{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,1]],"date-time":"2025-10-01T17:57:37Z","timestamp":1759341457044},"reference-count":36,"publisher":"Springer Science and Business Media LLC","issue":"3","license":[{"start":{"date-parts":[[2018,2,24]],"date-time":"2018-02-24T00:00:00Z","timestamp":1519430400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"funder":[{"name":"Innovation Funding from the Graduate School of NJUST","award":["SJLX16_0140"],"award-info":[{"award-number":["SJLX16_0140"]}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2018,3]]},"DOI":"10.1007\/s00894-018-3596-9","type":"journal-article","created":{"date-parts":[[2018,2,24]],"date-time":"2018-02-24T20:34:30Z","timestamp":1519504470000},"update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Theoretical study on p-type D-\u03c0-A sensitizers with modified \u03c0-spacers for dye-sensitized solar cells"],"prefix":"10.1007","volume":"24","author":[{"given":"Wen","family":"Yan","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kadali","family":"Chaitanya","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhi-Dan","family":"Sun","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xue-Hai","family":"Ju","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2018,2,24]]},"reference":[{"key":"3596_CR1","doi-asserted-by":"publisher","first-page":"053114","DOI":"10.1063\/1.1861510","volume":"86","author":"JB Baxter","year":"2005","unstructured":"Baxter JB, Aydil ES (2005) Appl Phys Lett 86:053114. \n                    https:\/\/doi.org\/10.1063\/1.1861510","journal-title":"Appl Phys Lett"},{"issue":"6346","key":"3596_CR2","doi-asserted-by":"publisher","first-page":"737","DOI":"10.1038\/353737a0","volume":"353","author":"B O'Regan","year":"1991","unstructured":"O'Regan B, Gr\u00e4tzel M (1991) Nature 353(6346):737\u2013740. \n                    https:\/\/doi.org\/10.1038\/353737a0","journal-title":"Nature"},{"key":"3596_CR3","doi-asserted-by":"publisher","first-page":"338","DOI":"10.1038\/35104607","volume":"414","author":"M Gr\u00e4tzel","year":"2001","unstructured":"Gr\u00e4tzel M (2001) Nature 414:338\u2013344. \n                    https:\/\/doi.org\/10.1351\/pac200173030459","journal-title":"Nature"},{"issue":"3","key":"3596_CR4","doi-asserted-by":"publisher","first-page":"242","DOI":"10.1038\/nchem.1861","volume":"6","author":"S Mathew","year":"2014","unstructured":"Mathew S, Yella A, Gao P, Humphry Baker R, Curchod BFE, Ashari Astani N, Tavernelli I, Rothlisberger U, Nazeeruddin MK, Gr\u00e4tzel M (2014) Nature Chem 6(3):242\u2013247. \n                    https:\/\/doi.org\/10.1038\/nchem.1861","journal-title":"Nature Chem"},{"key":"3596_CR5","doi-asserted-by":"publisher","first-page":"7090","DOI":"10.1039\/c0cc02213f","volume":"46","author":"MV Martinez-Diaz","year":"2010","unstructured":"Martinez-Diaz MV, de la Torre G, Torres T (2010) Chem Commun 46:7090\u20137108. \n                    https:\/\/doi.org\/10.1039\/C0CC02213F","journal-title":"Chem Commun"},{"key":"3596_CR6","doi-asserted-by":"publisher","first-page":"1809","DOI":"10.1021\/ar900034t","volume":"42","author":"H Imahori","year":"2009","unstructured":"Imahori H, Umeyama T, Ito S, Large (2009) Acc Chem Res 42:1809. \n                    https:\/\/doi.org\/10.1021\/ar900034t","journal-title":"Acc Chem Res"},{"key":"3596_CR7","doi-asserted-by":"publisher","first-page":"6796","DOI":"10.1002\/ange.201002118","volume":"122","author":"T Bessho","year":"2010","unstructured":"Bessho T, Zakeeruddin SM, Yeh CY (2010) Angew Chem 122:6796. \n                    https:\/\/doi.org\/10.1002\/anie.201002118","journal-title":"Angew Chem"},{"key":"3596_CR8","doi-asserted-by":"publisher","first-page":"2474","DOI":"10.1002\/anie.200804709","volume":"48","author":"A Mishra","year":"2009","unstructured":"Mishra A, Fischer MKR, B\u00e4uerle P (2009) Angew Chem Int Ed 48:2474\u20132499. \n                    https:\/\/doi.org\/10.1002\/anie.200804709","journal-title":"Angew Chem Int Ed"},{"key":"3596_CR9","doi-asserted-by":"publisher","first-page":"2510","DOI":"10.1002\/ange.200804709","volume":"121","author":"A Mishra","year":"2009","unstructured":"Mishra A, Fischer MKR, B\u00e4uerle P (2009) Angew Chem 121:2510\u20132536. \n                    https:\/\/doi.org\/10.1002\/ange.200804709","journal-title":"Angew Chem"},{"issue":"1","key":"3596_CR10","doi-asserted-by":"publisher","first-page":"8","DOI":"10.1007\/s00894-015-2870-3","volume":"22","author":"XF Ren","year":"2016","unstructured":"Ren XF, Kang GJ, He QQ (2016) J Mol Model 22(1):8. \n                    https:\/\/doi.org\/10.1007\/s00894-015-2870-3","journal-title":"J Mol Model"},{"key":"3596_CR11","doi-asserted-by":"publisher","first-page":"5483","DOI":"10.1039\/b908802d","volume":"37","author":"Z Ning","year":"2009","unstructured":"Ning Z, Tian H (2009) Chem Commun 37:5483. \n                    https:\/\/doi.org\/10.1039\/B908802D","journal-title":"Chem Commun"},{"key":"3596_CR12","doi-asserted-by":"publisher","first-page":"3758","DOI":"10.1002\/anie.201409877","volume":"54","author":"IR Perera","year":"2015","unstructured":"Perera IR, Daeneke T, Makuta S, Yu Z, Tachibana Y, Mishra A, B\u00e4uerle P, Ohlin CA, Bach U, Spiccia L (2015) Angew Chem Int Ed 54:3758. \n                    https:\/\/doi.org\/10.1002\/anie.201409877","journal-title":"Angew Chem Int Ed"},{"key":"3596_CR13","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1038\/nmat2588","volume":"9","author":"A Nattestad","year":"2010","unstructured":"Nattestad A, Mozer AJ, Fischer MKR, Cheng YB, Mishra A, Bauerle P, Bach U (2010) Nat Mater 9:31. \n                    https:\/\/doi.org\/10.1038\/nmat2588","journal-title":"Nat Mater"},{"issue":"27","key":"3596_CR14","doi-asserted-by":"publisher","first-page":"8570","DOI":"10.1021\/ja8001474","volume":"130","author":"P Qin","year":"2008","unstructured":"Qin P, Zhu H, Edvinsson T, Boschloo G, Hagfeldt A, Sun L (2008) J Am Chem Soc 130(27):8570. \n                    https:\/\/doi.org\/10.1021\/ja8001474","journal-title":"J Am Chem Soc"},{"key":"3596_CR15","doi-asserted-by":"publisher","first-page":"1759","DOI":"10.1002\/adma.200903151","volume":"22","author":"L Li","year":"2010","unstructured":"Li L, Gibson EA, Qin P, Boschloo G, Gorlov M, Hagfeldt A, Sun L (2010) Adv Mater 22:1759. \n                    https:\/\/doi.org\/10.1002\/adma.200903151","journal-title":"Adv Mater"},{"key":"3596_CR16","doi-asserted-by":"publisher","first-page":"2993","DOI":"10.1002\/adma.200802461","volume":"21","author":"P Qin","year":"2009","unstructured":"Qin P, Linder M, Brinck T, Boschloo G, Hagfeldt A, Sun L (2009) Adv Mater 21:2993\u20132996. \n                    https:\/\/doi.org\/10.1002\/adma.200802461","journal-title":"Adv Mater"},{"key":"3596_CR17","doi-asserted-by":"publisher","first-page":"6595","DOI":"10.1021\/cr900356p","volume":"110","author":"A Hagfeldt","year":"2010","unstructured":"Hagfeldt A, Boschloo G, Sun L, Kloo L, Pettersson H (2010) ChemRev 110:6595. \n                    https:\/\/doi.org\/10.1021\/cr900356p","journal-title":"ChemRev"},{"key":"3596_CR18","doi-asserted-by":"publisher","first-page":"106","DOI":"10.1016\/j.dyepig.2014.04.029","volume":"108","author":"HB Li","year":"2014","unstructured":"Li HB, Zhang J, Wu Y, Jin JL, Duan YA, Su ZM, Geng Y (2014) Dyes Pigments 108:106. \n                    https:\/\/doi.org\/10.1016\/j.dyepig.2014.04.029","journal-title":"Dyes Pigments"},{"key":"3596_CR19","doi-asserted-by":"publisher","first-page":"26239","DOI":"10.1021\/jp310053f","volume":"116","author":"Z Huang","year":"2012","unstructured":"Huang Z, Natu G, Ji Z, He M, Yu M, Wu Y (2012) J Phys Chem C 116:26239. \n                    https:\/\/doi.org\/10.1021\/jp310053f","journal-title":"J Phys Chem C"},{"key":"3596_CR20","doi-asserted-by":"publisher","first-page":"6850","DOI":"10.1002\/ejoc.201501036","volume":"31","author":"F Wu","year":"2015","unstructured":"Wu F, Liu J, Li X, Song Q, Wang M, Zhong C, Zhu L (2015) Eur J Org Chem 31:6850. \n                    https:\/\/doi.org\/10.1002\/ejoc.201501036","journal-title":"Eur J Org Chem"},{"issue":"13","key":"3596_CR21","doi-asserted-by":"publisher","first-page":"10614","DOI":"10.1021\/am5022396","volume":"6","author":"Z Liu","year":"2014","unstructured":"Liu Z, Li W, Topa S, Xu X, Zeng X, Zhao Z, Wang M, Chen W, Wang F, Cheng YB, He H (2014) ACS Appl Mater Interfaces 6(13):10614. \n                    https:\/\/doi.org\/10.1021\/am5022396","journal-title":"ACS Appl Mater Interfaces"},{"issue":"30","key":"3596_CR22","doi-asserted-by":"publisher","first-page":"11457","DOI":"10.1039\/c2ra21718j","volume":"2","author":"GD Sharma","year":"2012","unstructured":"Sharma GD, Mikroyannidis JA, Roy MS, Thomas KJ, Ball RJ, Kurchania R (2012) RSC Adv 2(30):11457. \n                    https:\/\/doi.org\/10.1039\/C2RA21718J","journal-title":"RSC Adv"},{"issue":"4","key":"3596_CR23","doi-asserted-by":"publisher","first-page":"255","DOI":"10.1002\/1616-3028(200108)11:4<255::AID-ADFM255>3.0.CO;2-I","volume":"11","author":"A Dhanabalan","year":"2001","unstructured":"Dhanabalan A, Van Duren JKJ, Van Hal PA (2001) Adv Funct Mater 11(4):255\u2013262. \n                    https:\/\/doi.org\/10.1002\/pola.23582","journal-title":"Adv Funct Mater"},{"issue":"1","key":"3596_CR24","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1002\/aenm.201000024","volume":"1","author":"PE Schwenn","year":"2011","unstructured":"Schwenn PE, Gui K, Nardes AM, Krueger KB, Lee KH, Mutkins K, Rubinstein-Dunlop H, Shaw PE, Kopidakis N, Burn PL (2011) Adv Energy Mater 1(1):73. \n                    https:\/\/doi.org\/10.1002\/aenm.201000024","journal-title":"Adv Energy Mater"},{"issue":"8","key":"3596_CR25","doi-asserted-by":"publisher","first-page":"1063","DOI":"10.1021\/ar900275b","volume":"43","author":"F Odobel","year":"2010","unstructured":"Odobel F, Pleux L, Pellegrin Y, Blart E (2010) Accounts Chem Res 43(8):1063\u20131071. \n                    https:\/\/doi.org\/10.1021\/ar900275b","journal-title":"Accounts Chem Res"},{"key":"3596_CR26","volume-title":"GAUSSIAN 09 (Revision A.2)","author":"MJ Frisch","year":"2009","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery Jr JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski J, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) GAUSSIAN 09 (Revision A.2) Gaussian, Inc., Wallingford"},{"issue":"6","key":"3596_CR27","doi-asserted-by":"publisher","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"AD Becke","year":"1988","unstructured":"Becke AD (1988) Physical Review A 38(6):3098. \n                    https:\/\/doi.org\/10.1103\/PhysRevA.38.3098","journal-title":"Physical Review A"},{"issue":"2","key":"3596_CR28","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"C Lee","year":"1988","unstructured":"Lee C, Yang W, Parr RG (1988) Phys Rev B 37(2):785. \n                    https:\/\/doi.org\/10.1103\/PhysRevB.37.785","journal-title":"Phys Rev B"},{"issue":"1","key":"3596_CR29","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 D, Handy N (2004) Chem Phys Lett 393(1):51\u201357. \n                    https:\/\/doi.org\/10.1016\/j.cplett.2004.06.011","journal-title":"Chem Phys Lett"},{"issue":"8","key":"3596_CR30","doi-asserted-by":"publisher","first-page":"3540","DOI":"10.1063\/1.1383587","volume":"115","author":"H Iikura","year":"2001","unstructured":"Iikura H, Tsuneda T, Yanai T, Hirao K (2001) J Chem Phys 115(8):3540\u20133544. \n                    https:\/\/doi.org\/10.1063\/1.1383587","journal-title":"J Chem Phys"},{"issue":"15","key":"3596_CR31","doi-asserted-by":"publisher","first-page":"5121","DOI":"10.1021\/jp060231d","volume":"110","author":"Y Zhao","year":"2006","unstructured":"Zhao Y, Truhlar DG (2006) J Phys Chem 110(15):5121\u20135129. \n                    https:\/\/doi.org\/10.1021\/jp060231d","journal-title":"J Phys Chem"},{"issue":"24","key":"3596_CR32","doi-asserted-by":"publisher","first-page":"11040","DOI":"10.1063\/1.1415079","volume":"115","author":"JK Kang","year":"2001","unstructured":"Kang JK, Musgrave CB (2001) J Chem Phys 115(24):11040\u201311051. \n                    https:\/\/doi.org\/10.1063\/1.1415079","journal-title":"J Chem Phys"},{"issue":"13","key":"3596_CR33","doi-asserted-by":"publisher","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","author":"C Adamo","year":"1999","unstructured":"Adamo C, Barone V (1999) J Chem Phys 110(13):6158\u20136170. \n                    https:\/\/doi.org\/10.1063\/1.478522","journal-title":"J Chem Phys"},{"issue":"44","key":"3596_CR34","doi-asserted-by":"publisher","first-page":"6615","DOI":"10.1039\/b810189b","volume":"10","author":"JD Chai","year":"2008","unstructured":"Chai JD, Head-Gordon M (2008) Phys Chem Chem Phys 10(44):6615\u20136620. \n                    https:\/\/doi.org\/10.1039\/B810189B","journal-title":"Phys Chem Chem Phys"},{"issue":"27","key":"3596_CR35","doi-asserted-by":"publisher","first-page":"8570","DOI":"10.1021\/ja8001474","volume":"130","author":"P Qin","year":"2008","unstructured":"Qin P, Zhu H, Edvinsson T, Boschloo G, Hagfeldt A, Sun L (2008) J Am Chem Soc 130(27):8570\u20138571. \n                    https:\/\/doi.org\/10.1021\/ja8001474","journal-title":"J Am Chem Soc"},{"issue":"79","key":"3596_CR36","doi-asserted-by":"publisher","first-page":"64378","DOI":"10.1039\/C5RA09263A","volume":"5","author":"F Zhang","year":"2015","unstructured":"Zhang F, Yu P, Shen W, Li M, He R (2015) RSC Advances 5(79):64378\u201364386. \n                    https:\/\/doi.org\/10.1039\/C5RA09263A","journal-title":"RSC Advances"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00894-018-3596-9\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-018-3596-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-018-3596-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,2,24]],"date-time":"2019-02-24T01:03:58Z","timestamp":1550970238000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00894-018-3596-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,2,24]]},"references-count":36,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2018,3]]}},"alternative-id":["3596"],"URL":"https:\/\/doi.org\/10.1007\/s00894-018-3596-9","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,2,24]]},"assertion":[{"value":"24 August 2017","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"26 January 2018","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"24 February 2018","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}],"article-number":"68"}}