{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T09:04:08Z","timestamp":1789722248890,"version":"4.0.1"},"reference-count":31,"publisher":"Springer Science and Business Media LLC","issue":"9","license":[{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2026,9]]},"DOI":"10.1007\/s00894-026-06928-9","type":"journal-article","created":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T14:48:54Z","timestamp":1788274134000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Unraveling the polymorphism and optoelectronic properties of coumarin via high-throughput computational screening"],"prefix":"10.1007","volume":"32","author":[{"given":"Yanshuang","family":"Zhao","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhenyu","family":"Liu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yan","family":"Lv","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,9,1]]},"reference":[{"key":"6928_CR1","doi-asserted-by":"publisher","unstructured":"Peng X-M, L.V. Damu G, He Zhou C-. Current developments of coumarin compounds in medicinal chemistry. Current Pharmaceutical Design. 2013;19(21):3884\u2013930. https:\/\/doi.org\/10.2174\/1381612811319210013.","DOI":"10.2174\/1381612811319210013"},{"key":"6928_CR2","doi-asserted-by":"publisher","first-page":"611","DOI":"10.1016\/j.ejmech.2015.08.033","volume":"102","author":"S Emami","year":"2015","unstructured":"Emami S, Dadashpour S (2015) Current developments of coumarin-based anti-cancer agents in medicinal chemistry. Eur J Med Chem 102:611\u2013630. https:\/\/doi.org\/10.1016\/j.ejmech.2015.08.033","journal-title":"Eur J Med Chem"},{"issue":"3","key":"6928_CR3","doi-asserted-by":"publisher","first-page":"322","DOI":"10.1002\/med.10034","volume":"23","author":"D Yu","year":"2003","unstructured":"Yu D, Suzuki M, Xie L, Morris-Natschke SL, Lee K-H (2003) Recent progress in the development of coumarin derivatives as potent anti-HIV agents. Med Res Rev 23(3):322\u2013345. https:\/\/doi.org\/10.1002\/med.10034","journal-title":"Med Res Rev"},{"issue":"23","key":"6928_CR4","doi-asserted-by":"publisher","first-page":"8619","DOI":"10.1039\/C5CS00227C","volume":"44","author":"AJ Cruz-Cabeza","year":"2015","unstructured":"Cruz-Cabeza AJ, Reutzel-Edens SM, Bernstein J (2015) Facts and fictions about polymorphism. Chem Soc Rev 44(23):8619\u20138635. https:\/\/doi.org\/10.1039\/C5CS00227C","journal-title":"Chem Soc Rev"},{"issue":"7","key":"6928_CR5","doi-asserted-by":"publisher","first-page":"4926","DOI":"10.1039\/C7SC00168A","volume":"8","author":"AG Shtukenberg","year":"2017","unstructured":"Shtukenberg AG, Zhu Q, Carter DJ, Vogt L, Hoja J, Schneider E, Song H, Pokroy B, Polishchuk I, Tkatchenko A, Oganov AR (2017) Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chem Sci 8(7):4926\u20134940. https:\/\/doi.org\/10.1039\/C7SC00168A","journal-title":"Chem Sci"},{"issue":"6","key":"6928_CR6","doi-asserted-by":"publisher","first-page":"3059","DOI":"10.1021\/cr030037c","volume":"104","author":"SR Trenor","year":"2004","unstructured":"Trenor SR, Shultz AR, Love BJ, Long TE (2004) Coumarins in polymers: from light harvesting to photo-cross-linkable tissue scaffolds. Chem Rev 104(6):3059\u20133078. https:\/\/doi.org\/10.1021\/cr030037c","journal-title":"Chem Rev"},{"issue":"9","key":"6928_CR7","doi-asserted-by":"publisher","DOI":"10.1002\/poc.3852","volume":"31","author":"S Singh","year":"2018","unstructured":"Singh S, Begoyan VV, Tanasova M, Waters K, Seel M, Pandey R (2018) Coumarins: spectroscopic measurements and first principles calculations of C4-substituted 7-aminocoumarins. J Phys Org Chem 31(9):e3852. https:\/\/doi.org\/10.1002\/poc.3852","journal-title":"J Phys Org Chem"},{"issue":"1","key":"6928_CR8","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aau3338","volume":"5","author":"J Hoja","year":"2019","unstructured":"Hoja J, Ko H-Y, Neumann MA, Car R, DiStasio RA, Tkatchenko A (2019) Reliable and practical computational description of molecular crystal polymorphs. Sci Adv 5(1):eaau3338. https:\/\/doi.org\/10.1126\/sciadv.aau3338","journal-title":"Sci Adv"},{"key":"6928_CR9","doi-asserted-by":"publisher","first-page":"55","DOI":"10.1016\/j.comptc.2012.05.004","volume":"992","author":"H Abbas","year":"2012","unstructured":"Abbas H (2012) First principle calculation of the photophysical properties of silylated coumarins 120 and 151. Comput Theor Chem 992:55\u201358. https:\/\/doi.org\/10.1016\/j.comptc.2012.05.004","journal-title":"Comput Theor Chem"},{"issue":"9","key":"6928_CR10","doi-asserted-by":"publisher","first-page":"5567","DOI":"10.1021\/acs.chemrev.5b00648","volume":"116","author":"GJO Beran","year":"2016","unstructured":"Beran GJO (2016) Modeling polymorphic molecular crystals with electronic structure theory. Chem Rev 116(9):5567\u20135613. https:\/\/doi.org\/10.1021\/acs.chemrev.5b00648","journal-title":"Chem Rev"},{"issue":"1","key":"6928_CR11","doi-asserted-by":"publisher","first-page":"120","DOI":"10.1039\/D4DD00264D","volume":"4","author":"Q Zhu","year":"2025","unstructured":"Zhu Q, Hattori S (2025) Automated high-throughput organic crystal structure prediction via population-based sampling. Digit Discov 4(1):120\u2013134. https:\/\/doi.org\/10.1039\/D4DD00264D","journal-title":"Digit Discov"},{"issue":"11","key":"6928_CR12","doi-asserted-by":"publisher","first-page":"3266","DOI":"10.1021\/ar500275m","volume":"47","author":"K Szalewicz","year":"2014","unstructured":"Szalewicz K (2014) Determination of structure and properties of molecular crystals from first principles. Acc Chem Res 47(11):3266\u20133274. https:\/\/doi.org\/10.1021\/ar500275m","journal-title":"Acc Chem Res"},{"key":"6928_CR13","doi-asserted-by":"publisher","DOI":"10.1063\/1.5014038","author":"X Li","year":"2018","unstructured":"Li X, Curtis FS, Rose T, Schober C, Vazquez-Mayagoitia A, Reuter K et al (2018) Genarris: random generation of molecular crystal structures and fast screening with a Harris approximation. J Chem Phys. https:\/\/doi.org\/10.1063\/1.5014038","journal-title":"J Chem Phys"},{"issue":"5","key":"6928_CR14","doi-asserted-by":"publisher","first-page":"595","DOI":"10.1021\/ar700203k","volume":"41","author":"A Nangia","year":"2008","unstructured":"Nangia A (2008) Conformational polymorphism in organic crystals. Acc Chem Res 41(5):595\u2013604. https:\/\/doi.org\/10.1021\/ar700203k","journal-title":"Acc Chem Res"},{"issue":"33","key":"6928_CR15","doi-asserted-by":"publisher","first-page":"8115","DOI":"10.1021\/acs.jpclett.1c01605","volume":"12","author":"A Hajibabaei","year":"2021","unstructured":"Hajibabaei A, Kim KS (2021) Universal machine learning interatomic potentials: surveying solid electrolytes. J Phys Chem Lett 12(33):8115\u20138120. https:\/\/doi.org\/10.1021\/acs.jpclett.1c01605","journal-title":"J Phys Chem Lett"},{"key":"6928_CR16","doi-asserted-by":"publisher","unstructured":"Focassio B, M. Freitas LP, Schleder GR. Performance assessment of universal machine learning interatomic potentials: challenges and directions for materials\u2019 surfaces. ACS Applied Materials & Interfaces. 2025;17(9):13111\u201321. https:\/\/doi.org\/10.1021\/acsami.4c03815.","DOI":"10.1021\/acsami.4c03815"},{"issue":"3","key":"6928_CR17","doi-asserted-by":"publisher","DOI":"10.1002\/mgea.58","volume":"2","author":"H Yu","year":"2024","unstructured":"Yu H, Giantomassi M, Materzanini G, Wang J, Rignanese G-M (2024) Systematic assessment of various universal machine-learning interatomic potentials. Materials Genome Engineering Advances 2(3):e58. https:\/\/doi.org\/10.1002\/mgea.58","journal-title":"Materials Genome Engineering Advances"},{"key":"6928_CR18","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2020.107810","volume":"261","author":"S Fredericks","year":"2021","unstructured":"Fredericks S, Parrish K, Sayre D, Zhu Q (2021) PyXtal: a Python library for crystal structure generation and symmetry analysis. Comput Phys Commun 261:107810. https:\/\/doi.org\/10.1016\/j.cpc.2020.107810","journal-title":"Comput Phys Commun"},{"key":"6928_CR19","doi-asserted-by":"crossref","unstructured":"Zhang D, Peng A, Cai C, Li W, Zhou Y, Zeng J, et al. A graph neural network for the era of large atomistic models. arXiv preprint arXiv:250601686. 2025. doi:","DOI":"10.21203\/rs.3.rs-7075747\/v1"},{"key":"6928_CR20","doi-asserted-by":"publisher","unstructured":"https:\/\/doi.org\/10.48550\/arXiv.2506.01686","DOI":"10.48550\/arXiv.2506.01686"},{"issue":"46","key":"6928_CR21","doi-asserted-by":"publisher","first-page":"465901","DOI":"10.1088\/1361-648X\/aa8f79","volume":"29","author":"P Giannozzi","year":"2017","unstructured":"Giannozzi P, Andreussi O, Brumme T, Bunau O, Nardelli MB, Calandra M et al (2017) Advanced capabilities for materials modelling with Quantum ESPRESSO. J Phys Condens Matter 29(46):465901. https:\/\/doi.org\/10.1088\/1361-648X\/aa8f79","journal-title":"J Phys Condens Matter"},{"issue":"39","key":"6928_CR22","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984","volume":"21","author":"P Giannozzi","year":"2009","unstructured":"Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C et al (2009) QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys: Condens Matter 21(39):395502. https:\/\/doi.org\/10.1088\/0953-8984","journal-title":"J Phys: Condens Matter"},{"issue":"15","key":"6928_CR23","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344","volume":"132","author":"S Grimme","year":"2010","unstructured":"Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132(15):154104. https:\/\/doi.org\/10.1063\/1.3382344","journal-title":"J Chem Phys"},{"key":"6928_CR24","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2020.110100","volume":"187","author":"Y Wang","year":"2021","unstructured":"Wang Y, Wisesa P, Balasubramanian A, Dwaraknath S, Mueller T (2021) Rapid generation of optimal generalized Monkhorst-Pack grids. Comput Mater Sci 187:110100. https:\/\/doi.org\/10.1016\/j.commatsci.2020.110100","journal-title":"Comput Mater Sci"},{"key":"6928_CR25","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2019.106949","volume":"247","author":"L Himanen","year":"2020","unstructured":"Himanen L, J\u00e4ger MO, Morooka EV, Canova FF, Ranawat YS, Gao DZ et al (2020) DScribe: library of descriptors for machine learning in materials science. Comput Phys Commun 247:106949. https:\/\/doi.org\/10.1016\/j.cpc.2019.106949","journal-title":"Comput Phys Commun"},{"key":"6928_CR26","unstructured":"Arora S, Hu W, Kothari PK. An analysis of the t-SNE algorithm for data visualization. In: S\u00e9bastien B, Vianney P, Philippe R, editors. Proceedings of the 31st Conference On Learning Theory; Proceedings of Machine Learning Research: PMLR; 2018. p. 1455--62."},{"key":"6928_CR27","unstructured":"Maaten Lvd, Hinton G. Visualizing data using t-SNE. Journal of machine learning research. 2008;9(Nov):2579\u2013605."},{"issue":"2065","key":"6928_CR28","doi-asserted-by":"publisher","DOI":"10.1098\/rsta.2015.0202","volume":"374","author":"IT Jolliffe","year":"2016","unstructured":"Jolliffe IT, Cadima J (2016) Principal component analysis: a review and recent developments. Philos Trans R Soc A Math Phys Eng Sci 374(2065):20150202. https:\/\/doi.org\/10.1098\/rsta.2015.0202","journal-title":"Philos Trans R Soc A Math Phys Eng Sci"},{"issue":"48","key":"6928_CR29","doi-asserted-by":"publisher","first-page":"14700","DOI":"10.1002\/ange.201506782","volume":"127","author":"F Bu","year":"2015","unstructured":"Bu F, Duan R, Xie Y, Yi Y, Peng Q, Hu R et al (2015) Unusual aggregation-induced emission of a coumarin derivative as a result of the restriction of an intramolecular twisting motion. Angew Chem 127(48):14700\u201314705. https:\/\/doi.org\/10.1002\/ange.201506782","journal-title":"Angew Chem"},{"issue":"2","key":"6928_CR30","doi-asserted-by":"publisher","first-page":"413","DOI":"10.1103\/PhysRev.126.413","volume":"126","author":"SL Adler","year":"1962","unstructured":"Adler SL (1962) Quantum theory of the dielectric constant in real solids. Phys Rev 126(2):413\u2013420. https:\/\/doi.org\/10.1103\/PhysRev.126.413","journal-title":"Phys Rev"},{"issue":"3","key":"6928_CR31","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202307769","volume":"36","author":"Y Yu","year":"2024","unstructured":"Yu Y, Xiong T, Liu Y-Y, Yang J, Xia J-B, Wei Z (2024) Polarization reversal of group IV\u2013VI semiconductors with pucker-like structure: mechanism dissecting and function demonstration. Adv Mater 36(3):2307769. https:\/\/doi.org\/10.1002\/adma.202307769","journal-title":"Adv Mater"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06928-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-06928-9","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06928-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T08:51:42Z","timestamp":1789721502000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-026-06928-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9]]},"references-count":31,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2026,9]]}},"alternative-id":["6928"],"URL":"https:\/\/doi.org\/10.1007\/s00894-026-06928-9","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9]]},"assertion":[{"value":"28 May 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"25 August 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"1 September 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Conflict of interest","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"343"}}