{"id":"https://openalex.org/W2947398416","doi":"https://doi.org/10.1021/acs.jcim.9b00227","title":"An Ontology and Semantic Web Service for Quantum Chemistry Calculations","display_name":"An Ontology and Semantic Web Service for Quantum Chemistry Calculations","publication_year":2019,"publication_date":"2019-05-31","ids":{"openalex":"https://openalex.org/W2947398416","doi":"https://doi.org/10.1021/acs.jcim.9b00227","mag":"2947398416"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b00227","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00227","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"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.17863/cam.40765","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5045193749","display_name":"Nenad Krd\u017eavac","orcid":"https://orcid.org/0000-0002-7881-3285"},"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":"Nenad Krdzavac","raw_affiliation_strings":["Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower, 1 Create Way, Singapore 138602","Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K"],"affiliations":[{"raw_affiliation_string":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower, 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, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","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"]},{"id":"https://openalex.org/I4210150836","display_name":"CMCL Innovations (United Kingdom)","ror":"https://ror.org/049yh6j39","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210150836"]}],"countries":["GB","SG"],"is_corresponding":false,"raw_author_name":"Sebastian Mosbach","raw_affiliation_strings":["CMCL Innovations, Sheraton House, Castle Park, Castle Street, Cambridge, Cambridgeshire CB3 0AX, U.K","Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower, 1 Create Way, Singapore 138602","Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K"],"affiliations":[{"raw_affiliation_string":"CMCL Innovations, Sheraton House, Castle Park, Castle Street, Cambridge, Cambridgeshire CB3 0AX, U.K","institution_ids":["https://openalex.org/I4210150836"]},{"raw_affiliation_string":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower, 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, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058764469","display_name":"Daniel Nurkowski","orcid":"https://orcid.org/0000-0002-4983-8715"},"institutions":[{"id":"https://openalex.org/I4210150836","display_name":"CMCL Innovations (United Kingdom)","ror":"https://ror.org/049yh6j39","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210150836"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Daniel Nurkowski","raw_affiliation_strings":["CMCL Innovations, Sheraton House, Castle Park, Castle Street, Cambridge, Cambridgeshire CB3 0AX, U.K"],"affiliations":[{"raw_affiliation_string":"CMCL Innovations, Sheraton House, Castle Park, Castle Street, Cambridge, Cambridgeshire CB3 0AX, U.K","institution_ids":["https://openalex.org/I4210150836"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064143310","display_name":"Philipp Buerger","orcid":null},"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":"Philipp Buerger","raw_affiliation_strings":["Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K"],"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K","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"]},{"id":"https://openalex.org/I4210150836","display_name":"CMCL Innovations (United Kingdom)","ror":"https://ror.org/049yh6j39","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210150836"]}],"countries":["GB","SG"],"is_corresponding":false,"raw_author_name":"Jethro Akroyd","raw_affiliation_strings":["CMCL Innovations, Sheraton House, Castle Park, Castle Street, Cambridge, Cambridgeshire CB3 0AX, U.K","Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower, 1 Create Way, Singapore 138602","Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K"],"affiliations":[{"raw_affiliation_string":"CMCL Innovations, Sheraton House, Castle Park, Castle Street, Cambridge, Cambridgeshire CB3 0AX, U.K","institution_ids":["https://openalex.org/I4210150836"]},{"raw_affiliation_string":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower, 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, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031067460","display_name":"Jacob W. Martin","orcid":"https://orcid.org/0000-0002-7514-4549"},"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":"Jacob Martin","raw_affiliation_strings":["Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower, 1 Create Way, Singapore 138602","Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K"],"affiliations":[{"raw_affiliation_string":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower, 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, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K","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"]},{"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":"Angiras Menon","raw_affiliation_strings":["Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower, 1 Create Way, Singapore 138602","Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K"],"affiliations":[{"raw_affiliation_string":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower, 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, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K","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"]},{"id":"https://openalex.org/I4210150836","display_name":"CMCL Innovations (United Kingdom)","ror":"https://ror.org/049yh6j39","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210150836"]}],"countries":["GB","SG"],"is_corresponding":true,"raw_author_name":"Markus Kraft","raw_affiliation_strings":["CMCL Innovations, Sheraton House, Castle Park, Castle Street, Cambridge, Cambridgeshire CB3 0AX, U.K","Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower, 1 Create Way, Singapore 138602","Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K","School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, Singapore 637459"],"affiliations":[{"raw_affiliation_string":"CMCL Innovations, Sheraton House, Castle Park, Castle Street, Cambridge, Cambridgeshire CB3 0AX, U.K","institution_ids":["https://openalex.org/I4210150836"]},{"raw_affiliation_string":"Cambridge Centre for Advanced Research and Education in Singapore (CARES), CREATE Tower, 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, West Site, Cambridge, Cambridgeshire CB3 0AS, U.K","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":8,"corresponding_author_ids":["https://openalex.org/A5062571604"],"corresponding_institution_ids":["https://openalex.org/I172675005","https://openalex.org/I241749","https://openalex.org/I4210106954","https://openalex.org/I4210150836"],"apc_list":null,"apc_paid":null,"fwci":11.9051,"has_fulltext":false,"cited_by_count":39,"citation_normalized_percentile":{"value":0.98497443,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"59","issue":"7","first_page":"3154","last_page":"3165"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9965999722480774,"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":0.9965999722480774,"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":0.9961000084877014,"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/T10317","display_name":"Advanced Database Systems and Queries","score":0.9922999739646912,"subfield":{"id":"https://openalex.org/subfields/1705","display_name":"Computer Networks and Communications"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer 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":0.7441720366477966},{"id":"https://openalex.org/keywords/ontology","display_name":"Ontology","score":0.6178524494171143},{"id":"https://openalex.org/keywords/upper-ontology","display_name":"Upper ontology","score":0.5378166437149048},{"id":"https://openalex.org/keywords/murchison-meteorite","display_name":"Murchison meteorite","score":0.5238202214241028},{"id":"https://openalex.org/keywords/interoperability","display_name":"Interoperability","score":0.5011181831359863},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.4939168095588684},{"id":"https://openalex.org/keywords/semantic-web","display_name":"Semantic Web","score":0.4824676811695099},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.47801530361175537},{"id":"https://openalex.org/keywords/semantic-web-rule-language","display_name":"Semantic Web Rule Language","score":0.45987361669540405},{"id":"https://openalex.org/keywords/description-logic","display_name":"Description logic","score":0.43742918968200684},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3508923649787903},{"id":"https://openalex.org/keywords/semantic-web-stack","display_name":"Semantic Web Stack","score":0.3408343493938446},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3188821077346802},{"id":"https://openalex.org/keywords/world-wide-web","display_name":"World Wide Web","score":0.2990166246891022},{"id":"https://openalex.org/keywords/semantic-analytics","display_name":"Semantic analytics","score":0.2905848026275635},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.08977094292640686},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.07666945457458496}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7441720366477966},{"id":"https://openalex.org/C25810664","wikidata":"https://www.wikidata.org/wiki/Q44325","display_name":"Ontology","level":2,"score":0.6178524494171143},{"id":"https://openalex.org/C78726541","wikidata":"https://www.wikidata.org/wiki/Q3882785","display_name":"Upper ontology","level":3,"score":0.5378166437149048},{"id":"https://openalex.org/C161067153","wikidata":"https://www.wikidata.org/wiki/Q1164183","display_name":"Murchison meteorite","level":4,"score":0.5238202214241028},{"id":"https://openalex.org/C20136886","wikidata":"https://www.wikidata.org/wiki/Q749647","display_name":"Interoperability","level":2,"score":0.5011181831359863},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.4939168095588684},{"id":"https://openalex.org/C2129575","wikidata":"https://www.wikidata.org/wiki/Q54837","display_name":"Semantic Web","level":2,"score":0.4824676811695099},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.47801530361175537},{"id":"https://openalex.org/C71695816","wikidata":"https://www.wikidata.org/wiki/Q3478367","display_name":"Semantic Web Rule Language","level":5,"score":0.45987361669540405},{"id":"https://openalex.org/C102993220","wikidata":"https://www.wikidata.org/wiki/Q387196","display_name":"Description logic","level":2,"score":0.43742918968200684},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3508923649787903},{"id":"https://openalex.org/C167379230","wikidata":"https://www.wikidata.org/wiki/Q1026884","display_name":"Semantic Web Stack","level":3,"score":0.3408343493938446},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3188821077346802},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.2990166246891022},{"id":"https://openalex.org/C148792806","wikidata":"https://www.wikidata.org/wiki/Q7449046","display_name":"Semantic analytics","level":4,"score":0.2905848026275635},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.08977094292640686},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.07666945457458496},{"id":"https://openalex.org/C52859227","wikidata":"https://www.wikidata.org/wiki/Q7877","display_name":"Electrochemistry","level":3,"score":0.0},{"id":"https://openalex.org/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.0},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C116862484","wikidata":"https://www.wikidata.org/wiki/Q48361","display_name":"Chondrite","level":3,"score":0.0},{"id":"https://openalex.org/C130635790","wikidata":"https://www.wikidata.org/wiki/Q60186","display_name":"Meteorite","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.9b00227","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00227","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":"pmh:oai:dr.ntu.edu.sg:10356/152277","is_oa":false,"landing_page_url":"https://hdl.handle.net/10356/152277","pdf_url":null,"source":{"id":"https://openalex.org/S4306402609","display_name":"DR-NTU (Nanyang Technological University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I172675005","host_organization_name":"Nanyang Technological University","host_organization_lineage":["https://openalex.org/I172675005"],"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":"Journal Article"},{"id":"pmh:oai:www.repository.cam.ac.uk:1810/293653","is_oa":false,"landing_page_url":"https://www.repository.cam.ac.uk/handle/1810/293653","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.40765","is_oa":true,"landing_page_url":"https://doi.org/10.17863/cam.40765","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.40765","is_oa":true,"landing_page_url":"https://doi.org/10.17863/cam.40765","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":[],"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"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":37,"referenced_works":["https://openalex.org/W1521372188","https://openalex.org/W1667574996","https://openalex.org/W1678959094","https://openalex.org/W1825486258","https://openalex.org/W1843396089","https://openalex.org/W2006026068","https://openalex.org/W2022950330","https://openalex.org/W2033217456","https://openalex.org/W2035184119","https://openalex.org/W2100515808","https://openalex.org/W2125359479","https://openalex.org/W2168120333","https://openalex.org/W2258906726","https://openalex.org/W2261812172","https://openalex.org/W2397678247","https://openalex.org/W2410291230","https://openalex.org/W2560820367","https://openalex.org/W2563593663","https://openalex.org/W2613900957","https://openalex.org/W2623293810","https://openalex.org/W2735093675","https://openalex.org/W2794249534","https://openalex.org/W2797576574","https://openalex.org/W2800168263","https://openalex.org/W2804456147","https://openalex.org/W2883672011","https://openalex.org/W2884098437","https://openalex.org/W2911559684","https://openalex.org/W2979688781","https://openalex.org/W2994738957","https://openalex.org/W3101974058","https://openalex.org/W3137993385","https://openalex.org/W4239696231","https://openalex.org/W4244275182","https://openalex.org/W4251228600","https://openalex.org/W4285719527","https://openalex.org/W6632100726"],"related_works":["https://openalex.org/W118199907","https://openalex.org/W1582258607","https://openalex.org/W2373273392","https://openalex.org/W1560405360","https://openalex.org/W3202202588","https://openalex.org/W2405742406","https://openalex.org/W2040196229","https://openalex.org/W2022988079","https://openalex.org/W2105018603","https://openalex.org/W2012047341"],"abstract_inverted_index":{"The":[0,33],"purpose":[1],"of":[2,43,50,116],"this":[3],"article":[4],"is":[5,64,85],"to":[6,68,134],"present":[7],"an":[8],"ontology,":[9],"termed":[10],"OntoCompChem,":[11],"for":[12,143],"quantum":[13,21,77],"chemistry":[14,22,78],"calculations":[15,146],"as":[16,24,26,83,113],"performed":[17],"by":[18,56],"the":[19,41,47,58,88,101],"Gaussian":[20,139],"software,":[23],"well":[25],"a":[27,106,114,129,141],"semantic":[28,70,136],"web":[29],"service":[30],"named":[31],"MolHub.":[32,148],"OntoCompChem":[34,102],"ontology":[35,103],"has":[36],"been":[37],"developed":[38,65],"based":[39,109],"on":[40,110],"semantics":[42],"concepts":[44],"specified":[45],"in":[46,66,76],"CompChem":[48],"convention":[49],"Chemical":[51],"Markup":[52],"Language":[53],"(CML)":[54],"and":[55,79,82,96,104,140],"extending":[57],"Gainesville":[59],"Core":[60],"(GNVC)":[61],"ontology.":[62],"MolHub":[63],"order":[67],"establish":[69],"interoperability":[71,137],"between":[72,138],"different":[73],"tools":[74],"used":[75],"thermochemistry":[80],"calculations,":[81],"such":[84],"integrated":[86],"into":[87],"J-Park":[89],"Simulator":[90],"(JPS)\u2014a":[91],"multidomain":[92],"interactive":[93],"simulation":[94],"platform":[95],"expert":[97],"system.":[98],"It":[99],"uses":[100],"implements":[105],"formal":[107],"language":[108],"propositional":[111],"logic":[112],"part":[115],"its":[117],"query":[118],"engine,":[119],"which":[120],"verifies":[121],"satisfiability":[122],"through":[123],"reasoning.":[124],"This":[125],"paper":[126],"also":[127],"presents":[128],"NASA":[130],"polynomial":[131],"use-case":[132],"scenario":[133],"demonstrate":[135],"tool":[142],"thermodynamic":[144],"data":[145],"within":[147]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":14},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":1}],"updated_date":"2026-04-02T15:55:50.835912","created_date":"2019-06-07T00:00:00"}