{"id":"https://openalex.org/W2941870743","doi":"https://doi.org/10.1021/acs.jcim.9b00114","title":"Modeling Nanostructure in Graphene Oxide: Inhomogeneity and the Percolation Threshold","display_name":"Modeling Nanostructure in Graphene Oxide: Inhomogeneity and the Percolation Threshold","publication_year":2019,"publication_date":"2019-04-24","ids":{"openalex":"https://openalex.org/W2941870743","doi":"https://doi.org/10.1021/acs.jcim.9b00114","mag":"2941870743","pmid":"https://pubmed.ncbi.nlm.nih.gov/31018633"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b00114","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00114","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00114","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00114","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5009364332","display_name":"Robert C. Sinclair","orcid":"https://orcid.org/0000-0003-0418-6415"},"institutions":[{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Robert C. Sinclair","raw_affiliation_strings":["Centre for Computational Science, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0003-0418-6415","affiliations":[{"raw_affiliation_string":"Centre for Computational Science, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom","institution_ids":["https://openalex.org/I45129253"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5066453821","display_name":"Peter V. Coveney","orcid":"https://orcid.org/0000-0002-8787-7256"},"institutions":[{"id":"https://openalex.org/I45129253","display_name":"University College London","ror":"https://ror.org/02jx3x895","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I45129253"]},{"id":"https://openalex.org/I887064364","display_name":"University of Amsterdam","ror":"https://ror.org/04dkp9463","country_code":"NL","type":"education","lineage":["https://openalex.org/I887064364"]}],"countries":["GB","NL"],"is_corresponding":false,"raw_author_name":"Peter V. Coveney","raw_affiliation_strings":["Centre for Computational Science, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom","Computational Science Laboratory, Institute for Informatics, Faculty of Science, University of Amsterdam, Amsterdam 1098XH, The Netherlands"],"raw_orcid":"https://orcid.org/0000-0002-8787-7256","affiliations":[{"raw_affiliation_string":"Centre for Computational Science, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom","institution_ids":["https://openalex.org/I45129253"]},{"raw_affiliation_string":"Computational Science Laboratory, Institute for Informatics, Faculty of Science, University of Amsterdam, Amsterdam 1098XH, The Netherlands","institution_ids":["https://openalex.org/I887064364"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5009364332"],"corresponding_institution_ids":["https://openalex.org/I45129253"],"apc_list":null,"apc_paid":null,"fwci":3.3705,"has_fulltext":false,"cited_by_count":77,"citation_normalized_percentile":{"value":0.93437293,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"59","issue":"6","first_page":"2741","last_page":"2745"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10083","display_name":"Graphene research and applications","score":1.0,"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/T10083","display_name":"Graphene research and applications","score":1.0,"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":0.998199999332428,"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/T10018","display_name":"Advancements in Battery Materials","score":0.9972000122070312,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/graphene","display_name":"Graphene","score":0.9380428791046143},{"id":"https://openalex.org/keywords/oxide","display_name":"Oxide","score":0.7698110342025757},{"id":"https://openalex.org/keywords/nanostructure","display_name":"Nanostructure","score":0.679394543170929},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.6419976949691772},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.5661914348602295},{"id":"https://openalex.org/keywords/percolation","display_name":"Percolation (cognitive psychology)","score":0.5590556859970093},{"id":"https://openalex.org/keywords/percolation-threshold","display_name":"Percolation threshold","score":0.5313786864280701},{"id":"https://openalex.org/keywords/amorphous-solid","display_name":"Amorphous solid","score":0.49754002690315247},{"id":"https://openalex.org/keywords/carbon-fibers","display_name":"Carbon fibers","score":0.46942073106765747},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.4061427712440491},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.19402295351028442},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.15924498438835144},{"id":"https://openalex.org/keywords/electrical-resistivity-and-conductivity","display_name":"Electrical resistivity and conductivity","score":0.07850217819213867},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.07817986607551575},{"id":"https://openalex.org/keywords/composite-material","display_name":"Composite material","score":0.068509042263031}],"concepts":[{"id":"https://openalex.org/C30080830","wikidata":"https://www.wikidata.org/wiki/Q169917","display_name":"Graphene","level":2,"score":0.9380428791046143},{"id":"https://openalex.org/C2779851234","wikidata":"https://www.wikidata.org/wiki/Q50690","display_name":"Oxide","level":2,"score":0.7698110342025757},{"id":"https://openalex.org/C186187911","wikidata":"https://www.wikidata.org/wiki/Q1093894","display_name":"Nanostructure","level":2,"score":0.679394543170929},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6419976949691772},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.5661914348602295},{"id":"https://openalex.org/C2780457167","wikidata":"https://www.wikidata.org/wiki/Q17156484","display_name":"Percolation (cognitive psychology)","level":2,"score":0.5590556859970093},{"id":"https://openalex.org/C2729557","wikidata":"https://www.wikidata.org/wiki/Q7167170","display_name":"Percolation threshold","level":3,"score":0.5313786864280701},{"id":"https://openalex.org/C56052488","wikidata":"https://www.wikidata.org/wiki/Q103382","display_name":"Amorphous solid","level":2,"score":0.49754002690315247},{"id":"https://openalex.org/C140205800","wikidata":"https://www.wikidata.org/wiki/Q5860","display_name":"Carbon fibers","level":3,"score":0.46942073106765747},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4061427712440491},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.19402295351028442},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.15924498438835144},{"id":"https://openalex.org/C69990965","wikidata":"https://www.wikidata.org/wiki/Q65402698","display_name":"Electrical resistivity and conductivity","level":2,"score":0.07850217819213867},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.07817986607551575},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.068509042263031},{"id":"https://openalex.org/C104779481","wikidata":"https://www.wikidata.org/wiki/Q50707","display_name":"Composite number","level":2,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C169760540","wikidata":"https://www.wikidata.org/wiki/Q207011","display_name":"Neuroscience","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D006108","descriptor_name":"Graphite","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006108","descriptor_name":"Graphite","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006108","descriptor_name":"Graphite","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D049329","descriptor_name":"Nanostructures","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D049329","descriptor_name":"Nanostructures","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D049329","descriptor_name":"Nanostructures","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.9b00114","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00114","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00114","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:31018633","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31018633","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:eprints.ucl.ac.uk.OAI2:10074148","is_oa":false,"landing_page_url":"https://discovery.ucl.ac.uk/id/eprint/10074148/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400024","display_name":"UCL Discovery (University College London)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I45129253","host_organization_name":"University College London","host_organization_lineage":["https://openalex.org/I45129253"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling , 59      (2019)","raw_type":"Article"},{"id":"pmh:oai:europepmc.org:5779766","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/6593394","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.9b00114","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00114","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00114","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2045788895","display_name":"UK Consortium on Mesoscale Engineering Sciences (UKCOMES)","funder_award_id":"EP/L00030X/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4751909915","display_name":null,"funder_award_id":"EP/L00030X/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2941870743.pdf"},"referenced_works_count":24,"referenced_works":["https://openalex.org/W1976130042","https://openalex.org/W1976792174","https://openalex.org/W1987439499","https://openalex.org/W1989119356","https://openalex.org/W1990333208","https://openalex.org/W2025118270","https://openalex.org/W2025358063","https://openalex.org/W2040862857","https://openalex.org/W2044700398","https://openalex.org/W2075356879","https://openalex.org/W2101234009","https://openalex.org/W2110757989","https://openalex.org/W2117100297","https://openalex.org/W2125203621","https://openalex.org/W2132112416","https://openalex.org/W2134547952","https://openalex.org/W2135479172","https://openalex.org/W2140746165","https://openalex.org/W2147875763","https://openalex.org/W2161263580","https://openalex.org/W2519215804","https://openalex.org/W3209072297","https://openalex.org/W3210035532","https://openalex.org/W4233194460"],"related_works":["https://openalex.org/W2086354835","https://openalex.org/W2078697937","https://openalex.org/W2052206812","https://openalex.org/W2012801313","https://openalex.org/W1985161823","https://openalex.org/W2157530871","https://openalex.org/W1617582270","https://openalex.org/W2146411576","https://openalex.org/W2021404574","https://openalex.org/W2147024390"],"abstract_inverted_index":{"Graphene":[0],"oxide":[1,100],"(GO)":[2],"is":[3,45,51,83,189,218],"an":[4,219],"amorphous":[5],"2D":[6],"material,":[7],"which":[8],"has":[9,61],"found":[10],"widespread":[11],"use":[12],"in":[13,80,143,162],"the":[14,29,40,56,78,121,133,163,168,184,207,211],"fields":[15],"of":[16,31,42,73,124,136,153,201,206,214,223],"chemistry,":[17],"physics,":[18],"and":[19,37,59,110,130,138,156,225],"materials":[20],"science":[21],"due":[22,66],"to":[23,26,35,55,64,67,97,120,186],"its":[24,49,68],"similarity":[25],"graphene":[27,99,140,215],"with":[28],"benefit":[30],"being":[32,53],"far":[33],"easier":[34],"synthesize":[36],"process.":[38],"However,":[39],"standard":[41,123],"GO":[43,74,154,229],"characterization":[44],"very":[46],"poor":[47],"because":[48],"structure":[50,155],"irregular,":[52],"sensitive":[54],"preparation":[57],"method,":[58],"it":[60],"a":[62,94,117,159,172,177,193],"propensity":[63],"transform":[65],"reactive":[69],"nature.":[70],"Atomistic":[71],"simulations":[72,82],"are":[75],"common,":[76],"but":[77],"nanostructure":[79],"these":[81],"often":[84],"based":[85,107],"on":[86,108],"little":[87],"evidence":[88],"or":[89,210],"thought.":[90],"We":[91],"have":[92],"written":[93],"computer":[95],"program":[96],"generate":[98],"nanostructures":[101],"for":[102,231],"general":[103],"purpose":[104],"atomistic":[105],"simulation":[106],"theoretical":[109],"experimental":[111],"evidence.":[112],"The":[113],"structures":[114],"generated":[115],"offer":[116],"significant":[118],"improvement":[119],"current":[122],"randomly":[125],"placed":[126],"oxidized":[127,137,169],"functional":[128],"groups":[129],"successfully":[131],"recreate":[132],"two-phase":[134],"nature":[135],"unoxidized":[139],"domains":[141],"observed":[142],"microscopy":[144],"experiments.":[145],"Using":[146],"this":[147],"model,":[148],"we":[149,180],"reveal":[150],"new":[151],"features":[152],"predict":[157],"that":[158],"critical":[160],"point":[161],"oxidation":[164,208,224],"reaction":[165],"exists":[166],"as":[167],"region":[170],"reaches":[171],"percolation":[173],"threshold.":[174],"Even":[175],"by":[176],"conservative":[178],"estimate,":[179],"show":[181],"that,":[182],"if":[183],"carbon":[185],"oxygen":[187],"ratio":[188],"kept":[190],"above":[191],"6,":[192],"continuous":[194],"aromatic":[195],"network":[196],"will":[197],"remain,":[198],"preserving":[199],"many":[200,232],"graphene's":[202],"desirable":[203],"properties,":[204],"irrespective":[205],"method":[209],"size":[212],"distribution":[213],"sheets.":[216],"This":[217],"experimentally":[220],"achievable":[221],"degree":[222],"should":[226],"aid":[227],"better":[228],"synthesis":[230],"applications.":[233]},"counts_by_year":[{"year":2026,"cited_by_count":8},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":12},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":23},{"year":2021,"cited_by_count":9},{"year":2020,"cited_by_count":6}],"updated_date":"2026-07-06T08:01:05.025921","created_date":"2025-10-10T00:00:00"}
