{"id":"https://openalex.org/W1988346041","doi":"https://doi.org/10.1002/(sici)1096-987x(200005)21:7<509::aid-jcc1>3.0.co;2-y","title":"Determination of substitutional sites in heterocycles from the topological analysis of the electron localization function (ELF)","display_name":"Determination of substitutional sites in heterocycles from the topological analysis of the electron localization function (ELF)","publication_year":2000,"publication_date":"2000-05-01","ids":{"openalex":"https://openalex.org/W1988346041","doi":"https://doi.org/10.1002/(sici)1096-987x(200005)21:7<509::aid-jcc1>3.0.co;2-y","mag":"1988346041"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(200005)21:7<509::aid-jcc1>3.0.co;2-y","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(200005)21:7<509::aid-jcc1>3.0.co;2-y","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"],"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/A5047503677","display_name":"Franck Fuster","orcid":"https://orcid.org/0000-0002-6858-1396"},"institutions":[{"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"]},{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210098902","display_name":"Laboratoire de Chimie Th\u00e9orique","ror":"https://ror.org/00tmb7y09","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I4210128300"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Franck Fuster","raw_affiliation_strings":["Laboratoire de Chimie The\u0301orique (UMR-CNRS 7616), Universite\u0301 Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris ce\u0301dex 05, France","Laboratoire de Chimie Th\u00e9orique (UMR\u2010CNRS 7616), Universit\u00e9 Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris c\u00e9dex 05, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie The\u0301orique (UMR-CNRS 7616), Universite\u0301 Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris ce\u0301dex 05, France","institution_ids":["https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I1294671590"]},{"raw_affiliation_string":"Laboratoire de Chimie Th\u00e9orique (UMR\u2010CNRS 7616), Universit\u00e9 Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris c\u00e9dex 05, France","institution_ids":["https://openalex.org/I4210098902","https://openalex.org/I1294671590","https://openalex.org/I39804081"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110030739","display_name":"Alain Sevin","orcid":null},"institutions":[{"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"]},{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210098902","display_name":"Laboratoire de Chimie Th\u00e9orique","ror":"https://ror.org/00tmb7y09","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I4210128300"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Alain Sevin","raw_affiliation_strings":["Laboratoire de Chimie The\u0301orique (UMR-CNRS 7616), Universite\u0301 Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris ce\u0301dex 05, France","Laboratoire de Chimie Th\u00e9orique (UMR\u2010CNRS 7616), Universit\u00e9 Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris c\u00e9dex 05, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie The\u0301orique (UMR-CNRS 7616), Universite\u0301 Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris ce\u0301dex 05, France","institution_ids":["https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I1294671590"]},{"raw_affiliation_string":"Laboratoire de Chimie Th\u00e9orique (UMR\u2010CNRS 7616), Universit\u00e9 Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris c\u00e9dex 05, France","institution_ids":["https://openalex.org/I4210098902","https://openalex.org/I1294671590","https://openalex.org/I39804081"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5087158365","display_name":"Bernard Silvi","orcid":"https://orcid.org/0000-0002-3872-0121"},"institutions":[{"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"]},{"id":"https://openalex.org/I39804081","display_name":"Sorbonne Universit\u00e9","ror":"https://ror.org/02en5vm52","country_code":"FR","type":"education","lineage":["https://openalex.org/I39804081"]},{"id":"https://openalex.org/I4210098902","display_name":"Laboratoire de Chimie Th\u00e9orique","ror":"https://ror.org/00tmb7y09","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I4210128300"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Bernard Silvi","raw_affiliation_strings":["Laboratoire de Chimie The\u0301orique (UMR-CNRS 7616), Universite\u0301 Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris ce\u0301dex 05, France","Laboratoire de Chimie Th\u00e9orique (UMR\u2010CNRS 7616), Universit\u00e9 Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris c\u00e9dex 05, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie The\u0301orique (UMR-CNRS 7616), Universite\u0301 Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris ce\u0301dex 05, France","institution_ids":["https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I1294671590"]},{"raw_affiliation_string":"Laboratoire de Chimie Th\u00e9orique (UMR\u2010CNRS 7616), Universit\u00e9 Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris c\u00e9dex 05, France","institution_ids":["https://openalex.org/I4210098902","https://openalex.org/I1294671590","https://openalex.org/I39804081"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5087158365"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210098902"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.2619,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.86836802,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"21","issue":"7","first_page":"509","last_page":"514"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9955999851226807,"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":0.9955999851226807,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9952999949455261,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T10163","display_name":"Metal complexes synthesis and properties","score":0.9950000047683716,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.5802170634269714},{"id":"https://openalex.org/keywords/electron-localization-function","display_name":"Electron localization function","score":0.5567761659622192},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.4812855124473572},{"id":"https://openalex.org/keywords/topology","display_name":"Topology (electrical circuits)","score":0.44552552700042725},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3647753596305847},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.33694273233413696},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3101438283920288},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.18479251861572266},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.12398049235343933},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.10204938054084778},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10096561908721924},{"id":"https://openalex.org/keywords/evolutionary-biology","display_name":"Evolutionary biology","score":0.06306219100952148}],"concepts":[{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.5802170634269714},{"id":"https://openalex.org/C198179714","wikidata":"https://www.wikidata.org/wiki/Q3075223","display_name":"Electron localization function","level":3,"score":0.5567761659622192},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.4812855124473572},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.44552552700042725},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3647753596305847},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33694273233413696},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3101438283920288},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.18479251861572266},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.12398049235343933},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.10204938054084778},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10096561908721924},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.06306219100952148}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(200005)21:7<509::aid-jcc1>3.0.co;2-y","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(200005)21:7<509::aid-jcc1>3.0.co;2-y","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"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W123727800","https://openalex.org/W1548551133","https://openalex.org/W1597773817","https://openalex.org/W1972976358","https://openalex.org/W1984614201","https://openalex.org/W1987107564","https://openalex.org/W1988844595","https://openalex.org/W1990722175","https://openalex.org/W1997738087","https://openalex.org/W2012689397","https://openalex.org/W2014691342","https://openalex.org/W2017488020","https://openalex.org/W2018731416","https://openalex.org/W2019368385","https://openalex.org/W2021650034","https://openalex.org/W2023271753","https://openalex.org/W2026975368","https://openalex.org/W2038583777","https://openalex.org/W2046412723","https://openalex.org/W2049996223","https://openalex.org/W2050170853","https://openalex.org/W2052512097","https://openalex.org/W2056104588","https://openalex.org/W2056700384","https://openalex.org/W2057219622","https://openalex.org/W2071889382","https://openalex.org/W2081504104","https://openalex.org/W2086957099","https://openalex.org/W2092532828","https://openalex.org/W2093914988","https://openalex.org/W2143981217","https://openalex.org/W2150379209","https://openalex.org/W2154899452","https://openalex.org/W2156428107","https://openalex.org/W2164318957","https://openalex.org/W2164770253","https://openalex.org/W3140461740","https://openalex.org/W4244784660","https://openalex.org/W4388166534"],"related_works":["https://openalex.org/W2556710271","https://openalex.org/W2065626896","https://openalex.org/W2058611167","https://openalex.org/W2060441604","https://openalex.org/W2090316419","https://openalex.org/W2073409374","https://openalex.org/W2076378600","https://openalex.org/W3103429097","https://openalex.org/W4294335726","https://openalex.org/W2056636696"],"abstract_inverted_index":{"The":[0,24],"topological":[1],"analysis":[2],"of":[3,34,45],"the":[4,32,35,43,46,50],"electron":[5],"localization":[6],"function":[7,48],"ELF":[8,47],"has":[9],"been":[10],"carried":[11],"out":[12],"on":[13,31],"five-membered":[14],"(C4H4NH,":[15],"C4H4PH,":[16],"C4H4O,":[17],"C4H4S)":[18],"and":[19],"six-membered":[20],"(C5H5N,":[21],"C5H5P)":[22],"heterocycles.":[23],"bonding":[25],"in":[26],"these":[27],"molecules":[28],"is":[29,40],"discussed":[30],"basis":[33],"valence":[36],"basin":[37],"populations.":[38],"It":[39],"shown":[41],"that":[42],"values":[44],"at":[49],"(3,\u22121)":[51],"critical":[52],"points":[53],"between":[54],"disynaptic":[55],"basins":[56],"related":[57],"to":[58,65],"a":[59,63],"given":[60],"center":[61],"provide":[62],"criterion":[64],"determine":[66],"substitutional":[67],"sites.":[68],"\u00a9":[69],"2000":[70,81],"John":[71],"Wiley":[72],"&":[73],"Sons,":[74],"Inc.":[75],"J":[76],"Comput":[77],"Chem":[78],"21:":[79],"509\u2013514,":[80]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
