{"id":"https://openalex.org/W7167489079","doi":"https://doi.org/10.5281/zenodo.21216651","title":"Sulfonamide Frontier-Orbital Heterogeneity: Reproducible Electronic-Structure Data and Robustness Analyses","display_name":"Sulfonamide Frontier-Orbital Heterogeneity: Reproducible Electronic-Structure Data and Robustness Analyses","publication_year":2026,"publication_date":"2026-07-06","ids":{"openalex":"https://openalex.org/W7167489079","doi":"https://doi.org/10.5281/zenodo.21216651"},"language":"en","primary_location":{"id":"doi:10.5281/zenodo.21216651","doi":"https://doi.org/10.5281/zenodo.21216651","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.21216651","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,"listed_in":[],"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"},"volume":null,"type":"dataset","is_traditional":false,"indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.5281/zenodo.21216651","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5117014779","display_name":"Ahmet G\u00fcne\u015f","orcid":"https://orcid.org/0000-0003-0966-4025","observed_orcids":["https://orcid.org/0000-0003-0966-4025"]},"institutions":[{"id":"https://openalex.org/I157637111","display_name":"Naval Academy","ror":"https://ror.org/05syseh24","country_code":"TR","type":"education","lineage":["https://openalex.org/I157637111"]},{"id":"https://openalex.org/I4210098942","display_name":"Milli Savunma \u00dcniversitesi","ror":"https://ror.org/010t24d82","country_code":"TR","type":"education","lineage":["https://openalex.org/I4210098942"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Gunes, Ahmet","raw_affiliation_strings":["National Defence University, Turkish Naval Academy, Department of Basic Sciences, Tuzla, Istanbul, T\u00fcrkiye"],"raw_orcid":"https://orcid.org/0000-0003-0966-4025","affiliations":[{"raw_affiliation_string":"National Defence University, Turkish Naval Academy, Department of Basic Sciences, Tuzla, Istanbul, T\u00fcrkiye","institution_ids":["https://openalex.org/I157637111","https://openalex.org/I4210098942"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5117014779"],"corresponding_institution_ids":["https://openalex.org/I157637111","https://openalex.org/I4210098942"],"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":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.989300012588501,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.989300012588501,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.003100000089034438,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.0017999999690800905,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/sulfonamides","display_name":"sulfonamides","score":0.984000027179718},{"id":"https://openalex.org/keywords/dapsone","display_name":"dapsone","score":0.996999979019165},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.824999988079071},{"id":"https://openalex.org/keywords/population-analysis","display_name":"population analysis","score":0.6370000243186951},{"id":"https://openalex.org/keywords/reproducibility","display_name":"reproducibility","score":0.6510000228881836},{"id":"https://openalex.org/keywords/electronic-structure-descriptors","display_name":"electronic structure descriptors","score":0.3709999918937683}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.6891999840736389},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6446999907493591},{"id":"https://openalex.org/C45235069","wikidata":"https://www.wikidata.org/wiki/Q278425","display_name":"Table (database)","level":2,"score":0.5863999724388123},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.46459999680519104},{"id":"https://openalex.org/C2983685735","wikidata":"https://www.wikidata.org/wiki/Q5227355","display_name":"Data source","level":2,"score":0.42080000042915344},{"id":"https://openalex.org/C3018397939","wikidata":"https://www.wikidata.org/wiki/Q3644502","display_name":"Open source","level":3,"score":0.3926999866962433},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.3693000078201294},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3612000048160553},{"id":"https://openalex.org/C2994044699","wikidata":"https://www.wikidata.org/wiki/Q1330121","display_name":"First pass","level":2,"score":0.3391000032424927},{"id":"https://openalex.org/C79403827","wikidata":"https://www.wikidata.org/wiki/Q3988","display_name":"Real-time computing","level":1,"score":0.3370000123977661},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.32280001044273376},{"id":"https://openalex.org/C132964779","wikidata":"https://www.wikidata.org/wiki/Q2110223","display_name":"Raw data","level":2,"score":0.3158999979496002},{"id":"https://openalex.org/C92446256","wikidata":"https://www.wikidata.org/wiki/Q3306762","display_name":"Data validation","level":2,"score":0.3084000051021576},{"id":"https://openalex.org/C43126263","wikidata":"https://www.wikidata.org/wiki/Q128751","display_name":"Source code","level":2,"score":0.3041999936103821},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.29159998893737793},{"id":"https://openalex.org/C9893847","wikidata":"https://www.wikidata.org/wiki/Q1425625","display_name":"Reproducibility","level":2,"score":0.29120001196861267},{"id":"https://openalex.org/C120314980","wikidata":"https://www.wikidata.org/wiki/Q180634","display_name":"Distributed computing","level":1,"score":0.2838999927043915},{"id":"https://openalex.org/C2778562939","wikidata":"https://www.wikidata.org/wiki/Q1298791","display_name":"Synchronization (alternating current)","level":3,"score":0.2791000008583069},{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.27390000224113464},{"id":"https://openalex.org/C70061542","wikidata":"https://www.wikidata.org/wiki/Q989016","display_name":"Distributed database","level":2,"score":0.2630000114440918},{"id":"https://openalex.org/C33326189","wikidata":"https://www.wikidata.org/wiki/Q17092450","display_name":"Information integration","level":2,"score":0.2621999979019165},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.258899986743927},{"id":"https://openalex.org/C21880701","wikidata":"https://www.wikidata.org/wiki/Q2144042","display_name":"Process engineering","level":1,"score":0.2549999952316284}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.5281/zenodo.21216651","doi":"https://doi.org/10.5281/zenodo.21216651","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.21216651","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,"listed_in":[],"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"},{"id":"doi:10.5281/zenodo.21216652","doi":"https://doi.org/10.5281/zenodo.21216652","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.21216652","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,"listed_in":[],"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":"Software"},{"id":"doi:10.5281/zenodo.22165120","doi":"https://doi.org/10.5281/zenodo.22165120","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.22165120","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,"listed_in":[],"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"},{"id":"doi:10.5281/zenodo.22173233","doi":"https://doi.org/10.5281/zenodo.22173233","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.22173233","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,"listed_in":[],"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"}],"best_oa_location":{"id":"doi:10.5281/zenodo.21216651","doi":"https://doi.org/10.5281/zenodo.21216651","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.21216651","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,"listed_in":[],"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":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7213226063","https://openalex.org/W4313420722","https://openalex.org/W4248357712","https://openalex.org/W4393573180","https://openalex.org/W4404854806","https://openalex.org/W7203977933","https://openalex.org/W2363022470","https://openalex.org/W2336180770","https://openalex.org/W7221139696","https://openalex.org/W2935511475"],"abstract_inverted_index":{"Full":[0],"archival-completeness":[1],"release":[2],"of":[3,12],"the":[4,8,21,30,44,69],"reproducibility":[5],"repository":[6],"supporting":[7],"fourteen-molecule":[9],"DFT":[10],"study":[11],"classical":[13],"sulfonamides":[14],"and":[15,35,64,78],"dapsone.":[16],"This":[17],"v1.1.1":[18],"patch":[19],"consolidates":[20],"complete":[22],"previously":[23,45],"public":[24,46],"v1.0.1":[25],"scientific":[26,82],"source":[27,52],"layer":[28,37],"with":[29],"unchanged":[31],"v1.1.0":[32],"revision-stage":[33,70],"robustness":[34],"claim-traceability":[36],"in":[38],"one":[39],"self-contained":[40],"archive.":[41],"It":[42],"restores":[43],"raw":[47],"volumetric":[48],"ESP/electron-density":[49],"grids,":[50],"canonical":[51],"data,":[53],"available":[54],"ORCA":[55],"input/output":[56],"records,":[57,66],"high-resolution":[58],"publication":[59],"derivatives,":[60],"scripts,":[61],"environment/configuration":[62],"files,":[63],"provenance":[65],"while":[67],"retaining":[68],"geometry,":[71],"D4,":[72],"diffuse-Fukui,":[73],"population-partition,":[74],"inter-method":[75],"discrepancy,":[76],"QC,":[77],"claim-evidence":[79],"datasets.":[80],"No":[81],"result,":[83],"numerical":[84],"value,":[85],"molecular":[86],"panel,":[87],"calculation,":[88],"interpretation,":[89],"or":[90,109],"conclusion":[91],"is":[92],"changed":[93],"by":[94],"v1.1.1.":[95],"Generalized":[96],"Kohn-Sham":[97],"gaps":[98,108],"are":[99,114,120],"treated":[100],"as":[101],"method-dependent":[102],"electronic-structure":[103],"descriptors,":[104],"not":[105],"experimental":[106],"optical/fundamental":[107],"biological":[110],"predictions.":[111],"Project":[112],"data/docs/figures":[113],"CC":[115],"BY":[116],"4.0;":[117],"project":[118],"code/scripts":[119],"BSD-3-Clause":[121],"(see":[122],"LICENSES.md).":[123]},"counts_by_year":[],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2026-07-07T00:00:00"}