{"id":"https://openalex.org/W3110513638","doi":"https://doi.org/10.1021/acs.jcim.0c01145","title":"Multiscale Cross-Domain Thermochemical Knowledge-Graph","display_name":"Multiscale Cross-Domain Thermochemical Knowledge-Graph","publication_year":2020,"publication_date":"2020-11-26","ids":{"openalex":"https://openalex.org/W3110513638","doi":"https://doi.org/10.1021/acs.jcim.0c01145","mag":"3110513638","pmid":"https://pubmed.ncbi.nlm.nih.gov/33242243"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c01145","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01145","pdf_url":null,"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":null,"license_id":null,"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","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.17863/cam.70745","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5057821475","display_name":"Sebastian Mosbach","orcid":"https://orcid.org/0000-0001-7018-9433"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]},{"id":"https://openalex.org/I4210106954","display_name":"The Cambridge Centre for Advanced Research and Education in Singapore","ror":"https://ror.org/02f3vh107","country_code":"SG","type":"facility","lineage":["https://openalex.org/I241749","https://openalex.org/I4210106954"]}],"countries":["GB","SG"],"is_corresponding":false,"raw_author_name":"Sebastian Mosbach","raw_affiliation_strings":["Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower #05-05, 1 Create Way, Singapore, 138602","Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0001-7018-9433","affiliations":[{"raw_affiliation_string":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower #05-05, 1 Create Way, Singapore, 138602","institution_ids":["https://openalex.org/I4210106954"]},{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043488962","display_name":"Angiras Menon","orcid":"https://orcid.org/0000-0002-6810-2797"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Angiras Menon","raw_affiliation_strings":["Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087383708","display_name":"Feroz Farazi","orcid":"https://orcid.org/0000-0002-6786-7309"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Feroz Farazi","raw_affiliation_strings":["Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-6786-7309","affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045193749","display_name":"Nenad Krd\u017eavac","orcid":"https://orcid.org/0000-0002-7881-3285"},"institutions":[{"id":"https://openalex.org/I4210106954","display_name":"The Cambridge Centre for Advanced Research and Education in Singapore","ror":"https://ror.org/02f3vh107","country_code":"SG","type":"facility","lineage":["https://openalex.org/I241749","https://openalex.org/I4210106954"]}],"countries":["SG"],"is_corresponding":false,"raw_author_name":"Nenad Krdzavac","raw_affiliation_strings":["Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower #05-05, 1 Create Way, Singapore, 138602"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower #05-05, 1 Create Way, Singapore, 138602","institution_ids":["https://openalex.org/I4210106954"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081489723","display_name":"Xiaochi Zhou","orcid":"https://orcid.org/0000-0002-7123-3835"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Xiaochi Zhou","raw_affiliation_strings":["Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065920425","display_name":"Jethro Akroyd","orcid":"https://orcid.org/0000-0002-2143-8656"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]},{"id":"https://openalex.org/I4210106954","display_name":"The Cambridge Centre for Advanced Research and Education in Singapore","ror":"https://ror.org/02f3vh107","country_code":"SG","type":"facility","lineage":["https://openalex.org/I241749","https://openalex.org/I4210106954"]}],"countries":["GB","SG"],"is_corresponding":false,"raw_author_name":"Jethro Akroyd","raw_affiliation_strings":["Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower #05-05, 1 Create Way, Singapore, 138602","Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-2143-8656","affiliations":[{"raw_affiliation_string":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower #05-05, 1 Create Way, Singapore, 138602","institution_ids":["https://openalex.org/I4210106954"]},{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5062571604","display_name":"Markus Kraft","orcid":"https://orcid.org/0000-0002-4293-8924"},"institutions":[{"id":"https://openalex.org/I172675005","display_name":"Nanyang Technological University","ror":"https://ror.org/02e7b5302","country_code":"SG","type":"education","lineage":["https://openalex.org/I172675005"]},{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]},{"id":"https://openalex.org/I4210106954","display_name":"The Cambridge Centre for Advanced Research and Education in Singapore","ror":"https://ror.org/02f3vh107","country_code":"SG","type":"facility","lineage":["https://openalex.org/I241749","https://openalex.org/I4210106954"]}],"countries":["GB","SG"],"is_corresponding":true,"raw_author_name":"Markus Kraft","raw_affiliation_strings":["Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower #05-05, 1 Create Way, Singapore, 138602","Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom","School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, Singapore, 637459"],"raw_orcid":"https://orcid.org/0000-0002-4293-8924","affiliations":[{"raw_affiliation_string":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower #05-05, 1 Create Way, Singapore, 138602","institution_ids":["https://openalex.org/I4210106954"]},{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, United Kingdom","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, Singapore, 637459","institution_ids":["https://openalex.org/I172675005"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5062571604"],"corresponding_institution_ids":["https://openalex.org/I172675005","https://openalex.org/I241749","https://openalex.org/I4210106954"],"apc_list":null,"apc_paid":null,"fwci":9.6522,"has_fulltext":false,"cited_by_count":31,"citation_normalized_percentile":{"value":0.97695152,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"60","issue":"12","first_page":"6155","last_page":"6166"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9807000160217285,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},"topics":[{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9807000160217285,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},{"id":"https://openalex.org/T10215","display_name":"Semantic Web and Ontologies","score":0.9794999957084656,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9480999708175659,"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/computer-science","display_name":"Computer science","score":0.7323024868965149},{"id":"https://openalex.org/keywords/interoperability","display_name":"Interoperability","score":0.73082435131073},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.5974690914154053},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.575423538684845},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.5444953441619873},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.44316571950912476},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4296780228614807},{"id":"https://openalex.org/keywords/domain-knowledge","display_name":"Domain knowledge","score":0.41578349471092224},{"id":"https://openalex.org/keywords/knowledge-representation-and-reasoning","display_name":"Knowledge representation and reasoning","score":0.41489630937576294},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.19236710667610168},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.139243483543396}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7323024868965149},{"id":"https://openalex.org/C20136886","wikidata":"https://www.wikidata.org/wiki/Q749647","display_name":"Interoperability","level":2,"score":0.73082435131073},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.5974690914154053},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.575423538684845},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.5444953441619873},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.44316571950912476},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4296780228614807},{"id":"https://openalex.org/C207685749","wikidata":"https://www.wikidata.org/wiki/Q2088941","display_name":"Domain knowledge","level":2,"score":0.41578349471092224},{"id":"https://openalex.org/C161301231","wikidata":"https://www.wikidata.org/wiki/Q3478658","display_name":"Knowledge representation and reasoning","level":2,"score":0.41489630937576294},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.19236710667610168},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.139243483543396},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017753","descriptor_name":"Ecosystem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017753","descriptor_name":"Ecosystem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017753","descriptor_name":"Ecosystem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.0c01145","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01145","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:33242243","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33242243","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:www.repository.cam.ac.uk:1810/323288","is_oa":false,"landing_page_url":"https://www.repository.cam.ac.uk/handle/1810/323288","pdf_url":null,"source":{"id":"https://openalex.org/S4306401777","display_name":"Apollo (University of Cambridge)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I241749","host_organization_name":"University of Cambridge","host_organization_lineage":["https://openalex.org/I241749"],"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":"Article"},{"id":"doi:10.17863/cam.70745","is_oa":true,"landing_page_url":"https://doi.org/10.17863/cam.70745","pdf_url":null,"source":{"id":"https://openalex.org/S7407050737","display_name":"Apollo","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.17863/cam.70745","is_oa":true,"landing_page_url":"https://doi.org/10.17863/cam.70745","pdf_url":null,"source":{"id":"https://openalex.org/S7407050737","display_name":"Apollo","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G7105014324","display_name":null,"funder_award_id":"EP/R029369/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7397965833","display_name":"Addressing Challenges Through Effective Utilisation of High Performance Computing - a case for the UK Consortium on Turbulent Reacting Flows (UKCTRF)","funder_award_id":"EP/R029369/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320308269","display_name":"Alexander von Humboldt-Stiftung","ror":"https://ror.org/012kf4317"},{"id":"https://openalex.org/F4320320709","display_name":"National Research Foundation Singapore","ror":"https://ror.org/03cpyc314"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W1223105126","https://openalex.org/W1552847225","https://openalex.org/W1852306145","https://openalex.org/W1975147762","https://openalex.org/W1975702269","https://openalex.org/W1997903375","https://openalex.org/W2006026068","https://openalex.org/W2011010766","https://openalex.org/W2015191210","https://openalex.org/W2030976617","https://openalex.org/W2061459648","https://openalex.org/W2070665593","https://openalex.org/W2072550304","https://openalex.org/W2080635178","https://openalex.org/W2105103777","https://openalex.org/W2114704115","https://openalex.org/W2177317049","https://openalex.org/W2231133841","https://openalex.org/W2277091242","https://openalex.org/W2342689298","https://openalex.org/W2369352720","https://openalex.org/W2605561541","https://openalex.org/W2612130667","https://openalex.org/W2760483653","https://openalex.org/W2883672011","https://openalex.org/W2885743751","https://openalex.org/W2907821098","https://openalex.org/W2913529346","https://openalex.org/W2922994977","https://openalex.org/W2945120351","https://openalex.org/W2947398416","https://openalex.org/W2951672535","https://openalex.org/W2964221236","https://openalex.org/W2973057706","https://openalex.org/W2974468034","https://openalex.org/W2979688781","https://openalex.org/W2994738957","https://openalex.org/W3012638926","https://openalex.org/W3025857904","https://openalex.org/W3026030291","https://openalex.org/W3042315843","https://openalex.org/W3078551422","https://openalex.org/W3135587329","https://openalex.org/W4239696231","https://openalex.org/W4252064021","https://openalex.org/W4254826753","https://openalex.org/W4256256524"],"related_works":["https://openalex.org/W2361280515","https://openalex.org/W1838463810","https://openalex.org/W1972182799","https://openalex.org/W2379516756","https://openalex.org/W2141789708","https://openalex.org/W2126191795","https://openalex.org/W1598613361","https://openalex.org/W1550883778","https://openalex.org/W2162061621","https://openalex.org/W2019058961"],"abstract_inverted_index":{"In":[0],"this":[1,68,163],"paper,":[2],"we":[3,165],"develop":[4],"a":[5,12,84],"set":[6],"of":[7,17,22,38,41,63,72,78,107,110,133,151,176],"software":[8],"agents":[9],"which":[10,74,98],"improve":[11],"knowledge-graph":[13,31,114],"containing":[14],"thermodynamic":[15],"data":[16,92,120],"chemical":[18,24,101],"species":[19],"by":[20,35,70],"means":[21,71],"quantum":[23,100,168],"calculations":[25,102,169],"and":[26,55,80,94,103,122,125,148],"error-canceling":[27],"balanced":[28],"reactions.":[29],"The":[30,96],"represents":[32],"species-associated":[33],"information":[34],"making":[36],"use":[37],"the":[39,47,58,64,76,105,113,173],"principles":[40],"linked":[42],"data,":[43],"as":[44,83],"employed":[45],"in":[46,159,178],"Semantic":[48],"Web,":[49],"where":[50],"concepts":[51,59,79],"correspond":[52,60],"to":[53,61,87],"vertices":[54],"relationships":[56],"between":[57,90,127],"edges":[62],"graph.":[65],"We":[66],"implement":[67],"representation":[69],"ontologies,":[73],"formalize":[75],"definition":[77],"their":[81],"relationships,":[82],"critical":[85],"step":[86],"achieve":[88],"interoperability":[89],"heterogeneous":[91],"formats":[93],"software.":[95],"agents,":[97,153],"conduct":[99],"derive":[104],"estimates":[106],"standard":[108],"enthalpies":[109],"formation,":[111],"update":[112],"with":[115],"newly":[116],"obtained":[117],"results,":[118],"improving":[119],"values,":[121],"adding":[123],"nodes":[124],"connections":[126],"them.":[128],"A":[129],"key":[130],"distinguishing":[131],"feature":[132],"our":[134],"approach":[135],"is":[136],"that":[137],"it":[138],"extends":[139],"an":[140,179],"existing,":[141],"general-purpose":[142],"knowledge-graph,":[143],"called":[144],"J-Park":[145],"Simulator":[146],"(http://theworldavatar.com),":[147],"its":[149],"ecosystem":[150],"autonomous":[152],"thus":[154],"enabling":[155],"seamless":[156],"cross-domain":[157],"applications":[158],"wider":[160],"contexts.":[161],"To":[162],"end,":[164],"demonstrate":[166],"how":[167],"can":[170],"directly":[171],"affect":[172],"atmospheric":[174],"dispersion":[175],"pollutants":[177],"industrial":[180],"emission":[181],"use-case.":[182]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":5}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}