{"id":"https://openalex.org/W2128554293","doi":"https://doi.org/10.1002/jcc.540140706","title":"Suitability of the PM3\u2010derived molecular electrostatic potentials","display_name":"Suitability of the PM3\u2010derived molecular electrostatic potentials","publication_year":1993,"publication_date":"1993-07-01","ids":{"openalex":"https://openalex.org/W2128554293","doi":"https://doi.org/10.1002/jcc.540140706","mag":"2128554293"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540140706","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140706","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/A5033713946","display_name":"Carlos Alem\u00e1n","orcid":"https://orcid.org/0000-0003-4462-6075"},"institutions":[{"id":"https://openalex.org/I9617848","display_name":"Universitat Polit\u00e8cnica de Catalunya","ror":"https://ror.org/03mb6wj31","country_code":"ES","type":"education","lineage":["https://openalex.org/I9617848"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Carlos Alem\u00e1n","raw_affiliation_strings":["Departament d'Enginyeria Qui\u0301mica, ETSEIB, Universitat Politec\u0300nica de Catalunya, Avgda Diagonal 647, Barcelona 08028, Spain","Departament d'Enginyeria Qu\u00edmica, ETSEIB, Universitat Politec\u0300nica de Catalunya, Avgda Diagonal 647, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Departament d'Enginyeria Qui\u0301mica, ETSEIB, Universitat Politec\u0300nica de Catalunya, Avgda Diagonal 647, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I9617848"]},{"raw_affiliation_string":"Departament d'Enginyeria Qu\u00edmica, ETSEIB, Universitat Politec\u0300nica de Catalunya, Avgda Diagonal 647, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I9617848"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058817123","display_name":"F. Javier Luque","orcid":"https://orcid.org/0000-0002-8049-3567"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"F.J. Luque","raw_affiliation_strings":["Departament de Farma\u0301cia, Unitat Fisicoqui\u0301cia, Facultat de Farma\u0300cia, Barcelona 08028, Spain","Departament de Farm\u00e1cia, Unitat Fisicoqu\u00edcia, Facultat de Farm\u00e0cia, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Farma\u0301cia, Unitat Fisicoqui\u0301cia, Facultat de Farma\u0300cia, Barcelona 08028, Spain","institution_ids":[]},{"raw_affiliation_string":"Departament de Farm\u00e1cia, Unitat Fisicoqu\u00edcia, Facultat de Farm\u00e0cia, Barcelona 08028, Spain","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5006399866","display_name":"Modesto Orozco","orcid":"https://orcid.org/0000-0002-8608-3278"},"institutions":[{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"M. Orozco","raw_affiliation_strings":["Departament de Bioqui\u0301mica, Facultat de Qui\u0301mica, Universitat de Barcelona, C/ Marti\u0301 i Franque\u0300s 1, Barcelona 08028, Spain","Departament de Bioqu\u00edmica, Facultat de Qu\u00edmica, Universitat de Barcelona, C/ Mart\u00ed i Franqu\u00e8s 1, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Bioqui\u0301mica, Facultat de Qui\u0301mica, Universitat de Barcelona, C/ Marti\u0301 i Franque\u0300s 1, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Bioqu\u00edmica, Facultat de Qu\u00edmica, Universitat de Barcelona, C/ Mart\u00ed i Franqu\u00e8s 1, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5006399866"],"corresponding_institution_ids":["https://openalex.org/I71999127"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":5.6497,"has_fulltext":false,"cited_by_count":66,"citation_normalized_percentile":{"value":0.97117692,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"14","issue":"7","first_page":"799","last_page":"808"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"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"}},"topics":[{"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/T11878","display_name":"Solid-state spectroscopy and crystallography","score":0.9926000237464905,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12579","display_name":"Muon and positron interactions and applications","score":0.9894999861717224,"subfield":{"id":"https://openalex.org/subfields/2211","display_name":"Mechanics of Materials"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/mndo","display_name":"MNDO","score":0.839504599571228},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.7227516174316406},{"id":"https://openalex.org/keywords/dipole","display_name":"Dipole","score":0.6901054382324219},{"id":"https://openalex.org/keywords/wave-function","display_name":"Wave function","score":0.6357576847076416},{"id":"https://openalex.org/keywords/maxima-and-minima","display_name":"Maxima and minima","score":0.6213506460189819},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5577083826065063},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4838482439517975},{"id":"https://openalex.org/keywords/electrostatics","display_name":"Electrostatics","score":0.44736456871032715},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.374186635017395},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.3735727071762085},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.27330252528190613},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.23544061183929443},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.19996002316474915},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.04866483807563782},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.04538780450820923}],"concepts":[{"id":"https://openalex.org/C2778153843","wikidata":"https://www.wikidata.org/wiki/Q6716898","display_name":"MNDO","level":3,"score":0.839504599571228},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7227516174316406},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.6901054382324219},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.6357576847076416},{"id":"https://openalex.org/C186633575","wikidata":"https://www.wikidata.org/wiki/Q845060","display_name":"Maxima and minima","level":2,"score":0.6213506460189819},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5577083826065063},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4838482439517975},{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.44736456871032715},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.374186635017395},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3735727071762085},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.27330252528190613},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.23544061183929443},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.19996002316474915},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.04866483807563782},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.04538780450820923},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540140706","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140706","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":52,"referenced_works":["https://openalex.org/W121851506","https://openalex.org/W147939656","https://openalex.org/W166036436","https://openalex.org/W167774690","https://openalex.org/W190184029","https://openalex.org/W1005476206","https://openalex.org/W1536101109","https://openalex.org/W1799344244","https://openalex.org/W1813929025","https://openalex.org/W1966177086","https://openalex.org/W1972782307","https://openalex.org/W1973269830","https://openalex.org/W1973899958","https://openalex.org/W1976085322","https://openalex.org/W1976106600","https://openalex.org/W1977192733","https://openalex.org/W1984552405","https://openalex.org/W1987133783","https://openalex.org/W1992599818","https://openalex.org/W1996305503","https://openalex.org/W1999612778","https://openalex.org/W2016549090","https://openalex.org/W2026206751","https://openalex.org/W2038034319","https://openalex.org/W2051026248","https://openalex.org/W2055304170","https://openalex.org/W2062878134","https://openalex.org/W2065646705","https://openalex.org/W2075631363","https://openalex.org/W2077973224","https://openalex.org/W2078563016","https://openalex.org/W2081270303","https://openalex.org/W2081847959","https://openalex.org/W2086363209","https://openalex.org/W2095474273","https://openalex.org/W2095574927","https://openalex.org/W2102537419","https://openalex.org/W2107029002","https://openalex.org/W2113072231","https://openalex.org/W2125054803","https://openalex.org/W2127336290","https://openalex.org/W2137056475","https://openalex.org/W2155358697","https://openalex.org/W2155524113","https://openalex.org/W2161642759","https://openalex.org/W2171699739","https://openalex.org/W2203708927","https://openalex.org/W2333131333","https://openalex.org/W2949178725","https://openalex.org/W2951402732","https://openalex.org/W3004992836","https://openalex.org/W3005018350"],"related_works":["https://openalex.org/W2132981561","https://openalex.org/W2005501661","https://openalex.org/W2083466980","https://openalex.org/W2008195122","https://openalex.org/W1994111383","https://openalex.org/W1975095274","https://openalex.org/W2008843867","https://openalex.org/W2010850091","https://openalex.org/W1991155213","https://openalex.org/W2026489255"],"abstract_inverted_index":{"Abstract":[0],"A":[1],"systematic":[2],"study":[3,77],"of":[4,7,57,78,89],"the":[5,28,37,47,58,76,79],"suitability":[6],"PM3\u2010derived":[8],"molecular":[9],"electrostatic":[10,19,23,90],"potentials":[11],"(MEPs)":[12],"is":[13,71],"presented.":[14],"Forty\u2010six":[15],"MEP":[16,80],"minima,":[17],"81":[18],"charges,":[20],"and":[21,31,50,63],"17":[22],"dipoles":[24],"were":[25],"determined":[26],"at":[27],"PM3":[29,70],"level":[30],"compared":[32],"with":[33],"those":[34],"obtained":[35],"from":[36,46],"ab":[38,64],"initio":[39,65],"6\u201031G*":[40,66],"wave":[41,52],"function,":[42],"as":[43,45,86],"well":[44],"semiempirical":[48,62],"MNDO":[49],"AM1":[51],"functions.":[53],"The":[54],"statistical":[55],"results":[56],"comparison":[59],"analysis":[60],"between":[61],"MEPs":[67],"show":[68],"that":[69],"in":[72],"general":[73],"reliable":[74],"for":[75],"minima":[81],"but":[82],"a":[83,87],"mediocre":[84],"method":[85],"source":[88],"charges.":[91],"\u00a9":[92],"1993":[93],"John":[94],"Wiley":[95],"&amp;":[96],"Sons,":[97],"Inc.":[98]},"counts_by_year":[{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2013,"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"}
