designing three-dimensional (3D) non-fullerene small molecule acceptors with efficient photovoltaic parameters. ChemistrySelect 3(45):12797\u201312804","journal-title":"ChemistrySelect"},{"issue":"40","key":"3992_CR38","doi-asserted-by":"publisher","first-page":"16597","DOI":"10.1021\/ja3050713","volume":"134","author":"CJ Takacs","year":"2012","unstructured":"Takacs CJ, Sun Y, Welch GC, Perez LA, Liu X, Wen W, Bazan GC, Heeger AJ (2012) Solar cell efficiency, self-assembly, and dipole\u2013dipole interactions of isomorphic narrow-band-gap molecules. J Am Chem Soc 134(40):16597\u201316606","journal-title":"J Am Chem Soc"},{"issue":"6","key":"3992_CR39","doi-asserted-by":"publisher","first-page":"789","DOI":"10.1002\/adma.200501717","volume":"18","author":"MC Scharber","year":"2006","unstructured":"Scharber MC, M\u00fchlbacher D, Koppe M, Denk P, Waldauf C, Heeger AJ, Brabec CJ (2006) Design rules for donors in bulk-heterojunction solar cells\u2014towards 10% energy-conversion efficiency. Adv Mater 18(6):789\u2013794","journal-title":"Adv Mater"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-019-3992-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00894-019-3992-9\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-019-3992-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2020,4,23]],"date-time":"2020-04-23T23:17:15Z","timestamp":1587683835000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00894-019-3992-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,4,25]]},"references-count":39,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2019,5]]}},"alternative-id":["3992"],"URL":"https:\/\/doi.org\/10.1007\/s00894-019-3992-9","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,4,25]]},"assertion":[{"value":"20 October 2018","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"13 March 2019","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"25 April 2019","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}],"article-number":"129"}}