{"id":"https://openalex.org/W4402062821","doi":"https://doi.org/10.1002/jcc.27488","title":"How accurate can <scp>Kohn\u2010Sham</scp> density functional be for both main\u2010group and transition metal reactions","display_name":"How accurate can <scp>Kohn\u2010Sham</scp> density functional be for both main\u2010group and transition metal reactions","publication_year":2024,"publication_date":"2024-08-30","ids":{"openalex":"https://openalex.org/W4402062821","doi":"https://doi.org/10.1002/jcc.27488","pmid":"https://pubmed.ncbi.nlm.nih.gov/39211974"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.27488","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1002/jcc.27488","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100697277","display_name":"Yizhen Wang","orcid":"https://orcid.org/0000-0002-3908-7102"},"institutions":[{"id":"https://openalex.org/I4210156571","display_name":"Collaborative Innovation Center of Chemistry for Energy Materials","ror":"https://ror.org/05fdv7d34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210156571"]},{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yizhen Wang","raw_affiliation_strings":["Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry Fudan University  Shanghai China"],"affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry Fudan University  Shanghai China","institution_ids":["https://openalex.org/I4210156571","https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012622549","display_name":"Igor Ying Zhang","orcid":"https://orcid.org/0000-0002-8703-1912"},"institutions":[{"id":"https://openalex.org/I39774598","display_name":"Hefei University","ror":"https://ror.org/01f5rdf64","country_code":"CN","type":"education","lineage":["https://openalex.org/I39774598"]},{"id":"https://openalex.org/I4210156571","display_name":"Collaborative Innovation Center of Chemistry for Energy Materials","ror":"https://ror.org/05fdv7d34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210156571"]},{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Igor Ying Zhang","raw_affiliation_strings":["Hefei National Laboratory  Hefei China","Shanghai Key Laboratory of Bioactive Small Molecules  Shanghai China","Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry Fudan University  Shanghai China"],"affiliations":[{"raw_affiliation_string":"Hefei National Laboratory  Hefei China","institution_ids":["https://openalex.org/I39774598"]},{"raw_affiliation_string":"Shanghai Key Laboratory of Bioactive Small Molecules  Shanghai China","institution_ids":[]},{"raw_affiliation_string":"Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry Fudan University  Shanghai China","institution_ids":["https://openalex.org/I4210156571","https://openalex.org/I24943067"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5036163052","display_name":"Xin Xu","orcid":"https://orcid.org/0000-0002-5247-2937"},"institutions":[{"id":"https://openalex.org/I4210156571","display_name":"Collaborative Innovation Center of Chemistry for Energy Materials","ror":"https://ror.org/05fdv7d34","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210156571"]},{"id":"https://openalex.org/I39774598","display_name":"Hefei University","ror":"https://ror.org/01f5rdf64","country_code":"CN","type":"education","lineage":["https://openalex.org/I39774598"]},{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xin Xu","raw_affiliation_strings":["Hefei National Laboratory  Hefei China","Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry Fudan University  Shanghai China"],"affiliations":[{"raw_affiliation_string":"Hefei National Laboratory  Hefei China","institution_ids":["https://openalex.org/I39774598"]},{"raw_affiliation_string":"Shanghai Key Laboratory of Molecular Catalysis and Innovation Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry Fudan University  Shanghai China","institution_ids":["https://openalex.org/I4210156571","https://openalex.org/I24943067"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5012622549","https://openalex.org/A5036163052"],"corresponding_institution_ids":["https://openalex.org/I24943067","https://openalex.org/I39774598","https://openalex.org/I4210156571"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.2309,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.41846797,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":"45","issue":"32","first_page":"2878","last_page":"2884"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9983000159263611,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9983000159263611,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9976999759674072,"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/T10973","display_name":"Radioactive element chemistry and processing","score":0.9973000288009644,"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/kohn\u2013sham-equations","display_name":"Kohn\u2013Sham equations","score":0.9048096537590027},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.6682202816009521},{"id":"https://openalex.org/keywords/group","display_name":"Group (periodic table)","score":0.6541686058044434},{"id":"https://openalex.org/keywords/transition-metal","display_name":"Transition metal","score":0.5390244722366333},{"id":"https://openalex.org/keywords/metal","display_name":"Metal","score":0.49735453724861145},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4789603054523468},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4229535758495331},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.16828420758247375},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11664927005767822}],"concepts":[{"id":"https://openalex.org/C9059619","wikidata":"https://www.wikidata.org/wiki/Q3272140","display_name":"Kohn\u2013Sham equations","level":3,"score":0.9048096537590027},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6682202816009521},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.6541686058044434},{"id":"https://openalex.org/C106773901","wikidata":"https://www.wikidata.org/wiki/Q19588","display_name":"Transition metal","level":3,"score":0.5390244722366333},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.49735453724861145},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4789603054523468},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4229535758495331},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.16828420758247375},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11664927005767822}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.27488","is_oa":false,"landing_page_url":"http://dx.doi.org/10.1002/jcc.27488","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:39211974","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39211974","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 computational chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1476688188","display_name":null,"funder_award_id":"22233002","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3919308027","display_name":null,"funder_award_id":"22321003","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7057077303","display_name":null,"funder_award_id":"22393912","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7913497190","display_name":null,"funder_award_id":"22325304","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G805097575","display_name":null,"funder_award_id":"22393911","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8055210268","display_name":null,"funder_award_id":"22125301","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W1645422644","https://openalex.org/W1978849007","https://openalex.org/W1981368803","https://openalex.org/W2005220728","https://openalex.org/W2007045536","https://openalex.org/W2018674598","https://openalex.org/W2022804778","https://openalex.org/W2023271753","https://openalex.org/W2030976617","https://openalex.org/W2036330668","https://openalex.org/W2041306940","https://openalex.org/W2051891162","https://openalex.org/W2086957099","https://openalex.org/W2092157292","https://openalex.org/W2095100262","https://openalex.org/W2096747776","https://openalex.org/W2099190231","https://openalex.org/W2100768323","https://openalex.org/W2125794794","https://openalex.org/W2127887268","https://openalex.org/W2143981217","https://openalex.org/W2148284063","https://openalex.org/W2230728100","https://openalex.org/W2341836550","https://openalex.org/W2396559229","https://openalex.org/W2508609703","https://openalex.org/W2766033847","https://openalex.org/W2790580607","https://openalex.org/W2943766629","https://openalex.org/W2947748939","https://openalex.org/W2963657244","https://openalex.org/W2986023496","https://openalex.org/W3037830741","https://openalex.org/W3098127919","https://openalex.org/W3112854654","https://openalex.org/W3133784051","https://openalex.org/W3153541015","https://openalex.org/W3198079522","https://openalex.org/W4309192308","https://openalex.org/W4401520740"],"related_works":["https://openalex.org/W2951256013","https://openalex.org/W2242992884","https://openalex.org/W2001290700","https://openalex.org/W3126762636","https://openalex.org/W2014583985","https://openalex.org/W4223924708","https://openalex.org/W2214322677","https://openalex.org/W2587744446","https://openalex.org/W2321366725","https://openalex.org/W2097595210"],"abstract_inverted_index":{"Achieving":[0],"chemical":[1],"accuracy":[2,143,195],"in":[3,32,36,108,141,165,232],"describing":[4],"reactions":[5],"involving":[6],"both":[7],"main-group":[8,90,109,145,188],"elements":[9],"and":[10,146,221],"transition":[11,44,114,147],"metals":[12],"poses":[13],"a":[14,40,52,128,166,215,222,228],"substantial":[15],"challenge":[16],"for":[17,29,89,113,187,196],"density":[18],"functional":[19,67,81],"approximations":[20],"(DFAs),":[21],"primarily":[22],"due":[23],"to":[24],"the":[25,33,37,49,65,85,121,139,152,170,184,197,211,233],"significantly":[26],"different":[27],"behaviors":[28],"electrons":[30],"moving":[31],"s,p-orbitals":[34],"or":[35],"d,f-orbitals.":[38],"MOR41,":[39],"representative":[41],"dataset":[42],"of":[43,120,130,154,207,214,235],"metal":[45,115,148],"chemistry,":[46,110,189],"has":[47],"highlighted":[48],"PWPB95-D3(BJ)":[50],"functional,":[51],"B2PLYP-type":[53],"doubly":[54,132],"hybrid":[55,133],"(bDH)":[56],"approximation":[57],"equipped":[58],"with":[59,169],"an":[60,193],"empirical":[61],"dispersion":[62],"correction,":[63],"as":[64,105],"leading":[66],"thus":[68],"far":[69],"(Dohm":[70],"et":[71,93],"al.,":[72,94],"J":[73],"Chem":[74,96,97],"Theory":[75],"Comput":[76],"2018;14:":[77],"2596-2608).":[78],"However,":[79],"this":[80],"is":[82],"not":[83,179],"among":[84,183],"top":[86],"bDH":[87,102],"methods":[88,103,186],"chemistry":[91],"(Goerigk":[92],"Phys":[95],"Phys.":[98],"2017;19:":[99],"32184).":[100],"Conversely,":[101],"such":[104],"DSD-BLYP-D3,":[106],"proficient":[107],"often":[111],"falter":[112],"chemistry.":[116,237],"Herein,":[117],"taking":[118],"advantage":[119],"home-made":[122],"Rust-based":[123],"Electronic-Structure":[124],"Toolkits,":[125],"we":[126],"examine":[127],"suite":[129],"XYG3-type":[131],"(xDH)":[134],"methods.":[135,159],"We":[136],"confirm":[137],"that":[138],"trade-off":[140],"descriptive":[142],"between":[144],"systems":[149],"persists":[150],"within":[151],"realm":[153,234],"perturbation":[155],"theory":[156],"(PT2)-based":[157],"xDH":[158,174],"Notably,":[160],"however,":[161],"our":[162],"study":[163],"ushers":[164],"pivotal":[167],"advance":[168],"recently":[171],"proposed":[172],"renormalized":[173,216],"method,":[175],"R-xDH7-SCC15.":[176],"This":[177],"method":[178],"only":[180],"distinguishes":[181],"itself":[182],"elite":[185],"but":[190],"also":[191],"achieves":[192],"unprecedented":[194],"MOR41":[198],"dataset,":[199],"outperforming":[200],"all":[201],"other":[202],"reported":[203],"DFAs.":[204],"The":[205],"efficacy":[206],"R-xDH7-SCC15":[208],"stems":[209],"from":[210],"successful":[212],"integration":[213],"PT2":[217],"correlation":[218],"model":[219],"(rPT2)":[220],"machine-learning":[223],"strong-correlation":[224],"correction":[225],"(SCC15),":[226],"marking":[227],"significant":[229],"step":[230],"forward":[231],"computational":[236]},"counts_by_year":[{"year":2025,"cited_by_count":2}],"updated_date":"2025-12-26T23:08:49.675405","created_date":"2024-08-31T00:00:00"}