{"id":"https://openalex.org/W1967388468","doi":"https://doi.org/10.1002/jcc.540160505","title":"Development of optimized MST/SCRF methods for semiempirical calculations: The MNDO and PM3 Hamiltonians","display_name":"Development of optimized MST/SCRF methods for semiempirical calculations: The MNDO and PM3 Hamiltonians","publication_year":1995,"publication_date":"1995-05-01","ids":{"openalex":"https://openalex.org/W1967388468","doi":"https://doi.org/10.1002/jcc.540160505","mag":"1967388468"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540160505","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160505","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/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":"Modesto Orozco","raw_affiliation_strings":["Departament de Bioqui\u0301mica, Facultat de Qui\u0301mica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, Barcelona 08028, Spain","F. J. Luque, Departament de Farma\u0300cia, Unitat Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","Modesto Orozco, Departament de Bioqui\u0301mica, Facultat de Qui\u0301mica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, Barcelona 08028, Spain","Departament de Bioqu\u00edmica, Facultat de Qu\u00edmica, Universitat de Barcelona, Mart\u00ed i Franqu\u00e8s 1, Barcelona 08028, Spain","F. J. Luque, Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","Modesto Orozco, Departament de Bioqu\u00edmica, Facultat de Qu\u00edmica, Universitat de Barcelona, Mart\u00ed i Franqu\u00e8s 1, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Bioqui\u0301mica, Facultat de Qui\u0301mica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"F. J. Luque, Departament de Farma\u0300cia, Unitat Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Modesto Orozco, Departament de Bioqui\u0301mica, Facultat de Qui\u0301mica, Universitat de Barcelona, 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, Mart\u00ed i Franqu\u00e8s 1, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"F. J. Luque, Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Modesto Orozco, Departament de Bioqu\u00edmica, Facultat de Qu\u00edmica, Universitat de Barcelona, Mart\u00ed i Franqu\u00e8s 1, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018908516","display_name":"M. Bachs","orcid":null},"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":false,"raw_author_name":"M. Bachs","raw_affiliation_strings":["Departament de Farma\u0300cia, Unitat Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Farma\u0300cia, Unitat Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5058817123","display_name":"F. Javier Luque","orcid":"https://orcid.org/0000-0002-8049-3567"},"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":"F. J. Luque","raw_affiliation_strings":["Departament de Farma\u0300cia, Unitat Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","F. J. Luque, Departament de Farma\u0300cia, Unitat Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","Modesto Orozco, Departament de Bioqui\u0301mica, Facultat de Qui\u0301mica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, Barcelona 08028, Spain","Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","F. J. Luque, Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","Modesto Orozco, Departament de Bioqu\u00edmica, Facultat de Qu\u00edmica, Universitat de Barcelona, Mart\u00ed i Franqu\u00e8s 1, Barcelona 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Farma\u0300cia, Unitat Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"F. J. Luque, Departament de Farma\u0300cia, Unitat Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Modesto Orozco, Departament de Bioqui\u0301mica, Facultat de Qui\u0301mica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"F. J. Luque, Departament de Farm\u00e0cia, Unitat Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda Diagonal s/n, Barcelona 08028, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Modesto Orozco, Departament de Bioqu\u00edmica, Facultat de Qu\u00edmica, Universitat de Barcelona, 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","https://openalex.org/A5058817123"],"corresponding_institution_ids":["https://openalex.org/I71999127"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":8.214,"has_fulltext":false,"cited_by_count":97,"citation_normalized_percentile":{"value":0.98614104,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"16","issue":"5","first_page":"563","last_page":"575"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11965","display_name":"Quantum, superfluid, helium dynamics","score":0.9973000288009644,"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/T11965","display_name":"Quantum, superfluid, helium dynamics","score":0.9973000288009644,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9972000122070312,"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/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.996399998664856,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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":0.9457955360412598},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4468555748462677},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.3540336489677429},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.24950474500656128},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.21566754579544067},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.11514255404472351},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.08112549781799316}],"concepts":[{"id":"https://openalex.org/C2778153843","wikidata":"https://www.wikidata.org/wiki/Q6716898","display_name":"MNDO","level":3,"score":0.9457955360412598},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4468555748462677},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3540336489677429},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24950474500656128},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.21566754579544067},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.11514255404472351},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.08112549781799316}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540160505","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160505","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":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.5099999904632568}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":76,"referenced_works":["https://openalex.org/W147939656","https://openalex.org/W392216590","https://openalex.org/W1498235692","https://openalex.org/W1964276913","https://openalex.org/W1969020102","https://openalex.org/W1976106600","https://openalex.org/W1979487364","https://openalex.org/W1980776518","https://openalex.org/W1986230696","https://openalex.org/W1989189386","https://openalex.org/W1989336792","https://openalex.org/W1992378478","https://openalex.org/W1996305503","https://openalex.org/W2001885552","https://openalex.org/W2002268576","https://openalex.org/W2007279618","https://openalex.org/W2007464721","https://openalex.org/W2007644550","https://openalex.org/W2007647320","https://openalex.org/W2009961424","https://openalex.org/W2018823030","https://openalex.org/W2020373579","https://openalex.org/W2020722417","https://openalex.org/W2026062139","https://openalex.org/W2028462745","https://openalex.org/W2028737982","https://openalex.org/W2029581677","https://openalex.org/W2033990154","https://openalex.org/W2038034319","https://openalex.org/W2043560137","https://openalex.org/W2045371864","https://openalex.org/W2046412723","https://openalex.org/W2051767505","https://openalex.org/W2053960685","https://openalex.org/W2057063913","https://openalex.org/W2057703855","https://openalex.org/W2058834481","https://openalex.org/W2062878134","https://openalex.org/W2063667373","https://openalex.org/W2064763870","https://openalex.org/W2065655440","https://openalex.org/W2065756075","https://openalex.org/W2066520163","https://openalex.org/W2069002738","https://openalex.org/W2073775843","https://openalex.org/W2074442482","https://openalex.org/W2074980249","https://openalex.org/W2077973224","https://openalex.org/W2080219460","https://openalex.org/W2081148503","https://openalex.org/W2082810775","https://openalex.org/W2082812506","https://openalex.org/W2087730251","https://openalex.org/W2091124491","https://openalex.org/W2094642658","https://openalex.org/W2095229878","https://openalex.org/W2095474273","https://openalex.org/W2102537419","https://openalex.org/W2113072231","https://openalex.org/W2113783197","https://openalex.org/W2127336290","https://openalex.org/W2128554293","https://openalex.org/W2143645404","https://openalex.org/W2144173899","https://openalex.org/W2149469850","https://openalex.org/W2150733798","https://openalex.org/W2155358697","https://openalex.org/W2158810699","https://openalex.org/W2161642759","https://openalex.org/W2169655552","https://openalex.org/W2326203395","https://openalex.org/W2329593115","https://openalex.org/W2479926457","https://openalex.org/W2949753330","https://openalex.org/W2951292357","https://openalex.org/W4255846231"],"related_works":["https://openalex.org/W2041628632","https://openalex.org/W1994111383","https://openalex.org/W2952212865","https://openalex.org/W1968518458","https://openalex.org/W2074535140","https://openalex.org/W2068533979","https://openalex.org/W2088397806","https://openalex.org/W2070805063","https://openalex.org/W1993957464","https://openalex.org/W2606673479"],"abstract_inverted_index":{"Abstract":[0],"The":[1,40],"self\u2010consistent":[2],"reaction":[3],"field":[4],"(SCRF)":[5],"method":[6,76],"proposed":[7],"by":[8,85],"Miertus,":[9],"Scrocco,":[10],"and":[11,19,33,53,70],"Tomasi":[12],"(MST)":[13],"has":[14,63],"been":[15,38,64],"optimized":[16,44],"for":[17],"MNDO":[18],"PM3":[20],"semiempirical":[21],"Hamiltonians.":[22],"Different":[23],"algorithms":[24],"used":[25],"to":[26,46,54],"compute":[27],"the":[28,43,56,67,74],"molecular":[29],"electrostatic":[30],"potential":[31],"(MEP)":[32],"different":[34],"solute":[35],"cavities":[36],"have":[37],"investigated.":[39],"ability":[41],"of":[42,51,73],"models":[45],"reproduce":[47],"experimental":[48,81],"free":[49],"energies":[50],"solvation":[52],"mimic":[55],"solvent":[57],"effect":[58],"in":[59],"several":[60],"chemical":[61],"processes":[62],"compared":[65],"with":[66,80],"ab":[68],"initio":[69],"AM1":[71],"versions":[72],"MST":[75],"as":[77,79],"well":[78],"data.":[82],"\u00a9":[83],"1995":[84],"John":[86],"Wiley":[87],"&":[88],"Sons,":[89],"Inc.":[90]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"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"}