乐胖代购免代理版

{"id":"https://openalex.org/W1992446568","doi":"https://doi.org/10.1002/jcc.10228","title":"Comparative studies of quasi\u2010relativistic density functional methods for the description of lanthanide and actinide complexes","display_name":"Comparative studies of quasi\u2010relativistic density functional methods for the description of lanthanide and actinide complexes","publication_year":2003,"publication_date":"2003-03-27","ids":{"openalex":"https://openalex.org/W1992446568","doi":"https://doi.org/10.1002/jcc.10228","mag":"1992446568","pmid":"https://pubmed.ncbi.nlm.nih.gov/12692794"},"language":"en","primary_location":{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.10228","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":null,"is_accepted":false,"is_published":false},"type":"article","type_crossref":"journal-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/A5077618453","display_name":"Valentina Vetere","orcid":null},"institutions":[{"id":"https://openalex.org/I177483745","display_name":"Universit\u00e9 Joseph Fourier","ror":"https://ror.org/02aj0kh94","country_code":"FR","type":"education","lineage":["https://openalex.org/I177483745"]},{"id":"https://openalex.org/I3020098449","display_name":"CEA Grenoble","ror":"https://ror.org/02mg6n827","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3020098449"]},{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Valentina Vetere","raw_affiliation_strings":["Laboratoire de Reconnaissance Ionique, DRFMC/SCIB (UMR 5046 CEA\u2010CNRS\u2010UJF), CEA Grenoble, 17 Rue des Martyrs F\u201038054 Grenoble Cedex 9, France"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Reconnaissance Ionique, DRFMC/SCIB (UMR 5046 CEA\u2010CNRS\u2010UJF), CEA Grenoble, 17 Rue des Martyrs F\u201038054 Grenoble Cedex 9, France","institution_ids":["https://openalex.org/I177483745","https://openalex.org/I3020098449","https://openalex.org/I2738703131","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075402990","display_name":"Pascale Maldivi","orcid":"https://orcid.org/0000-0003-2008-1090"},"institutions":[{"id":"https://openalex.org/I177483745","display_name":"Universit\u00e9 Joseph Fourier","ror":"https://ror.org/02aj0kh94","country_code":"FR","type":"education","lineage":["https://openalex.org/I177483745"]},{"id":"https://openalex.org/I3020098449","display_name":"CEA Grenoble","ror":"https://ror.org/02mg6n827","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3020098449"]},{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Pascale Maldivi","raw_affiliation_strings":["Laboratoire de Reconnaissance Ionique, DRFMC/SCIB (UMR 5046 CEA\u2010CNRS\u2010UJF), CEA Grenoble, 17 Rue des Martyrs F\u201038054 Grenoble Cedex 9, France"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Reconnaissance Ionique, DRFMC/SCIB (UMR 5046 CEA\u2010CNRS\u2010UJF), CEA Grenoble, 17 Rue des Martyrs F\u201038054 Grenoble Cedex 9, France","institution_ids":["https://openalex.org/I177483745","https://openalex.org/I3020098449","https://openalex.org/I2738703131","https://openalex.org/I1294671590"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069821016","display_name":"Carlo Adamo","orcid":"https://orcid.org/0000-0002-2638-2735"},"institutions":[{"id":"https://openalex.org/I149758196","display_name":"Chimie ParisTech","ror":"https://ror.org/05q65zh81","country_code":"FR","type":"education","lineage":["https://openalex.org/I149758196","https://openalex.org/I190752583"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Carlo Adamo","raw_affiliation_strings":["Laboratoire d'Electrochimie et de Chimie Analytique, UMR 7575, ENSCP, 11 Rue P. et M. Curie, F\u201075231, Paris Cedex 5, France"],"affiliations":[{"raw_affiliation_string":"Laboratoire d'Electrochimie et de Chimie Analytique, UMR 7575, ENSCP, 11 Rue P. et M. Curie, F\u201075231, Paris Cedex 5, France","institution_ids":["https://openalex.org/I149758196"]}]}],"institution_assertions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4840,"currency":"USD","value_usd":4840,"provenance":"doaj"},"apc_paid":null,"fwci":2.975,"has_fulltext":true,"fulltext_origin":"ngrams","cited_by_count":90,"citation_normalized_percentile":{"value":0.961354,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":"24","issue":"7","first_page":"850","last_page":"858"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10973","display_name":"Radioactive element chemistry and processing","score":0.9998,"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"}},"topics":[{"id":"https://openalex.org/T10973","display_name":"Radioactive element chemistry and processing","score":0.9998,"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"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9997,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9971,"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/relativistic-quantum-chemistry","display_name":"Relativistic quantum chemistry","score":0.5756749}],"concepts":[{"id":"https://openalex.org/C201770740","wikidata":"https://www.wikidata.org/wiki/Q19569","display_name":"Lanthanide","level":3,"score":0.6886353},{"id":"https://openalex.org/C81263218","wikidata":"https://www.wikidata.org/wiki/Q7330289","display_name":"Relativistic quantum chemistry","level":2,"score":0.5756749},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.55930436},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.55448884},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.45212555},{"id":"https://openalex.org/C135788738","wikidata":"https://www.wikidata.org/wiki/Q19577","display_name":"Actinide","level":2,"score":0.45111918},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.44404936},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3473233},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.23050138},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.1541754},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.09092346},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.10228","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":null,"is_accepted":false,"is_published":false},{"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12692794","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":["National Institutes of Health"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.54,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"grants":[],"datasets":[],"versions":[],"referenced_works_count":55,"referenced_works":["https://openalex.org/W1483387495","https://openalex.org/W1501145371","https://openalex.org/W1600683894","https://openalex.org/W1966182479","https://openalex.org/W1967788421","https://openalex.org/W1970038350","https://openalex.org/W1974369319","https://openalex.org/W1976205378","https://openalex.org/W1981368803","https://openalex.org/W1985247009","https://openalex.org/W1993506739","https://openalex.org/W1993774897","https://openalex.org/W1997624855","https://openalex.org/W1997985862","https://openalex.org/W2008316474","https://openalex.org/W2008423326","https://openalex.org/W2013732865","https://openalex.org/W2020114693","https://openalex.org/W2020552009","https://openalex.org/W2023271753","https://openalex.org/W2023390323","https://openalex.org/W2029153809","https://openalex.org/W2030687437","https://openalex.org/W2032095866","https://openalex.org/W2038533471","https://openalex.org/W2041927837","https://openalex.org/W2042614844","https://openalex.org/W2043327592","https://openalex.org/W2043951195","https://openalex.org/W2050889869","https://openalex.org/W2054038041","https://openalex.org/W2055230539","https://openalex.org/W2056657488","https://openalex.org/W2065294064","https://openalex.org/W2067893513","https://openalex.org/W2076546523","https://openalex.org/W2085191093","https://openalex.org/W2086288648","https://openalex.org/W2086957099","https://openalex.org/W2089708541","https://openalex.org/W2091648562","https://openalex.org/W2091896053","https://openalex.org/W2095374362","https://openalex.org/W2095583759","https://openalex.org/W2116263556","https://openalex.org/W2125790166","https://openalex.org/W2126952850","https://openalex.org/W2167590372","https://openalex.org/W2317436765","https://openalex.org/W2950617296","https://openalex.org/W296456349","https://openalex.org/W2988498132","https://openalex.org/W4213284445","https://openalex.org/W4249154702","https://openalex.org/W4386772536"],"related_works":["https://openalex.org/W4249914765","https://openalex.org/W4231286571","https://openalex.org/W3127816814","https://openalex.org/W2947752672","https://openalex.org/W2163255479","https://openalex.org/W2082259910","https://openalex.org/W2071963996","https://openalex.org/W2028843542","https://openalex.org/W2026780749","https://openalex.org/W1985655851"],"abstract_inverted_index":{"Abstract":[0],"We":[1],"present":[2],"a":[3,58,80,119,166,226,229],"comparative":[4],"Density":[5],"Functional":[6],"Theory":[7],"(DFT)":[8],"study":[9],"based":[10],"on":[11],"two":[12],"different":[13],"implementations":[14],"of":[15,165,201,204,208,219,228,232],"relativistic":[16,87],"effects":[17,74],"within":[18],"the":[19,25,49,52,63,71,135,144,151,163,172,180,191,202,217,220,238],"Kohn\u2013Sham":[20],"(KS)":[21],"approach,":[22],"to":[23,112,195],"describe":[24,196],"metal\u2013ligand":[26,131],"interaction":[27,168],"in":[28,70,79,91,155,179,237],"I":[29],"3":[30,36,39,141,148],"M\u2010L":[31],"complexes":[32],"(L":[33],"=":[34,44,139],"NH":[35,140],",":[37,40,149],"NCCH":[38],"CO":[41],"and":[42,116,160,171,207,240],"M":[43],"La,":[45],"Nd,":[46],"U).":[47],"In":[48],"first":[50],"model,":[51],"scalar":[53],"corrections":[54],"were":[55,89],"included":[56],"by":[57,118],"quasi\u2010relativistic":[59],"approach":[60,153,222],"(QR)":[61],"via":[62],"so\u2010called":[64],"ZORA":[65],"or":[66,98],"Pauli":[67],"Hamiltonians,":[68],"while":[69,190],"second,":[72],"these":[73],"are":[75],"taken":[76],"into":[77],"account":[78],"quasi\u2010Relativistic":[81],"Effective":[82],"Core":[83],"Potential":[84],"(RECP).":[85],"These":[86],"approaches":[88,124],"used":[90],"conjunction":[92],"with":[93,157,162],"various":[94],"gradient":[95],"corrected":[96],"(GGA)":[97],"hybrid":[99],"(SCH)":[100],"functionals.":[101],"The":[102,183,199],"structural":[103,114],"parameters":[104],"obtained":[105],"from":[106],"geometry":[107],"optimizations":[108],"have":[109],"been":[110,214],"compared":[111],"experimental":[113,158],"trends,":[115],"rationalized":[117],"KS":[120],"orbital":[121,234],"analysis.":[122],"Both":[123],"provide":[125],"similar":[126],"results":[127],"for":[128,134],"mainly":[129],"ionic":[130],"bonds":[132],"(e.g.,":[133],"\u03c3\u2010donor":[136],"ligand":[137,241],"L":[138],").":[142],"For":[143],"\u03c0\u2010acceptor":[145],"ligands":[146],"(NCCH":[147],"CO),":[150],"QR":[152],"is":[154],"agreement":[156],"trends":[159],"consistent":[161],"presence":[164],"backbonding":[167],"between":[169],"U(III)":[170],"neutral":[173],"ligand,":[174],"which":[175],"does":[176],"not":[177],"exist":[178],"lanthanide":[181],"homologues.":[182],"GGA/RECP":[184],"methods":[185],"also":[186,213],"reproduce":[187],"this":[188,197],"phenomenon,":[189],"SCH/RECP":[192,221],"scheme":[193],"fails":[194],"interaction.":[198],"role":[200],"RECP,":[203],"its":[205],"size,":[206],"additional":[209],"polarization":[210],"functions":[211],"has":[212],"examined.":[215],"Finally,":[216],"failure":[218],"was":[223],"interpreted":[224],"as":[225],"consequence":[227],"bad":[230],"estimation":[231],"frontier":[233],"energy":[235],"levels":[236],"uranium":[239],"species.":[242],"\u00a9":[243],"2003":[244,253],"Wiley":[245],"Periodicals,":[246],"Inc.":[247],"J":[248],"Comput":[249],"Chem":[250],"24:":[251],"850\u2013858,":[252]},"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W1992446568","counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":9},{"year":2014,"cited_by_count":6},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":5}],"updated_date":"2024-12-14T14:45:20.617940","created_date":"2016-06-24"}