{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,2]],"date-time":"2025-11-02T20:05:06Z","timestamp":1762113906734,"version":"3.37.3"},"reference-count":47,"publisher":"American Chemical Society (ACS)","issue":"2","license":[{"start":{"date-parts":[[2022,1,13]],"date-time":"2022-01-13T00:00:00Z","timestamp":1642032000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,1,13]],"date-time":"2022-01-13T00:00:00Z","timestamp":1642032000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,1,13]],"date-time":"2022-01-13T00:00:00Z","timestamp":1642032000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100006120","name":"DOE Office of Fossil Energy","doi-asserted-by":"crossref","award":["Institute for the Design of Advanced Energy System"],"award-info":[{"award-number":["Institute for the Design of Advanced Energy System"]}],"id":[{"id":"10.13039\/100006120","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,1,24]]},"DOI":"10.1021\/acs.jcim.1c00984","type":"journal-article","created":{"date-parts":[[2022,1,13]],"date-time":"2022-01-13T14:58:50Z","timestamp":1642085930000},"page":"295-308","source":"Crossref","is-referenced-by-count":3,"title":["MatOpt: A Python Package for Nanomaterials Design Using Discrete Optimization"],"prefix":"10.1021","volume":"62","author":[{"given":"Christopher L.","family":"Hanselman","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2868-1728","authenticated-orcid":true,"given":"Xiangyu","family":"Yin","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7378-5625","authenticated-orcid":true,"given":"David C.","family":"Miller","sequence":"additional","affiliation":[{"name":"National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5779-2510","authenticated-orcid":true,"given":"Chrysanthos E.","family":"Gounaris","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2022,1,13]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/nature04166"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200802248"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5b04641"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1002\/smll.201900975"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1039\/C7NR06969C"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1039\/C8CS00336J"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.121"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-matsci-070218-010143"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.coelec.2018.09.002"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1063\/1.4812323"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1007\/s11837-013-0755-4"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2012.02.005"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmat.2017.08.002"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.6b01254"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms14621"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.7b01648"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/aic.16198"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00386"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201402958"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.2226"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1126\/science.aab3501"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1039\/C9NA00252A"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1038\/s41557-019-0247-4"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/aic.15359"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.9b08431"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-444-64241-7.50405-5"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.compchemeng.2019.03.033"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1039\/C9ME00108E"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1039\/D1ME00027F"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.coche.2021.100726"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.8b03513"},{"key":"ref32\/cit32","unstructured":"National Energy Technology\nLaboratory, Institute for the\nDesign of Advanced Energy Systems (IDAES). www.idaes.org\/download\/."},{"key":"ref33\/cit33","unstructured":"IDAES PSE framework documentation. https:\/\/idaes-pse.readthedocs.io\/en\/stable\/getting_started\/index.html."},{"key":"ref34\/cit34","unstructured":"MatOpt documentation. https:\/\/idaes-pse.readthedocs.io\/en\/stable\/user_guide\/modeling_extensions\/matopt\/index.html."},{"key":"ref35\/cit35","unstructured":"MatOpt use cases. https:\/\/idaes.github.io\/examples-pse\/latest\/Examples\/MatOpt\/index.html."},{"key":"ref36\/cit36","unstructured":"Gropp, W.; Mor\u00e9, J. J. Optimization Environments and the NEOS Server.  Approximation Theory and Optimization, Buhman, M. D., Iserles, A., Eds. Cambridge University Press, 1997; pp 167\u2013182."},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1109\/99.714603"},{"key":"ref38\/cit38","first-page":"cs\/0107034","volume-title":"arXiv.org","author":"Dolan E. D.","year":"2001"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1088\/1361-648X\/aa680e"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2012.10.028"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1006\/jcph.1995.1039"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1007\/s12532-011-0026-8"},{"key":"ref43\/cit43","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-319-58821-6","volume-title":"Pyomo-optimization modeling in python","volume":"67","author":"Hart W. E.","year":"2017"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.iecr.8b04801"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.28.665"},{"key":"ref46\/cit46","volume-title":"A guide to NumPy","volume":"1","author":"Oliphant T. E.","year":"2006"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c00984","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c00984","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T00:20:07Z","timestamp":1682554807000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c00984"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,1,13]]},"references-count":47,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2022,1,24]]}},"alternative-id":["10.1021\/acs.jcim.1c00984"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c00984","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2022,1,13]]}}}