{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,9]],"date-time":"2026-05-09T18:48:52Z","timestamp":1778352532538,"version":"3.51.4"},"reference-count":69,"publisher":"American Chemical Society (ACS)","issue":"22","license":[{"start":{"date-parts":[[2025,5,29]],"date-time":"2025-05-29T00:00:00Z","timestamp":1748476800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100006228","name":"Oak Ridge National Laboratory","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100006228","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["FWP 81462"],"award-info":[{"award-number":["FWP 81462"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006210","name":"Workforce Development for Teachers and Scientists","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100006210","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["ACS Omega"],"published-print":{"date-parts":[[2025,6,10]]},"DOI":"10.1021\/acsomega.5c02620","type":"journal-article","created":{"date-parts":[[2025,5,29]],"date-time":"2025-05-29T12:15:23Z","timestamp":1748520923000},"page":"23663-23672","source":"Crossref","is-referenced-by-count":2,"title":["Computational Investigation of a CO<sub>2<\/sub> Conversion Strategy via Diels\u2013Alder Reaction in a Carbon Capture Solvent"],"prefix":"10.1021","volume":"10","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7530-2378","authenticated-orcid":true,"given":"Difan","family":"Zhang","sequence":"first","affiliation":[{"name":"Physical and Computational Sciences Directorate","place":["Richland, United States"]},{"name":"Pacific Northwest National Laboratory","place":["Richland, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3721-6131","authenticated-orcid":true,"given":"Melissa T.","family":"Manetsch","sequence":"additional","affiliation":[{"name":"Physical and Computational Sciences Directorate","place":["Richland, United States"]},{"name":"Pacific Northwest National Laboratory","place":["Richland, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1101-3160","authenticated-orcid":true,"given":"Sarah I.","family":"Allec","sequence":"additional","affiliation":[{"name":"Physical and Computational Sciences Directorate","place":["Richland, United States"]},{"name":"Pacific Northwest National Laboratory","place":["Richland, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2114-1238","authenticated-orcid":true,"given":"Loukas","family":"Kollias","sequence":"additional","affiliation":[{"name":"Physical and Computational Sciences Directorate","place":["Richland, United States"]},{"name":"Pacific Northwest National Laboratory","place":["Richland, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1947-0478","authenticated-orcid":true,"given":"Roger","family":"Rousseau","sequence":"additional","affiliation":[{"name":"Chemical Sciences Division, Physical Sciences Directory","place":["Oak Ridge, United States"]},{"name":"Oak Ridge National Laboratory","place":["Oak Ridge, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5529-526X","authenticated-orcid":true,"given":"David J.","family":"Heldebrant","sequence":"additional","affiliation":[{"name":"Physical and Computational Sciences Directorate","place":["Richland, United States"]},{"name":"Pacific Northwest National Laboratory","place":["Richland, United States"]},{"name":"Energy Processes and Materials, Energy and Environment Directorate","place":["Richland, United States"]},{"name":"Pacific Northwest National Laboratory","place":["Richland, United States"]},{"name":"Chemical Engineering and Bioengineering","place":["Pullman, United States"]},{"name":"Washington State University","place":["Pullman, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6028-7021","authenticated-orcid":true,"given":"Vassiliki-Alexandra","family":"Glezakou","sequence":"additional","affiliation":[{"name":"Chemical Sciences Division, Physical Sciences Directory","place":["Oak Ridge, United States"]},{"name":"Oak Ridge National Laboratory","place":["Oak Ridge, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2025,5,29]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/am507465f"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/S1750-5836(07)00094-1"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.rser.2014.07.093"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.cherd.2010.11.005"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/cr4002758"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.201700782"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.cattod.2009.08.015"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.3390\/nano11123265"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-8545(98)00171-4"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1039\/c2ob06908c"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/ja2093579"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1038\/natrevmats.2017.45"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00400"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/cssc.202101590"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1039\/D2SC00220E"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1039\/C8CY00997J"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/cr300463y"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.cofs.2020.09.010"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/bm034247a"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.9b00498"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.7b00963"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.8b01676"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.0c02963"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1039\/D0GC03009K"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.6b00395"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1039\/D0EE02585B"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/cssc.202000724"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1186\/1752-153X-7-171"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ja00326a036"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/jacsau.2c00085"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/anie.198007791"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/cr60214a001"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ja00283a038"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00623"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.4c03131"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP02978B"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201806920"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-15599-w"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201914582"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b12186"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/jo051832o"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/jo980795g"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202300345"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1099-0690(199812)1998:12<2885::AID-EJOC2885>3.0.CO;2-L"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"key":"ref46\/cit46","unstructured":"Landrum, G., RDKIT: Cheminformatics and machine-learning software in C++ and Python, For the originating project, see https:\/\/www.rdkit.org\/, 2020."},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1063\/5.0004608"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1493"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00118"},{"key":"ref54\/cit54","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1002\/cssc.202002111"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1039\/D0RA04318D"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ja01623a058"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/ja00222a022"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2401.00096"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2312.15211"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1063\/5.0155322"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01176"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00395"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201809217"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/ja408437u"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202101809"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1016\/j.tet.2010.12.053"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1016\/j.tetlet.2016.11.008"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1039\/C4OB00856A"}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.5c02620","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.5c02620","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,10]],"date-time":"2025-06-10T13:14:41Z","timestamp":1749561281000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acsomega.5c02620"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,5,29]]},"references-count":69,"journal-issue":{"issue":"22","published-print":{"date-parts":[[2025,6,10]]}},"alternative-id":["10.1021\/acsomega.5c02620"],"URL":"https:\/\/doi.org\/10.1021\/acsomega.5c02620","relation":{},"ISSN":["2470-1343","2470-1343"],"issn-type":[{"value":"2470-1343","type":"print"},{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,5,29]]}}}