{"id":"https://openalex.org/W6968289690","doi":"https://doi.org/10.5281/zenodo.15622742","title":"Theoretical Exploration of Isomerization Pathways in H2SO4\u00b7HX (X = OH, Cl, Br) Complexes","display_name":"Theoretical Exploration of Isomerization Pathways in H2SO4\u00b7HX (X = OH, Cl, Br) Complexes","publication_year":2025,"publication_date":"2025-06-09","ids":{"openalex":"https://openalex.org/W6968289690","doi":"https://doi.org/10.5281/zenodo.15622742"},"language":"en","primary_location":{"id":"doi:10.5281/zenodo.15622742","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.15622742","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"dataset"},"type":"dataset","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.5281/zenodo.15622742","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Zhang, Qi","orcid":"https://orcid.org/0000-0003-3038-5397"},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Zhang, Qi","raw_affiliation_strings":["Chongqing University"],"affiliations":[{"raw_affiliation_string":"Chongqing University","institution_ids":["https://openalex.org/I158842170"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Song, Kaisheng","orcid":"https://orcid.org/0000-0002-8141-834X"},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Song, Kaisheng","raw_affiliation_strings":["Chongqing University"],"affiliations":[{"raw_affiliation_string":"Chongqing University","institution_ids":["https://openalex.org/I158842170"]}]},{"author_position":"last","author":{"id":null,"display_name":"Li, Jun","orcid":"https://orcid.org/0000-0003-2392-8322"},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]},{"id":"https://openalex.org/I74656192","display_name":"University of G\u00f6ttingen","ror":"https://ror.org/01y9bpm73","country_code":"DE","type":"education","lineage":["https://openalex.org/I74656192"]}],"countries":["CN","DE"],"is_corresponding":false,"raw_author_name":"Li, Jun","raw_affiliation_strings":["Goettingen University","Chongqing University"],"affiliations":[{"raw_affiliation_string":"Goettingen University","institution_ids":["https://openalex.org/I74656192"]},{"raw_affiliation_string":"Chongqing University","institution_ids":["https://openalex.org/I158842170"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I158842170"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":true,"primary_topic":null,"topics":[],"keywords":[{"id":"https://openalex.org/keywords/isomerization","display_name":"Isomerization","score":0.8496000170707703},{"id":"https://openalex.org/keywords/transition-state","display_name":"Transition state","score":0.4896000027656555},{"id":"https://openalex.org/keywords/gaussian","display_name":"Gaussian","score":0.4072999954223633},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.2761000096797943}],"concepts":[{"id":"https://openalex.org/C126661725","wikidata":"https://www.wikidata.org/wiki/Q903420","display_name":"Isomerization","level":3,"score":0.8496000170707703},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5376999974250793},{"id":"https://openalex.org/C89031862","wikidata":"https://www.wikidata.org/wiki/Q906964","display_name":"Transition state","level":3,"score":0.4896000027656555},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4629000127315521},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.4072999954223633},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3070000112056732},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.2761000096797943},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.27469998598098755},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2678999900817871},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.26739999651908875},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2662000060081482},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.2563000023365021}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.5281/zenodo.15622742","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.15622742","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"dataset"}],"best_oa_location":{"id":"doi:10.5281/zenodo.15622742","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.15622742","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"dataset"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"The":[0],"compressed":[1],"archive":[2],"includes":[3],"the":[4,43],"original":[5],"output":[6],"files":[7],"from":[8],"geometry":[9],"optimization,":[10],"IRC":[11],"calculations,":[12],"and":[13,18],"frequency":[14],"calculations":[15],"of":[16,46],"isomers":[17],"transition":[19],"states":[20],"for":[21],"three":[22],"reaction":[23],"systems:":[24],"H\u2082SO\u2084":[25],"+":[26],"HX":[27],"(where":[28],"X":[29],"=":[30],"OH,":[31],"Cl,":[32],"or":[33],"Br).":[34],"Calculations":[35],"were":[36],"carried":[37],"out":[38],"using":[39],"Gaussian":[40],"16":[41],"at":[42],"B3LYP-D3BJ/aug-cc-pVTZ":[44],"level":[45],"theory.":[47]},"counts_by_year":[],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}
