{"id":"https://openalex.org/W2022534117","doi":"https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<87::aid-jcc8>3.0.co;2-x","title":"Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches","display_name":"Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches","publication_year":1996,"publication_date":"1996-01-15","ids":{"openalex":"https://openalex.org/W2022534117","doi":"https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<87::aid-jcc8>3.0.co;2-x","mag":"2022534117"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19960115)17:1<87::aid-jcc8>3.0.co;2-x","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<87::aid-jcc8>3.0.co;2-x","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/A5062427566","display_name":"Dirk Bakowies","orcid":"https://orcid.org/0000-0002-8787-6990"},"institutions":[{"id":"https://openalex.org/I202697423","display_name":"University of Zurich","ror":"https://ror.org/02crff812","country_code":"CH","type":"education","lineage":["https://openalex.org/I202697423"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Dirk Bakowies","raw_affiliation_strings":["Organisch-Chemisches Institut, Universita\u0308t Zu\u0308rich, Winterthurerstr. 190, CH-8057 Zu\u0308rich, Switzerland","Organisch\u2010chemisches Institut, Universit\u00e4t Z\u00fcrich, Winterthurerstrasse 190, CH\u20108057 Z\u00fcrich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Organisch-Chemisches Institut, Universita\u0308t Zu\u0308rich, Winterthurerstr. 190, CH-8057 Zu\u0308rich, Switzerland","institution_ids":["https://openalex.org/I202697423"]},{"raw_affiliation_string":"Organisch\u2010chemisches Institut, Universit\u00e4t Z\u00fcrich, Winterthurerstrasse 190, CH\u20108057 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I202697423"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5073581192","display_name":"Walter Thiel","orcid":"https://orcid.org/0000-0001-6780-0350"},"institutions":[{"id":"https://openalex.org/I202697423","display_name":"University of Zurich","ror":"https://ror.org/02crff812","country_code":"CH","type":"education","lineage":["https://openalex.org/I202697423"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Walter Thiel","raw_affiliation_strings":["Organisch-Chemisches Institut, Universita\u0308t Zu\u0308rich, Winterthurerstr. 190, CH-8057 Zu\u0308rich, Switzerland","Organisch\u2010chemisches Institut, Universit\u00e4t Z\u00fcrich, Winterthurerstrasse 190, CH\u20108057 Z\u00fcrich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Organisch-Chemisches Institut, Universita\u0308t Zu\u0308rich, Winterthurerstr. 190, CH-8057 Zu\u0308rich, Switzerland","institution_ids":["https://openalex.org/I202697423"]},{"raw_affiliation_string":"Organisch\u2010chemisches Institut, Universit\u00e4t Z\u00fcrich, Winterthurerstrasse 190, CH\u20108057 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I202697423"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5062427566"],"corresponding_institution_ids":["https://openalex.org/I202697423"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":7.2496,"has_fulltext":false,"cited_by_count":112,"citation_normalized_percentile":{"value":0.97854353,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"17","issue":"1","first_page":"87","last_page":"108"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998000264167786,"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":0.9998000264167786,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9997000098228455,"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":0.9991000294685364,"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/mndo","display_name":"MNDO","score":0.8859859704971313},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.7905223965644836},{"id":"https://openalex.org/keywords/partial-charge","display_name":"Partial charge","score":0.5751140713691711},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.49513664841651917},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4678930342197418},{"id":"https://openalex.org/keywords/electrostatics","display_name":"Electrostatics","score":0.4606584906578064},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.4488461911678314},{"id":"https://openalex.org/keywords/wave-function","display_name":"Wave function","score":0.4458044767379761},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4427308440208435},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.4307267367839813},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.326924592256546},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.32512494921684265},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3186397850513458},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.13283580541610718}],"concepts":[{"id":"https://openalex.org/C2778153843","wikidata":"https://www.wikidata.org/wiki/Q6716898","display_name":"MNDO","level":3,"score":0.8859859704971313},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7905223965644836},{"id":"https://openalex.org/C12892243","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Partial charge","level":3,"score":0.5751140713691711},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.49513664841651917},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4678930342197418},{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.4606584906578064},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.4488461911678314},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.4458044767379761},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4427308440208435},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.4307267367839813},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.326924592256546},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.32512494921684265},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3186397850513458},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.13283580541610718}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19960115)17:1<87::aid-jcc8>3.0.co;2-x","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<87::aid-jcc8>3.0.co;2-x","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"},{"id":"pmh:oai:pure.mpg.de:item_2171704","is_oa":false,"landing_page_url":"http://hdl.handle.net/11858/00-001M-0000-0027-C13D-5","pdf_url":null,"source":{"id":"https://openalex.org/S4306400654","display_name":"MPG.PuRe (Max Planck Society)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I149899117","host_organization_name":"Max Planck Society","host_organization_lineage":["https://openalex.org/I149899117"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Computational Chemistry","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5199999809265137,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":64,"referenced_works":["https://openalex.org/W1507411402","https://openalex.org/W1570819686","https://openalex.org/W1607286065","https://openalex.org/W1650728208","https://openalex.org/W1972986356","https://openalex.org/W1976106600","https://openalex.org/W1976161355","https://openalex.org/W1980763351","https://openalex.org/W1982150919","https://openalex.org/W1985010001","https://openalex.org/W1986321761","https://openalex.org/W1987921019","https://openalex.org/W1989537588","https://openalex.org/W1993007154","https://openalex.org/W1993383767","https://openalex.org/W1996305503","https://openalex.org/W1999612778","https://openalex.org/W2000219995","https://openalex.org/W2004303971","https://openalex.org/W2004549828","https://openalex.org/W2008517160","https://openalex.org/W2008708918","https://openalex.org/W2014967136","https://openalex.org/W2018520573","https://openalex.org/W2024885566","https://openalex.org/W2025349713","https://openalex.org/W2027815611","https://openalex.org/W2030460067","https://openalex.org/W2035199159","https://openalex.org/W2035730339","https://openalex.org/W2038034319","https://openalex.org/W2039604139","https://openalex.org/W2044202126","https://openalex.org/W2045398193","https://openalex.org/W2051622977","https://openalex.org/W2051707493","https://openalex.org/W2063831812","https://openalex.org/W2064262385","https://openalex.org/W2065655440","https://openalex.org/W2067014001","https://openalex.org/W2073719937","https://openalex.org/W2075319961","https://openalex.org/W2077973224","https://openalex.org/W2081148503","https://openalex.org/W2081396007","https://openalex.org/W2082556495","https://openalex.org/W2089431382","https://openalex.org/W2091124491","https://openalex.org/W2102537419","https://openalex.org/W2104983842","https://openalex.org/W2106702778","https://openalex.org/W2113072231","https://openalex.org/W2128554293","https://openalex.org/W2144173899","https://openalex.org/W2147153945","https://openalex.org/W2152558939","https://openalex.org/W2154181301","https://openalex.org/W2161642759","https://openalex.org/W2170006871","https://openalex.org/W2321440455","https://openalex.org/W2331401785","https://openalex.org/W2984501823","https://openalex.org/W4247139292","https://openalex.org/W4251456001"],"related_works":["https://openalex.org/W2132981561","https://openalex.org/W2005501661","https://openalex.org/W2083466980","https://openalex.org/W2055286424","https://openalex.org/W2008195122","https://openalex.org/W2087913372","https://openalex.org/W1973226380","https://openalex.org/W2043765232","https://openalex.org/W2963694383","https://openalex.org/W2067443551"],"abstract_inverted_index":{"A":[0],"semiempirical":[1,77,106,167],"treatment":[2],"of":[3,20,87,92,127],"electrostatic":[4,21,36,119],"potentials":[5,37,120],"and":[6,28,40,44,53,60,67,130,134,170],"partial":[7],"charges":[8,72,140],"is":[9,45,61,82],"presented.":[10],"These":[11],"are":[12,73,121,152],"the":[13,18,57,85,105,109,116,135,156],"basic":[14],"components":[15],"needed":[16],"for":[17],"evaluation":[19],"interaction":[22],"energies":[23],"in":[24,175],"combined":[25],"quantum":[26],"mechanical":[27,30],"molecular":[29],"approaches.":[31],"The":[32],"procedure":[33],"to":[34,65,103,142],"compute":[35],"uses":[38],"AM1":[39],"MNDO":[41],"wave":[42,168],"functions":[43,169],"based":[46,83],"on":[47,84],"one":[48],"previously":[49],"suggested":[50],"by":[51],"Ford":[52],"Wang.":[54],"It":[55],"retains":[56],"NDDO":[58],"approximation":[59],"thus":[62],"both":[63],"easy":[64],"implement":[66],"computationally":[68],"efficient.":[69],"Partial":[70],"atomic":[71],"derived":[74,139],"from":[75],"a":[76],"charge":[78],"equilibration":[79],"model,":[80],"which":[81,164],"principle":[86],"electronegativity":[88],"equalization.":[89],"Large":[90],"sets":[91],"ab":[93,117,136,161],"initio":[94,118,137,162],"restricted":[95],"Hartee-Fock":[96],"(RHF/6-31G*)":[97],"reference":[98],"data":[99],"have":[100,171],"been":[101,173],"used":[102],"calibrate":[104],"models.":[107],"Applying":[108],"final":[110],"parameters":[111],"(C,":[112],"H,":[113],"N,":[114],"O),":[115],"reproduced":[122],"with":[123],"an":[124],"average":[125],"accuracy":[126],"20%":[128],"(AM1)":[129],"25%":[131],"(MNDO),":[132],"respectively,":[133],"potential":[138],"normally":[141],"within":[143],"0.1":[144],"e.":[145],"In":[146],"most":[147],"cases":[148],"our":[149],"parameterized":[150],"models":[151],"more":[153,158],"accurate":[154],"than":[155],"much":[157],"expensive":[159],"quasi":[160],"techniques,":[163],"employ":[165],"deorthogonalized":[166],"generally":[172],"preferred":[174],"previous":[176],"applications.":[177],"\u00a9":[178],"1996":[179],"John":[180],"Wiley":[181],"&":[182],"Sons,":[183],"Inc.":[184]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}
