{"id":"https://openalex.org/W2095222653","doi":"https://doi.org/10.1021/ci0000272","title":"Molecular Electronic Density Fitting Using Elementary Jacobi Rotations under Atomic Shell Approximation","display_name":"Molecular Electronic Density Fitting Using Elementary Jacobi Rotations under Atomic Shell Approximation","publication_year":2000,"publication_date":"2000-07-18","ids":{"openalex":"https://openalex.org/W2095222653","doi":"https://doi.org/10.1021/ci0000272","mag":"2095222653","pmid":"https://pubmed.ncbi.nlm.nih.gov/11045812"},"language":"en","primary_location":{"id":"doi:10.1021/ci0000272","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0000272","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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 Information and Computer Sciences","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/A5110623169","display_name":"Llu\u0131\u0301s 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\u00eds Amat","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalonia, Spain"],"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalonia, 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\u00f3-Dorca","raw_affiliation_strings":["Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalonia, Spain"],"affiliations":[{"raw_affiliation_string":"Institute of Computational Chemistry, University of Girona, 17071 Girona, Catalonia, Spain","institution_ids":["https://openalex.org/I251424209"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5110623169"],"corresponding_institution_ids":["https://openalex.org/I251424209"],"apc_list":null,"apc_paid":null,"fwci":3.1793,"has_fulltext":false,"cited_by_count":58,"citation_normalized_percentile":{"value":0.92029888,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"40","issue":"5","first_page":"1188","last_page":"1198"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9986000061035156,"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":0.9976000189781189,"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/electron-density","display_name":"Electron density","score":0.63810133934021},{"id":"https://openalex.org/keywords/electronic-density","display_name":"Electronic density","score":0.5266680121421814},{"id":"https://openalex.org/keywords/probability-density-function","display_name":"Probability density function","score":0.47236186265945435},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.46415314078330994},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.46296241879463196},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.4410534203052521},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.43641749024391174},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.43229180574417114},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.4293968975543976},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.42719602584838867},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.42043763399124146},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.4177038073539734},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.3953220248222351},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.3639744520187378},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.347439169883728},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3258286416530609},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.30219942331314087},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.2516719698905945},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.11849164962768555}],"concepts":[{"id":"https://openalex.org/C125485243","wikidata":"https://www.wikidata.org/wiki/Q905186","display_name":"Electron density","level":3,"score":0.63810133934021},{"id":"https://openalex.org/C92915299","wikidata":"https://www.wikidata.org/wiki/Q905186","display_name":"Electronic density","level":3,"score":0.5266680121421814},{"id":"https://openalex.org/C197055811","wikidata":"https://www.wikidata.org/wiki/Q207522","display_name":"Probability density function","level":2,"score":0.47236186265945435},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.46415314078330994},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.46296241879463196},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.4410534203052521},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.43641749024391174},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.43229180574417114},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.4293968975543976},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.42719602584838867},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.42043763399124146},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.4177038073539734},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.3953220248222351},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3639744520187378},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.347439169883728},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3258286416530609},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.30219942331314087},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2516719698905945},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.11849164962768555},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.0},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci0000272","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0000272","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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 Information and Computer Sciences","raw_type":"journal-article"},{"id":"pmid:11045812","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11045812","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 chemical information and computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W431748896","https://openalex.org/W646901735","https://openalex.org/W1524878541","https://openalex.org/W1550381457","https://openalex.org/W1965895386","https://openalex.org/W1966309719","https://openalex.org/W1966480733","https://openalex.org/W1968965299","https://openalex.org/W1970968030","https://openalex.org/W1972584430","https://openalex.org/W1975708211","https://openalex.org/W1979417190","https://openalex.org/W1985305274","https://openalex.org/W1988598875","https://openalex.org/W1998575348","https://openalex.org/W1999354139","https://openalex.org/W2016321311","https://openalex.org/W2024322668","https://openalex.org/W2029449505","https://openalex.org/W2032565031","https://openalex.org/W2033593318","https://openalex.org/W2036800602","https://openalex.org/W2038443012","https://openalex.org/W2038496679","https://openalex.org/W2044713075","https://openalex.org/W2067276647","https://openalex.org/W2067941294","https://openalex.org/W2080927378","https://openalex.org/W2085909738","https://openalex.org/W2088177744","https://openalex.org/W2090018656","https://openalex.org/W2109324847","https://openalex.org/W2114616098","https://openalex.org/W2483177585","https://openalex.org/W2495796949","https://openalex.org/W2951803726"],"related_works":["https://openalex.org/W2092338583","https://openalex.org/W2066711016","https://openalex.org/W2007407272","https://openalex.org/W4230157914","https://openalex.org/W2570294248","https://openalex.org/W2026362408","https://openalex.org/W1985099236","https://openalex.org/W2012408049","https://openalex.org/W2387820887","https://openalex.org/W2090730465"],"abstract_inverted_index":{"Fitted":[0],"electron":[1,62,111,132,223],"density":[2,48,63,89,112,127,133,204,233],"functions":[3,64,216,234],"constitute":[4],"an":[5,96,109],"important":[6],"step":[7],"in":[8,18,44,136,152],"quantum":[9,23,171],"similarity":[10,24],"studies.":[11],"This":[12,59],"fact":[13],"not":[14],"only":[15],"is":[16,158,167,196,211,248],"presented":[17],"the":[19,33,36,54,73,84,88,100,116,119,155,164,193,201,207,219],"published":[20],"papers":[21],"concerning":[22],"measures":[25],"(QSM),":[26],"but":[27],"also":[28,255],"can":[29,49],"be":[30,50,79,182],"associated":[31],"with":[32,72],"success":[34],"of":[35,69,87,144,188,192,228,239],"developed":[37],"fitting":[38,113,156],"algorithms.":[39],"As":[40],"has":[41],"been":[42],"demonstrated":[43],"previous":[45],"work,":[46],"electronic":[47],"accurately":[51],"fitted":[52,243],"using":[53,184,200,241],"atomic":[55,126,145,245],"shell":[56],"approximation":[57],"(ASA).":[58],"methodology":[60,157],"expresses":[61],"as":[65,91,108,140,178,206],"a":[66,92,137,141,186,236,242],"linear":[67],"combination":[68],"spherical":[70],"functions,":[71,128],"constraint":[74],"that":[75,199],"expansion":[76],"coefficients":[77],"must":[78],"positive":[80],"definite,":[81],"to":[82,124,160,197,213,218],"preserve":[83],"statistical":[85],"meaning":[86],"function":[90,205],"probability":[93],"distribution.":[94],"Recently,":[95],"algorithm":[97,121],"based":[98],"on":[99],"elementary":[101],"Jacobi":[102],"rotations":[103],"(EJR)":[104],"technique":[105],"was":[106,122,134],"proven":[107],"efficient":[110],"procedure.":[114],"In":[115],"preceding":[117],"studies,":[118,173],"EJR":[120],"employed":[123],"fit":[125,214],"and":[129,230,250],"subsequently":[130],"molecular":[131,161,175,222,231],"built":[135],"promolecular":[138,165,202,229],"way":[139],"simple":[142],"sum":[143],"densities.":[146],"Following":[147],"previously":[148],"established":[149],"computational":[150],"developments,":[151],"this":[153],"paper":[154],"applied":[159],"systems.":[162],"Although":[163],"approach":[166],"sufficiently":[168],"accurate":[169],"for":[170,235],"QSPR":[172],"some":[174,251],"properties,":[176],"such":[177,185],"electrostatic":[179],"potentials,":[180],"cannot":[181],"described":[183],"level":[187],"approximation.":[189],"The":[190],"purpose":[191],"present":[194],"contribution":[195],"demonstrate":[198],"ASA":[203,232],"starting":[208],"point,":[209],"it":[210],"possible":[212],"ASA-type":[215],"easily":[217],"ab":[220],"initio":[221],"density.":[224],"A":[225],"comparative":[226],"study":[227],"large":[237],"set":[238,247],"molecules":[240],"6-311G":[244],"basis":[246],"presented,":[249],"application":[252],"examples":[253],"are":[254],"discussed.":[256]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":7}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}