{"id":"https://openalex.org/W2528820924","doi":"https://doi.org/10.1186/s13321-016-0166-y","title":"Evolution of DFT studies in view of a scientometric perspective","display_name":"Evolution of DFT studies in view of a scientometric perspective","publication_year":2016,"publication_date":"2016-10-05","ids":{"openalex":"https://openalex.org/W2528820924","doi":"https://doi.org/10.1186/s13321-016-0166-y","mag":"2528820924","pmid":"https://pubmed.ncbi.nlm.nih.gov/28316650"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-016-0166-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-016-0166-y","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-016-0166-y","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-016-0166-y","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5004115158","display_name":"Robin Haunschild","orcid":"https://orcid.org/0000-0001-7025-7256"},"institutions":[{"id":"https://openalex.org/I4210088365","display_name":"Max Planck Institute for Solid State Research","ror":"https://ror.org/005bk2339","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210088365"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Robin Haunschild","raw_affiliation_strings":["Max Planck Institute for Solid State Research, Heisenbergstra\u00dfe 1, 70569 Stuttgart, Germany","Max Planck Institute for Solid State Research, Heisenbergstra\u00dfe 1, 70569, Stuttgart, Germany"],"affiliations":[{"raw_affiliation_string":"Max Planck Institute for Solid State Research, Heisenbergstra\u00dfe 1, 70569 Stuttgart, Germany","institution_ids":["https://openalex.org/I4210088365"]},{"raw_affiliation_string":"Max Planck Institute for Solid State Research, Heisenbergstra\u00dfe 1, 70569, Stuttgart, Germany","institution_ids":["https://openalex.org/I4210088365"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034536989","display_name":"Andreas Barth","orcid":"https://orcid.org/0000-0002-1626-5121"},"institutions":[{"id":"https://openalex.org/I158675288","display_name":"FIZ Karlsruhe \u2013 Leibniz Institute for Information Infrastructure","ror":"https://ror.org/0387prb75","country_code":"DE","type":"nonprofit","lineage":["https://openalex.org/I158675288","https://openalex.org/I315704651"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Barth","raw_affiliation_strings":["FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany","FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany"],"affiliations":[{"raw_affiliation_string":"FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany","institution_ids":[]},{"raw_affiliation_string":"FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany","institution_ids":["https://openalex.org/I158675288"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010206618","display_name":"Werner Marx","orcid":"https://orcid.org/0000-0002-1763-5753"},"institutions":[{"id":"https://openalex.org/I4210088365","display_name":"Max Planck Institute for Solid State Research","ror":"https://ror.org/005bk2339","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210088365"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Werner Marx","raw_affiliation_strings":["Max Planck Institute for Solid State Research, Heisenbergstra\u00dfe 1, 70569 Stuttgart, Germany","Max Planck Institute for Solid State Research, Heisenbergstra\u00dfe 1, 70569, Stuttgart, Germany"],"affiliations":[{"raw_affiliation_string":"Max Planck Institute for Solid State Research, Heisenbergstra\u00dfe 1, 70569 Stuttgart, Germany","institution_ids":["https://openalex.org/I4210088365"]},{"raw_affiliation_string":"Max Planck Institute for Solid State Research, Heisenbergstra\u00dfe 1, 70569, Stuttgart, Germany","institution_ids":["https://openalex.org/I4210088365"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5004115158"],"corresponding_institution_ids":["https://openalex.org/I4210088365"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1419,"currency":"EUR","value_usd":1530},"fwci":2.6546,"has_fulltext":true,"cited_by_count":65,"citation_normalized_percentile":{"value":0.90429096,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"8","issue":"1","first_page":"52","last_page":"52"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9980999827384949,"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":0.9980999827384949,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.995199978351593,"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/T10973","display_name":"Radioactive element chemistry and processing","score":0.9861000180244446,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/density-functional-theory","display_name":"Density functional theory","score":0.5498008728027344},{"id":"https://openalex.org/keywords/volume","display_name":"Volume (thermodynamics)","score":0.44529277086257935},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3865879476070404},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.37032702565193176},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.36487460136413574},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.2593236267566681},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2586875855922699}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5498008728027344},{"id":"https://openalex.org/C20556612","wikidata":"https://www.wikidata.org/wiki/Q4469374","display_name":"Volume (thermodynamics)","level":2,"score":0.44529277086257935},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3865879476070404},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.37032702565193176},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.36487460136413574},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2593236267566681},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2586875855922699}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1186/s13321-016-0166-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-016-0166-y","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-016-0166-y","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},{"id":"pmid:28316650","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28316650","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 cheminformatics","raw_type":null},{"id":"pmh:oai:europepmc.org:4205342","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5053213","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-016-0166-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-016-0166-y","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-016-0166-y","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2528820924.pdf","grobid_xml":"https://content.openalex.org/works/W2528820924.grobid-xml"},"referenced_works_count":69,"referenced_works":["https://openalex.org/W1887172372","https://openalex.org/W1968241508","https://openalex.org/W1973370066","https://openalex.org/W1973443083","https://openalex.org/W1975649729","https://openalex.org/W1976741239","https://openalex.org/W1977018294","https://openalex.org/W1981368803","https://openalex.org/W1982356449","https://openalex.org/W1989106520","https://openalex.org/W1996943850","https://openalex.org/W1998118746","https://openalex.org/W2000365337","https://openalex.org/W2000798385","https://openalex.org/W2006569455","https://openalex.org/W2008106578","https://openalex.org/W2008423326","https://openalex.org/W2016351523","https://openalex.org/W2021366794","https://openalex.org/W2023271753","https://openalex.org/W2023390323","https://openalex.org/W2023814380","https://openalex.org/W2024095548","https://openalex.org/W2030687437","https://openalex.org/W2030976617","https://openalex.org/W2032719166","https://openalex.org/W2034756256","https://openalex.org/W2036223915","https://openalex.org/W2038533471","https://openalex.org/W2039305094","https://openalex.org/W2042612583","https://openalex.org/W2055598985","https://openalex.org/W2056474482","https://openalex.org/W2062852634","https://openalex.org/W2063668243","https://openalex.org/W2076216515","https://openalex.org/W2076462975","https://openalex.org/W2079843014","https://openalex.org/W2085093563","https://openalex.org/W2086457107","https://openalex.org/W2086957099","https://openalex.org/W2091038927","https://openalex.org/W2092478966","https://openalex.org/W2095100262","https://openalex.org/W2095670081","https://openalex.org/W2097914836","https://openalex.org/W2114167424","https://openalex.org/W2115271687","https://openalex.org/W2127865535","https://openalex.org/W2128636453","https://openalex.org/W2139958207","https://openalex.org/W2141120304","https://openalex.org/W2143981217","https://openalex.org/W2146747898","https://openalex.org/W2150195378","https://openalex.org/W2159136592","https://openalex.org/W2167084444","https://openalex.org/W2171445884","https://openalex.org/W2230728100","https://openalex.org/W2232112412","https://openalex.org/W2267732457","https://openalex.org/W2315785545","https://openalex.org/W2320048325","https://openalex.org/W2619609791","https://openalex.org/W2620966390","https://openalex.org/W2883197357","https://openalex.org/W3102086547","https://openalex.org/W3102798902","https://openalex.org/W4211021241"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4229748205","https://openalex.org/W2527526854","https://openalex.org/W2062208111","https://openalex.org/W2587744446","https://openalex.org/W2321366725"],"abstract_inverted_index":{"The":[0,11],"annual":[1],"publication":[2,24],"volume":[3,25],"of":[4,13,23,42,47],"DFT":[5,51],"literature":[6],"continues":[7],"to":[8],"grow":[9],"steadily.":[10],"number":[12],"publications":[14],"doubles":[15],"approximately":[16],"every":[17,26],"5-6":[18],"years":[19,28,36],"while":[20],"a":[21],"doubling":[22],"11":[27],"is":[29],"observed":[30],"for":[31],"the":[32,43,50],"CAplus":[33],"database":[34],"(14":[35],"if":[37],"patents":[38],"are":[39],"excluded).":[40],"Calculations":[41],"structure":[44],"and":[45],"energy":[46],"compounds":[48],"dominate":[49],"literature.":[52]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":9},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":2}],"updated_date":"2026-04-02T15:55:50.835912","created_date":"2025-10-10T00:00:00"}
