{"id":"https://openalex.org/W1972584430","doi":"https://doi.org/10.1002/(sici)1096-987x(19990715)20:9<911::aid-jcc2>3.0.co;2-o","title":"Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diamminedichloroplatinum(II) complex as an application example","display_name":"Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diamminedichloroplatinum(II) complex as an application example","publication_year":1999,"publication_date":"1999-07-15","ids":{"openalex":"https://openalex.org/W1972584430","doi":"https://doi.org/10.1002/(sici)1096-987x(19990715)20:9<911::aid-jcc2>3.0.co;2-o","mag":"1972584430"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19990715)20:9<911::aid-jcc2>3.0.co;2-o","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19990715)20:9<911::aid-jcc2>3.0.co;2-o","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/A5109921452","display_name":"Llu\ufffds Amat","orcid":null},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"University of Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Llu\ufffds Amat","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona, Catalonia 17071, Spain","Institute of Computational Chemistry, University of Girona , Catalonia, 17071, Spain"],"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona, Catalonia 17071, Spain","institution_ids":["https://openalex.org/I251424209"]},{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona , Catalonia, 17071, Spain","institution_ids":["https://openalex.org/I251424209"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5015514236","display_name":"Ramon Carb\u00f3\u2010Dorca","orcid":"https://orcid.org/0000-0002-9219-0686"},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"University of Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Ramon Carb\ufffd-Dorca","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona , Catalonia, 17071, Spain"],"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona , Catalonia, 17071, Spain","institution_ids":["https://openalex.org/I251424209"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5109921452"],"corresponding_institution_ids":["https://openalex.org/I251424209"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":6.885,"has_fulltext":false,"cited_by_count":78,"citation_normalized_percentile":{"value":0.97954706,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"20","issue":"9","first_page":"911","last_page":"920"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9987999796867371,"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"}},"topics":[{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9987999796867371,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.998199999332428,"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":0.998199999332428,"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/gaussian","display_name":"Gaussian","score":0.5457590818405151},{"id":"https://openalex.org/keywords/basis","display_name":"Basis (linear algebra)","score":0.5202295184135437},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.5103628039360046},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.49363458156585693},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4737045466899872},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.42214006185531616},{"id":"https://openalex.org/keywords/probability-density-function","display_name":"Probability density function","score":0.41215255856513977},{"id":"https://openalex.org/keywords/taylor-series","display_name":"Taylor series","score":0.411324679851532},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.40981876850128174},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.39234820008277893},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.3868822157382965},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.3753591775894165},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3081158399581909},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.27722641825675964},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.22625726461410522},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.2209162712097168},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2057005763053894},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.10748007893562317},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.1024041473865509}],"concepts":[{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.5457590818405151},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.5202295184135437},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5103628039360046},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.49363458156585693},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4737045466899872},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.42214006185531616},{"id":"https://openalex.org/C197055811","wikidata":"https://www.wikidata.org/wiki/Q207522","display_name":"Probability density function","level":2,"score":0.41215255856513977},{"id":"https://openalex.org/C158946198","wikidata":"https://www.wikidata.org/wiki/Q131187","display_name":"Taylor series","level":2,"score":0.411324679851532},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.40981876850128174},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.39234820008277893},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.3868822157382965},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.3753591775894165},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3081158399581909},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.27722641825675964},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.22625726461410522},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.2209162712097168},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2057005763053894},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.10748007893562317},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.1024041473865509},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19990715)20:9<911::aid-jcc2>3.0.co;2-o","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19990715)20:9<911::aid-jcc2>3.0.co;2-o","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":29,"referenced_works":["https://openalex.org/W69175378","https://openalex.org/W298993012","https://openalex.org/W646901735","https://openalex.org/W988663739","https://openalex.org/W1524878541","https://openalex.org/W1966309719","https://openalex.org/W1966480733","https://openalex.org/W1970968030","https://openalex.org/W1995810957","https://openalex.org/W1998575348","https://openalex.org/W2007618885","https://openalex.org/W2013684691","https://openalex.org/W2029449505","https://openalex.org/W2033593318","https://openalex.org/W2039322865","https://openalex.org/W2039861717","https://openalex.org/W2040003659","https://openalex.org/W2043162250","https://openalex.org/W2079743770","https://openalex.org/W2082719796","https://openalex.org/W2085909738","https://openalex.org/W2090018656","https://openalex.org/W2109324847","https://openalex.org/W2137852732","https://openalex.org/W2140711242","https://openalex.org/W2315127070","https://openalex.org/W2492071349","https://openalex.org/W4210758999","https://openalex.org/W4230151690"],"related_works":["https://openalex.org/W1975169757","https://openalex.org/W2207490187","https://openalex.org/W1999589640","https://openalex.org/W3022790764","https://openalex.org/W2003466108","https://openalex.org/W2026775973","https://openalex.org/W2068061344","https://openalex.org/W2171422241","https://openalex.org/W2060499142","https://openalex.org/W2037687311"],"abstract_inverted_index":{"A":[0],"consistent":[1],"set":[2,110,125],"of":[3,32,39,55,92,126,144,173,199],"fitted":[4,120],"electronic":[5,41],"density":[6,42,129],"functions":[7,43,130],"was":[8,64,68,119],"generated":[9],"for":[10,111,147,180],"the":[11,22,37,52,56,77,83,89,93,156,171,193,196],"elements":[12],"from":[13,121,177],"hydrogen":[14],"to":[15,73,87,114,163,170,191],"radon":[16],"using":[17,187],"an":[18,96],"algorithm":[19,97],"based":[20,98],"on":[21,99],"elementary":[23],"Jacobi":[24],"rotations":[25],"(EJR)":[26],"technique.":[27],"The":[28,61],"main":[29],"distinguishing":[30],"attribute":[31],"this":[33,50,71],"fitting":[34,78],"procedure":[35],"is":[36,59,116,166],"production":[38],"approximated":[40],"with":[44,183],"positive":[45],"definite":[46],"expansion":[47],"coefficients;":[48],"in":[49,70,141,149],"way,":[51],"statistical":[53],"meaning":[54],"probability":[57],"distribution":[58],"preserved.":[60],"methodology,":[62],"which":[63],"fully":[65],"described":[66],"previously,":[67],"modified":[69],"work":[72],"improve":[74],"and":[75,137],"accelerate":[76],"procedure.":[79],"This":[80,168],"variation":[81],"concerns":[82],"optimization":[84],"method":[85],"employed":[86,140],"obtain":[88],"optimal":[90],"angle":[91],"EJR,":[94],"implementing":[95],"a":[100,105,122,159],"Taylor":[101],"series":[102],"expansion.":[103],"Additionally,":[104],"new":[106],"1S-Type":[107],"Gaussian":[108],"basis":[109,124,157],"atoms":[112],"H":[113],"Rn":[115],"presented,":[117],"that":[118],"primitive":[123],"Huzinaga.":[127],"Fitted":[128],"facilitate":[131],"theoretical":[132,189],"calculations":[133],"over":[134],"large":[135],"molecules":[136],"may":[138],"be":[139],"many":[142],"areas":[143],"computational":[145],"chemistry,":[146],"example,":[148],"quantum":[150],"similarity":[151],"measures":[152],"(QSM).":[153],"To":[154],"verify":[155],"set,":[158],"sound":[160],"example":[161],"related":[162],"QSM":[164],"applications":[165],"given.":[167],"corresponds":[169],"comparison":[172],"experimental":[174],"structures":[175],"obtained":[176],"X-ray":[178],"determination":[179],"cis-diamminedichloroplatinum(II)":[181],"complex":[182],"optimized":[184],"molecular":[185],"geometries":[186],"several":[188],"methods":[190],"quantify":[192],"differences":[194],"between":[195],"analyzed":[197],"levels":[198],"theory.":[200],"\u00a91999":[201],"John":[202],"Wiley":[203],"&":[204],"Sons,":[205],"Inc.":[206],"J":[207],"Comput":[208],"Chem":[209],"20:":[210],"911\u2013920,":[211],"1999":[212]},"counts_by_year":[{"year":2023,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":6}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}