{"id":"https://openalex.org/W7123348094","doi":"https://doi.org/10.3390/data11010018","title":"A Comprehensive Dataset and Workflow for Building Large-Scale, Highly Oxidized Graphene Oxide Models","display_name":"A Comprehensive Dataset and Workflow for Building Large-Scale, Highly Oxidized Graphene Oxide Models","publication_year":2026,"publication_date":"2026-01-13","ids":{"openalex":"https://openalex.org/W7123348094","doi":"https://doi.org/10.3390/data11010018"},"language":"en","primary_location":{"id":"doi:10.3390/data11010018","is_oa":true,"landing_page_url":"https://doi.org/10.3390/data11010018","pdf_url":"https://www.mdpi.com/2306-5729/11/1/18/pdf?version=1768298184","source":{"id":"https://openalex.org/S4210226510","display_name":"Data","issn_l":"2306-5729","issn":["2306-5729"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Data","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2306-5729/11/1/18/pdf?version=1768298184","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5122844819","display_name":"Merve Fedai","orcid":null},"institutions":[{"id":"https://openalex.org/I137902535","display_name":"North Carolina State University","ror":"https://ror.org/04tj63d06","country_code":"US","type":"education","lineage":["https://openalex.org/I137902535"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Merve Fedai","raw_affiliation_strings":["Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695, USA"],"affiliations":[{"raw_affiliation_string":"Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695, USA","institution_ids":["https://openalex.org/I137902535"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051476880","display_name":"Albert L. Kwansa","orcid":"https://orcid.org/0000-0003-2221-3843"},"institutions":[{"id":"https://openalex.org/I137902535","display_name":"North Carolina State University","ror":"https://ror.org/04tj63d06","country_code":"US","type":"education","lineage":["https://openalex.org/I137902535"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Albert L. Kwansa","raw_affiliation_strings":["Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695, USA"],"affiliations":[{"raw_affiliation_string":"Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695, USA","institution_ids":["https://openalex.org/I137902535"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5046770281","display_name":"Yaroslava G. Yingling","orcid":"https://orcid.org/0000-0002-8557-9992"},"institutions":[{"id":"https://openalex.org/I137902535","display_name":"North Carolina State University","ror":"https://ror.org/04tj63d06","country_code":"US","type":"education","lineage":["https://openalex.org/I137902535"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Yaroslava G. Yingling","raw_affiliation_strings":["Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695, USA"],"affiliations":[{"raw_affiliation_string":"Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695, USA","institution_ids":["https://openalex.org/I137902535"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5046770281"],"corresponding_institution_ids":["https://openalex.org/I137902535"],"apc_list":{"value":1600,"currency":"CHF","value_usd":1732},"apc_paid":{"value":1600,"currency":"CHF","value_usd":1732},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0850708,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"11","issue":"1","first_page":"18","last_page":"18"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.40790000557899475,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.40790000557899475,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12627","display_name":"Graphene and Nanomaterials Applications","score":0.11500000208616257,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10083","display_name":"Graphene research and applications","score":0.11150000244379044,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/workflow","display_name":"Workflow","score":0.801800012588501},{"id":"https://openalex.org/keywords/graphene","display_name":"Graphene","score":0.6873000264167786},{"id":"https://openalex.org/keywords/scripting-language","display_name":"Scripting language","score":0.6783000230789185},{"id":"https://openalex.org/keywords/oxide","display_name":"Oxide","score":0.6079999804496765},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.585099995136261},{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.5791000127792358},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5074999928474426},{"id":"https://openalex.org/keywords/protocol","display_name":"Protocol (science)","score":0.4819999933242798}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.801800012588501},{"id":"https://openalex.org/C30080830","wikidata":"https://www.wikidata.org/wiki/Q169917","display_name":"Graphene","level":2,"score":0.6873000264167786},{"id":"https://openalex.org/C61423126","wikidata":"https://www.wikidata.org/wiki/Q187432","display_name":"Scripting language","level":2,"score":0.6783000230789185},{"id":"https://openalex.org/C2779851234","wikidata":"https://www.wikidata.org/wiki/Q50690","display_name":"Oxide","level":2,"score":0.6079999804496765},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5940999984741211},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.585099995136261},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.5791000127792358},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.5572999715805054},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5074999928474426},{"id":"https://openalex.org/C2780385302","wikidata":"https://www.wikidata.org/wiki/Q367158","display_name":"Protocol (science)","level":3,"score":0.4819999933242798},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3555000126361847},{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.3476000130176544},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.3262999951839447},{"id":"https://openalex.org/C115051666","wikidata":"https://www.wikidata.org/wiki/Q6522493","display_name":"Ranging","level":2,"score":0.3260999917984009},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.3181999921798706},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.2921000123023987},{"id":"https://openalex.org/C2984968299","wikidata":"https://www.wikidata.org/wiki/Q1077784","display_name":"Software tool","level":3,"score":0.28060001134872437},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.2694000005722046},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.2644999921321869},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.25940001010894775},{"id":"https://openalex.org/C201995342","wikidata":"https://www.wikidata.org/wiki/Q682496","display_name":"Systems engineering","level":1,"score":0.25929999351501465},{"id":"https://openalex.org/C2780357685","wikidata":"https://www.wikidata.org/wiki/Q154357","display_name":"Nano-","level":2,"score":0.2587999999523163},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.25699999928474426}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.3390/data11010018","is_oa":true,"landing_page_url":"https://doi.org/10.3390/data11010018","pdf_url":"https://www.mdpi.com/2306-5729/11/1/18/pdf?version=1768298184","source":{"id":"https://openalex.org/S4210226510","display_name":"Data","issn_l":"2306-5729","issn":["2306-5729"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Data","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:02c4ab5986394a26a63f0bf2a46fbe3d","is_oa":true,"landing_page_url":"https://doaj.org/article/02c4ab5986394a26a63f0bf2a46fbe3d","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Data, Vol 11, Iss 1, p 18 (2026)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.3390/data11010018","is_oa":true,"landing_page_url":"https://doi.org/10.3390/data11010018","pdf_url":"https://www.mdpi.com/2306-5729/11/1/18/pdf?version=1768298184","source":{"id":"https://openalex.org/S4210226510","display_name":"Data","issn_l":"2306-5729","issn":["2306-5729"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Data","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G7922496281","display_name":null,"funder_award_id":"NNF22SA0078767","funder_id":"https://openalex.org/F4320325957","funder_display_name":"Novo Nordisk Fonden"}],"funders":[{"id":"https://openalex.org/F4320325957","display_name":"Novo Nordisk Fonden","ror":"https://ror.org/04txyc737"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7123348094.pdf","grobid_xml":"https://content.openalex.org/works/W7123348094.grobid-xml"},"referenced_works_count":13,"referenced_works":["https://openalex.org/W1978323476","https://openalex.org/W2029667189","https://openalex.org/W2068478686","https://openalex.org/W2117100297","https://openalex.org/W2123830103","https://openalex.org/W2602187371","https://openalex.org/W2803095774","https://openalex.org/W2941870743","https://openalex.org/W3087568317","https://openalex.org/W3201073812","https://openalex.org/W4313612973","https://openalex.org/W4408928856","https://openalex.org/W4412727004"],"related_works":[],"abstract_inverted_index":{"Graphene":[0],"(GRA)":[1],"and":[2,14,22,30,40,50,92,122,130,160,167,174],"graphene":[3],"oxide":[4],"(GO)":[5],"have":[6],"drawn":[7],"significant":[8],"attention":[9],"in":[10,28],"materials":[11],"science,":[12],"chemistry,":[13],"nanotechnology":[15],"because":[16],"of":[17,25,38,47,141,172],"their":[18],"tunable":[19],"physicochemical":[20],"properties":[21],"wide":[23],"range":[24],"potential":[26],"uses":[27],"biomedical":[29],"environmental":[31],"applications.":[32],"Building":[33],"reliable,":[34],"large-scale":[35],"molecular":[36,45,178,181],"models":[37,179],"GRA":[39],"GO":[41,102,146,177],"is":[42],"essential":[43],"for":[44,98,180],"simulations":[46],"wetting,":[48],"adsorption,":[49],"catalytic":[51],"behavior.":[52],"However,":[53],"current":[54],"methods":[55],"often":[56],"struggle":[57],"to":[58,109,126,151],"generate":[59],"large,":[60],"chemically":[61,175],"consistent":[62],"sheets":[63],"at":[64],"high":[65],"oxidation":[66,105],"levels.":[67],"In":[68],"addition,":[69],"the":[70,165],"resulting":[71],"structures":[72,103],"are":[73],"frequently":[74],"incompatible":[75],"across":[76],"different":[77],"simulation":[78],"packages.":[79],"This":[80],"work":[81],"introduces":[82],"a":[83,114,170],"step-by-step":[84],"protocol":[85,168],"with":[86,104,120],"custom":[87],"Tool":[88],"Command":[89],"Language":[90],"(Tcl)":[91],"modified":[93],"Python":[94],"version":[95],"3.12":[96],"scripts":[97],"building":[99],"large-scale,":[100],"AMBER-compatible":[101],"levels":[106],"from":[107,149],"0%":[108],"68%.":[110],"The":[111,134],"workflow":[112],"applies":[113],"systematic":[115],"surface":[116],"modification":[117],"strategy":[118],"combined":[119],"post-processing":[121],"atom-type":[123],"assignment":[124],"routines":[125],"ensure":[127],"chemical":[128],"accuracy":[129],"force":[131],"field":[132],"consistency.":[133],"dataset":[135,166],"includes":[136],"fifteen":[137],"MOL2":[138],"format":[139],"files":[140],"20":[142,144],"\u00d7":[143],"nm2":[145],"sheets,":[147],"ranging":[148],"pristine":[150],"highly":[152],"oxidized":[153],"surfaces,":[154],"each":[155],"validated":[156],"through":[157],"oxidation-ratio":[158],"analysis":[159],"structural":[161],"integrity":[162],"checks.":[163],"Together,":[164],"provide":[169],"design":[171],"scalable":[173],"reliable":[176],"dynamics":[182],"simulations.":[183]},"counts_by_year":[],"updated_date":"2026-04-09T08:11:56.329763","created_date":"2026-01-14T00:00:00"}