{"id":"https://openalex.org/W2099678034","doi":"https://doi.org/10.1021/ct100292g","title":"Generalized X-Pol Theory and Charge Delocalization States","display_name":"Generalized X-Pol Theory and Charge Delocalization States","publication_year":2010,"publication_date":"2010-07-15","ids":{"openalex":"https://openalex.org/W2099678034","doi":"https://doi.org/10.1021/ct100292g","mag":"2099678034","pmid":"https://pubmed.ncbi.nlm.nih.gov/26613495"},"language":"en","primary_location":{"id":"doi:10.1021/ct100292g","doi":"https://doi.org/10.1021/ct100292g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ct100292g","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},"volume":null,"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/A5051728653","display_name":"Jiali Gao","orcid":"https://orcid.org/0000-0003-0106-7154","observed_orcids":["https://orcid.org/0000-0003-0106-7154"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]},{"id":"https://openalex.org/I4400573273","display_name":"Minnesota Supercomputing Institute","ror":"https://ror.org/038kp1442","country_code":"US","type":"facility","lineage":["https://openalex.org/I4400573273"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Jiali Gao","raw_affiliation_strings":["Department of Chemistry, Digital Technology Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Digital Technology Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008","institution_ids":["https://openalex.org/I130238516","https://openalex.org/I141649380","https://openalex.org/I4400573273"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053029811","display_name":"Alessandro Cembran","orcid":"https://orcid.org/0000-0002-9868-4994","observed_orcids":["https://orcid.org/0000-0002-9868-4994"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]},{"id":"https://openalex.org/I4400573273","display_name":"Minnesota Supercomputing Institute","ror":"https://ror.org/038kp1442","country_code":"US","type":"facility","lineage":["https://openalex.org/I4400573273"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alessandro Cembran","raw_affiliation_strings":["Department of Chemistry, Digital Technology Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Digital Technology Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008","institution_ids":["https://openalex.org/I130238516","https://openalex.org/I141649380","https://openalex.org/I4400573273"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5011717029","display_name":"Yirong Mo","orcid":"https://orcid.org/0000-0002-2994-7754","observed_orcids":["https://orcid.org/0000-0002-2994-7754"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]},{"id":"https://openalex.org/I4400573273","display_name":"Minnesota Supercomputing Institute","ror":"https://ror.org/038kp1442","country_code":"US","type":"facility","lineage":["https://openalex.org/I4400573273"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yirong Mo","raw_affiliation_strings":["Department of Chemistry, Digital Technology Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Digital Technology Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, and Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008","institution_ids":["https://openalex.org/I130238516","https://openalex.org/I141649380","https://openalex.org/I4400573273"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5051728653"],"corresponding_institution_ids":["https://openalex.org/I130238516","https://openalex.org/I141649380","https://openalex.org/I4400573273"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":2.2295,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.88809049,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"6","issue":"8","first_page":"2402","last_page":"2410"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"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":0.9984999895095825,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0006000000284984708,"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"}},{"id":"https://openalex.org/T10523","display_name":"Atomic and Molecular Physics","score":9.999999747378752e-05,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/charge-delocalization","display_name":"charge delocalization","score":0.9340000152587891},{"id":"https://openalex.org/keywords/valence-bond-theory","display_name":"valence bond theory","score":0.8930000066757202},{"id":"https://openalex.org/keywords/charge-transfer-states","display_name":"charge-transfer states","score":0.7549999952316284},{"id":"https://openalex.org/keywords/static-correlation","display_name":"static correlation","score":0.7699999809265137},{"id":"https://openalex.org/keywords/macromolecular-systems","display_name":"macromolecular systems","score":0.6349999904632568},{"id":"https://openalex.org/keywords/exchange-repulsion","display_name":"exchange repulsion","score":0.9200000166893005}],"concepts":[{"id":"https://openalex.org/C70050531","wikidata":"https://www.wikidata.org/wiki/Q899089","display_name":"Delocalized electron","level":2,"score":0.9123881459236145},{"id":"https://openalex.org/C178429038","wikidata":"https://www.wikidata.org/wiki/Q517973","display_name":"Valence bond theory","level":4,"score":0.6761124134063721},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.5549392104148865},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.5272050499916077},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5026736259460449},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.46032893657684326},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.4571232199668884},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.43838343024253845},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3794199526309967},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3361794948577881},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.2556302547454834}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ct100292g","doi":"https://doi.org/10.1021/ct100292g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ct100292g","pdf_url":null,"source":{"id":"https://openalex.org/S189701308","display_name":"Journal of Chemical Theory and Computation","issn_l":"1549-9618","issn":["1549-9618","1549-9626"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-2","ki-jl-2","medline","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Theory and Computation","raw_type":"journal-article"},{"id":"pmid:26613495","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26613495","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,"listed_in":[],"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 chemical theory and computation","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W973791237","https://openalex.org/W1965374662","https://openalex.org/W1965384491","https://openalex.org/W1973240967","https://openalex.org/W1975160218","https://openalex.org/W1979939908","https://openalex.org/W1991935221","https://openalex.org/W1992865424","https://openalex.org/W1993999000","https://openalex.org/W1995289651","https://openalex.org/W1996403326","https://openalex.org/W2021447121","https://openalex.org/W2022950330","https://openalex.org/W2026955394","https://openalex.org/W2027814028","https://openalex.org/W2028281685","https://openalex.org/W2029729798","https://openalex.org/W2036064962","https://openalex.org/W2036085011","https://openalex.org/W2042883683","https://openalex.org/W2051648599","https://openalex.org/W2059121232","https://openalex.org/W2061032090","https://openalex.org/W2062606596","https://openalex.org/W2065655440","https://openalex.org/W2067540765","https://openalex.org/W2071664361","https://openalex.org/W2072661618","https://openalex.org/W2075417631","https://openalex.org/W2080385432","https://openalex.org/W2086146215","https://openalex.org/W2086304703","https://openalex.org/W2089401955","https://openalex.org/W2093534098","https://openalex.org/W2094773421","https://openalex.org/W2101289860","https://openalex.org/W2109209957","https://openalex.org/W2110574506","https://openalex.org/W2114030802","https://openalex.org/W2119043921","https://openalex.org/W2132334029","https://openalex.org/W2145065557","https://openalex.org/W2148058210","https://openalex.org/W2151495850","https://openalex.org/W2157915887","https://openalex.org/W2158393027","https://openalex.org/W2162546656","https://openalex.org/W2169760945","https://openalex.org/W2952478318"],"related_works":["https://openalex.org/W2068233708","https://openalex.org/W2003655680","https://openalex.org/W2007126802","https://openalex.org/W1748549076","https://openalex.org/W2003306143","https://openalex.org/W4230952854","https://openalex.org/W2093617720","https://openalex.org/W2489711508","https://openalex.org/W2110574506","https://openalex.org/W1968638729"],"abstract_inverted_index":{"The":[0,135,155,184],"mixed":[1],"molecular":[2,49,63],"orbital":[3],"and":[4,47,109,175,190],"valence":[5,29],"bond":[6,30],"(MOVB)":[7],"method":[8,186],"has":[9],"been":[10],"used":[11],"to":[12,19,103,193],"generalize":[13],"the":[14,26,33,48,52,72,85,96,99],"explicit":[15],"polarization":[16],"(X-Pol)":[17],"potential":[18],"incorporate":[20,194],"charge":[21,79,104,166,173,195],"delocalization":[22,80,105,114,174,196],"resonance":[23,177],"effects":[24],"in":[25],"framework":[27],"of":[28,51,98,112,163],"theory.":[31],"In":[32,71,119],"original":[34],"X-Pol":[35,74],"method,":[36],"a":[37,110,160,188],"macromolecular":[38,205],"system":[39,53],"is":[40,159],"partitioned":[41],"into":[42,91,133,198],"individual":[43],"fragments":[44],"or":[45],"blocks,":[46],"orbitals":[50,64],"are":[54,66],"strictly":[55],"localized":[56],"within":[57],"each":[58,141],"block.":[59],"Consequently,":[60],"these":[61,199],"block-localized":[62],"(BLMOs)":[65],"nonorthogonal":[67],"across":[68],"different":[69],"blocks.":[70,94,154],"generalized":[73],"(GX-Pol)":[75],"theory,":[76],"we":[77],"construct":[78],"VB":[81],"states":[82,115,123],"by":[83,128],"expanding":[84],"localization":[86],"space":[87,101],"from":[88],"monomer":[89,107,131],"blocks":[90,132],"pairwise":[92,113],"delocalized":[93,122],"Thus,":[95],"expansion":[97],"basis":[100],"leads":[102],"between":[106],"pairs,":[108],"series":[111],"can":[116,124,143],"be":[117,125,144],"constructed.":[118],"general,":[120],"L-body":[121,165],"analogously":[126],"defined":[127],"grouping":[129],"L":[130],"one.":[134],"Hartree":[136],"product":[137],"wave":[138,157],"function":[139,158],"for":[140,204],"state":[142],"fully":[145],"antisymmetrized,":[146],"which":[147,171],"introduces":[148],"explicitly":[149,197],"exchange":[150],"repulsion":[151],"among":[152],"all":[153,164],"GX-Pol":[156,185],"linear":[161],"combination":[162],"transfer":[167],"(valence":[168],"bond)":[169],"states,":[170],"incorporates":[172],"their":[176],"as":[178,180],"well":[179],"static":[181],"correlation":[182],"effects.":[183],"provides":[187],"general":[189],"rigorous":[191],"theory":[192],"fragment-based":[200],"electronic":[201],"structural":[202],"methods":[203],"systems.":[206]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":5}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2016-06-24T00:00:00"}
