{"id":"https://openalex.org/W1972081707","doi":"https://doi.org/10.1002/(sici)1096-987x(199806)19:8<866::aid-jcc6>3.0.co;2-n","title":"Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations","display_name":"Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations","publication_year":1998,"publication_date":"1998-06-01","ids":{"openalex":"https://openalex.org/W1972081707","doi":"https://doi.org/10.1002/(sici)1096-987x(199806)19:8<866::aid-jcc6>3.0.co;2-n","mag":"1972081707"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199806)19:8<866::aid-jcc6>3.0.co;2-n","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199806)19:8<866::aid-jcc6>3.0.co;2-n","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/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. Javier Luque","raw_affiliation_strings":["Departament de Fisicoqui\u0301mica, Facultat de Farma\u0300cia, Universitat de Barcelona, Avgda. Diagonal s/n, Barcelona 08028, Spain","Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda, Diagonal s/n, Barcelona, 08028, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de 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 Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Universitat de Barcelona, Avgda, Diagonal s/n, 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":false,"raw_author_name":"Modesto Orozco","raw_affiliation_strings":["Departament de Bioqui\u0301mica, Facultat de Qui\u0301mica, Universitat de Barcelona, Barcelona, Spain","Departament de Bioqu\u00edmica, Facultat de Qu\u00edmica, Universitat de Barcelona, Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Bioqui\u0301mica, Facultat de Qui\u0301mica, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Bioqu\u00edmica, Facultat de Qu\u00edmica, Universitat de Barcelona, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5058817123"],"corresponding_institution_ids":["https://openalex.org/I71999127"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":4.5942,"has_fulltext":false,"cited_by_count":86,"citation_normalized_percentile":{"value":0.95314742,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"19","issue":"8","first_page":"866","last_page":"881"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994000196456909,"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":0.9994000196456909,"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":0.9984999895095825,"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/T11965","display_name":"Quantum, superfluid, helium dynamics","score":0.9970999956130981,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/hamiltonian","display_name":"Hamiltonian (control theory)","score":0.7690768241882324},{"id":"https://openalex.org/keywords/multipole-expansion","display_name":"Multipole expansion","score":0.6830596923828125},{"id":"https://openalex.org/keywords/polarization","display_name":"Polarization (electrochemistry)","score":0.5977266430854797},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.47060924768447876},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.4508126974105835},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.44195428490638733},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3989841938018799},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3918376564979553},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3201290965080261},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.17297598719596863},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.12789931893348694},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.07970958948135376}],"concepts":[{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.7690768241882324},{"id":"https://openalex.org/C52765159","wikidata":"https://www.wikidata.org/wiki/Q1027847","display_name":"Multipole expansion","level":2,"score":0.6830596923828125},{"id":"https://openalex.org/C205049153","wikidata":"https://www.wikidata.org/wiki/Q2698605","display_name":"Polarization (electrochemistry)","level":2,"score":0.5977266430854797},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.47060924768447876},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.4508126974105835},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.44195428490638733},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3989841938018799},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3918376564979553},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3201290965080261},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17297598719596863},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.12789931893348694},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.07970958948135376}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199806)19:8<866::aid-jcc6>3.0.co;2-n","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199806)19:8<866::aid-jcc6>3.0.co;2-n","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":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.5}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W3099126059","https://openalex.org/W3155911810","https://openalex.org/W2169534113","https://openalex.org/W2728211344","https://openalex.org/W2998290009","https://openalex.org/W2008925127","https://openalex.org/W2026049526","https://openalex.org/W1527170430","https://openalex.org/W2020492237","https://openalex.org/W2064691802"],"abstract_inverted_index":{"A":[0],"strategy":[1,14],"to":[2,23],"introduce":[3,24],"multipole-induced":[4],"polarization":[5,25],"effects":[6,26],"into":[7,27],"quantum":[8],"mechanical":[9],"particles":[10],"is":[11,57],"presented.":[12],"The":[13,39],"takes":[15],"advantage":[16],"of":[17,48],"perturbation":[18],"theory,":[19],"and":[20,45],"allows":[21],"one":[22],"the":[28],"generalized":[29],"molecular":[30,49],"interaction":[31],"potential":[32,62],"(GMIP)":[33],"previously":[34],"defined":[35],"by":[36],"our":[37],"group.":[38],"resulting":[40],"parameter":[41],"provides":[42],"a":[43,52],"complete":[44],"accurate":[46],"picture":[47],"interactions":[50],"at":[51],"reduced":[53],"computational":[54],"cost.":[55],"It":[56],"suggested":[58],"that":[59],"this":[60],"polarized":[61],"(GMIPp)":[63],"can":[64],"be":[65],"used":[66],"as":[67],"an":[68],"effective":[69],"Hamiltonian":[70],"for":[71],"mixed":[72],"QM/MM":[73],"calculations.":[74],"\u00a9":[75],"1998":[76,87],"John":[77],"Wiley":[78],"&":[79],"Sons,":[80],"Inc.":[81],"J":[82],"Comput":[83],"Chem":[84],"19:":[85],"866\u2013881,":[86]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"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"}
