{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,6]],"date-time":"2026-07-06T03:54:33Z","timestamp":1783310073191,"version":"3.54.6"},"reference-count":63,"publisher":"American Chemical Society (ACS)","issue":"8","license":[{"start":{"date-parts":[[2020,6,30]],"date-time":"2020-06-30T00:00:00Z","timestamp":1593475200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,6,30]],"date-time":"2020-06-30T00:00:00Z","timestamp":1593475200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,6,30]],"date-time":"2020-06-30T00:00:00Z","timestamp":1593475200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100006606","name":"Natural Science Foundation of Tianjin City","doi-asserted-by":"publisher","award":["18JCYBJC21400"],"award-info":[{"award-number":["18JCYBJC21400"]}],"id":[{"id":"10.13039\/501100006606","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002338","name":"Ministry of Education of the People's Republic of China","doi-asserted-by":"publisher","award":["63191515"],"award-info":[{"award-number":["63191515"]}],"id":[{"id":"10.13039\/501100002338","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002338","name":"Ministry of Education of the People's Republic of China","doi-asserted-by":"publisher","award":["63191523"],"award-info":[{"award-number":["63191523"]}],"id":[{"id":"10.13039\/501100002338","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002338","name":"Ministry of Education of the People's Republic of China","doi-asserted-by":"publisher","award":["63196021"],"award-info":[{"award-number":["63196021"]}],"id":[{"id":"10.13039\/501100002338","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["72353"],"award-info":[{"award-number":["72353"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["11811530637"],"award-info":[{"award-number":["11811530637"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21702109"],"award-info":[{"award-number":["21702109"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21890722"],"award-info":[{"award-number":["21890722"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2020,8,24]]},"DOI":"10.1021\/acs.jcim.0c00388","type":"journal-article","created":{"date-parts":[[2020,6,30]],"date-time":"2020-06-30T11:05:39Z","timestamp":1593515139000},"page":"3746-3754","source":"Crossref","is-referenced-by-count":86,"title":["General Protocol for the Accurate Prediction of Molecular\n                    <sup>13<\/sup>\n                    C\/\n                    <sup>1<\/sup>\n                    H NMR Chemical Shifts via Machine Learning Augmented DFT"],"prefix":"10.1021","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1290-6972","authenticated-orcid":true,"given":"Peng","family":"Gao","sequence":"first","affiliation":[{"name":"School of Chemistry and Molecular Bioscience, University of Wollongong, Wollongong, NSW 2500, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jun","family":"Zhang","sequence":"additional","affiliation":[{"name":"Physical Sciences Division, Pacific Northwest National Laboratory (PNNL), Richland, Washington 99352, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1218-5976","authenticated-orcid":true,"given":"Qian","family":"Peng","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Elemento-Organic Chemistry, College of Chemistry, Nankai University, Tianjin 300071, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jie","family":"Zhang","sequence":"additional","affiliation":[{"name":"Centre of Chemistry and Chemical Biology, Guangzhou Regenerative Medicine and Health-Guangdong Laboratory, Science Park, Guangzhou 510530, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6028-7021","authenticated-orcid":true,"given":"Vassiliki-Alexandra","family":"Glezakou","sequence":"additional","affiliation":[{"name":"Physical Sciences Division, Pacific Northwest National Laboratory (PNNL), Richland, Washington 99352, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,6,30]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1023\/A:1008392405740"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201601150"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/cr200106v"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1063\/1.1677088"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0305-8"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/cr960017t"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1063\/1.4773016"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200501583"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2008.09.021"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1063\/1.2353830"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/jp2060975"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.7b00321"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1002\/adts.201800148"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.9b01566"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.8b00528"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00153"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1063\/1.4966192"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201703114"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.6b10908"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.8b00913"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1063\/1.5048290"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1039\/C5NR03903G"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.97.195424"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1063\/1.5023671"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b08460"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b00947"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b02717"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b08800"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b03591"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00064"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.8b00551"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b01523"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1039\/C8SC04228D"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.5b01456"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ci700256n"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/ac010737m"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-9-400"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1023\/A:1023060720156"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1007\/s10858-011-9478-4"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1007\/s10858-010-9433-9"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b01006"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-06972-x"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.8b09376"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/0040-4020(80)80168-2"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ci990307l"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/S1093-3263(00)00068-1"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1039\/C8SC03628D"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/jp9916889"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/ci00057a005"},{"key":"ref50\/cit50","unstructured":"Landrum, G. A.\n                      RDKit: Open-Source Cheminformatics Software\n                      http:\/\/www.rdkit.org.https:\/\/github.com\/, 2018."},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/jp810292n"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/jp205508z"},{"key":"ref53\/cit53","unstructured":"Frisch, M. J.; T, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, \u00d6.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.\n                      Gaussian 09\n                      , revision E.01; Gaussian, Inc.: Wallingford CT, 2009."},{"key":"ref54\/cit54","volume-title":"Neural Networks: Tricks of the Trade. Lecture Notes in Computer Science","author":"LeCun Y.","year":"1998"},{"key":"ref55\/cit55","unstructured":"Kingma, D. P.; Ba, J. Adam: A Method for Stochastic Optimization. 2014, arXiv preprint arXiv:1412.6980. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1412.6980."},{"key":"ref56\/cit56","unstructured":"Abadi, M.; Shlens, J.; Yu, Y.; Agarwal, A.; Talwar, K.; Levenberg, J.; Olah, C.; Jozefowicz, R.; Murray, D.; Citro, C. TensorFlow: Large-Scale Machine Learning on Heterogeneous Distributed Systems. 2016, arxiv.org\/abs\/1603.04467. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1603.04467."},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1063\/1.5023802"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.5b00914"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1016\/j.rser.2012.12.022"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1002\/ange.201402133"},{"key":"ref61\/cit61","unstructured":"Staehle, H.; Koeppe, H.; Werner, K. 2150062 A11973."},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1016\/S0957-4166(99)00508-X"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1016\/j.carres.2019.01.011"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00388","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T11:57:33Z","timestamp":1682423853000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00388"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,6,30]]},"references-count":63,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2020,8,24]]}},"alternative-id":["10.1021\/acs.jcim.0c00388"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00388","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.11302295.v1","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,6,30]]}}}