乐胖代购免代理版

{"id":"https://openalex.org/W4387953729","doi":"https://doi.org/10.1016/j.cpc.2023.108987","title":"QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations","display_name":"QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations","publication_year":2023,"publication_date":"2023-10-27","ids":{"openalex":"https://openalex.org/W4387953729","doi":"https://doi.org/10.1016/j.cpc.2023.108987"},"language":"en","primary_location":{"is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2023.108987","pdf_url":"https://www.sciencedirect.com/science/article/am/pii/S0010465523003326","source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_indexed_in_scopus":true,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"acceptedVersion","is_accepted":true,"is_published":false},"type":"article","type_crossref":"journal-article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":"https://www.sciencedirect.com/science/article/am/pii/S0010465523003326","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5065919537","display_name":"Hai Lin","orcid":"https://orcid.org/0000-0002-3525-9122"},"institutions":[{"id":"https://openalex.org/I921990950","display_name":"University of Colorado Denver","ror":"https://ror.org/02hh7en24","country_code":"US","type":"funder","lineage":["https://openalex.org/I921990950"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Hai Lin","raw_affiliation_strings":["Chemistry Department, University of Colorado Denver, Denver, CO 80217-3364, United States"],"affiliations":[{"raw_affiliation_string":"Chemistry Department, University of Colorado Denver, Denver, CO 80217-3364, United States","institution_ids":["https://openalex.org/I921990950"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100456287","display_name":"Yan Zhang","orcid":"https://orcid.org/0000-0002-6691-0117"},"institutions":[{"id":"https://openalex.org/I921990950","display_name":"University of Colorado Denver","ror":"https://ror.org/02hh7en24","country_code":"US","type":"funder","lineage":["https://openalex.org/I921990950"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yan Zhang","raw_affiliation_strings":["Chemistry Department, University of Colorado Denver, Denver, CO 80217-3364, United States"],"affiliations":[{"raw_affiliation_string":"Chemistry Department, University of Colorado Denver, Denver, CO 80217-3364, United States","institution_ids":["https://openalex.org/I921990950"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047872352","display_name":"Soroosh Pezeshki","orcid":null},"institutions":[{"id":"https://openalex.org/I921990950","display_name":"University of Colorado Denver","ror":"https://ror.org/02hh7en24","country_code":"US","type":"funder","lineage":["https://openalex.org/I921990950"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Soroosh Pezeshki","raw_affiliation_strings":["Chemistry Department, University of Colorado Denver, Denver, CO 80217-3364, United States"],"affiliations":[{"raw_affiliation_string":"Chemistry Department, University of Colorado Denver, Denver, CO 80217-3364, United States","institution_ids":["https://openalex.org/I921990950"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017087371","display_name":"Adam W. Duster","orcid":"https://orcid.org/0000-0002-3503-1558"},"institutions":[{"id":"https://openalex.org/I921990950","display_name":"University of Colorado Denver","ror":"https://ror.org/02hh7en24","country_code":"US","type":"funder","lineage":["https://openalex.org/I921990950"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Adam W. Duster","raw_affiliation_strings":["Chemistry Department, University of Colorado Denver, Denver, CO 80217-3364, United States"],"affiliations":[{"raw_affiliation_string":"Chemistry Department, University of Colorado Denver, Denver, CO 80217-3364, United States","institution_ids":["https://openalex.org/I921990950"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100408094","display_name":"Bo Wang","orcid":"https://orcid.org/0000-0002-4193-0904"},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"funder","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bo Wang","raw_affiliation_strings":["Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, United States","institution_ids":["https://openalex.org/I130238516"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084735564","display_name":"Xin\u2010Ping Wu","orcid":"https://orcid.org/0000-0003-3147-8333"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"funder","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xin-Ping Wu","raw_affiliation_strings":["Centre for Computational Chemistry, East China University of Science and Technology, Shanghai 200237, China"],"affiliations":[{"raw_affiliation_string":"Centre for Computational Chemistry, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101623849","display_name":"Shi-Wen Zheng","orcid":"https://orcid.org/0009-0007-1838-8372"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"funder","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shi-Wen Zheng","raw_affiliation_strings":["Centre for Computational Chemistry, East China University of Science and Technology, Shanghai 200237, China"],"affiliations":[{"raw_affiliation_string":"Centre for Computational Chemistry, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062631568","display_name":"Laura Gagliardi","orcid":"https://orcid.org/0000-0001-5227-1396"},"institutions":[{"id":"https://openalex.org/I40347166","display_name":"University of Chicago","ror":"https://ror.org/024mw5h28","country_code":"US","type":"funder","lineage":["https://openalex.org/I40347166"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Laura Gagliardi","raw_affiliation_strings":["Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, IL 60637, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, IL 60637, United States","institution_ids":["https://openalex.org/I40347166"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061717048","display_name":"Donald G. Truhlar","orcid":"https://orcid.org/0000-0002-7742-7294"},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"funder","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Donald G. Truhlar","raw_affiliation_strings":["Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, United States","institution_ids":["https://openalex.org/I130238516"]}]}],"institution_assertions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5065919537","https://openalex.org/A5084735564","https://openalex.org/A5061717048"],"corresponding_institution_ids":["https://openalex.org/I921990950","https://openalex.org/I143593769","https://openalex.org/I130238516"],"apc_list":{"value":3670,"currency":"USD","value_usd":3670},"apc_paid":null,"fwci":2.904,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.999939,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":"295","issue":null,"first_page":"108987","last_page":"108987"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998,"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":0.9998,"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":0.9996,"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":0.9973,"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/qm/mm","display_name":"QM/MM","score":0.8275609},{"id":"https://openalex.org/keywords/partial-charge","display_name":"Partial charge","score":0.4129021}],"concepts":[{"id":"https://openalex.org/C20803032","wikidata":"https://www.wikidata.org/wiki/Q207900","display_name":"QM/MM","level":3,"score":0.8275609},{"id":"https://openalex.org/C41608201","wikidata":"https://www.wikidata.org/wiki/Q980509","display_name":"Embedding","level":2,"score":0.7008862},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.6465291},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5926601},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.50459707},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.49121207},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.47015452},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.44142374},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4154298},{"id":"https://openalex.org/C12892243","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Partial charge","level":3,"score":0.4129021},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.3550941},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.34330326},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3280428},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.32129467},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3208236},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.23687032},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.11983135},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2023.108987","pdf_url":"https://www.sciencedirect.com/science/article/am/pii/S0010465523003326","source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_indexed_in_scopus":true,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"acceptedVersion","is_accepted":true,"is_published":false},{"is_oa":false,"landing_page_url":"https://www.osti.gov/biblio/2212843","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_indexed_in_scopus":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":["Office of Scientific and Technical Information"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},{"is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/2404529","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_indexed_in_scopus":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":["Office of Scientific and Technical Information"],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false}],"best_oa_location":{"is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.cpc.2023.108987","pdf_url":"https://www.sciencedirect.com/science/article/am/pii/S0010465523003326","source":{"id":"https://openalex.org/S142305363","display_name":"Computer Physics Communications","issn_l":"0010-4655","issn":["0010-4655","1879-2944"],"is_oa":false,"is_in_doaj":false,"is_indexed_in_scopus":true,"is_core":true,"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"acceptedVersion","is_accepted":true,"is_published":false},"sustainable_development_goals":[{"score":0.75,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"grants":[{"funder":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation","award_id":"CHE-2153441"},{"funder":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy","award_id":null},{"funder":"https://openalex.org/F4320309636","funder_display_name":"University of Minnesota","award_id":null},{"funder":"https://openalex.org/F4320311304","funder_display_name":"Research Corporation for Scientific Advancement","award_id":null},{"funder":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China","award_id":"22003016"},{"funder":"https://openalex.org/F4320321657","funder_display_name":"East China University of Science and Technology","award_id":null},{"funder":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health","award_id":"1R15GM141728-01"},{"funder":"https://openalex.org/F4320333927","funder_display_name":"Minnesota Supercomputing Institute, University of Minnesota","award_id":null},{"funder":"https://openalex.org/F4320337345","funder_display_name":"Office of Naval Research","award_id":"N00014-05-1-0538"},{"funder":"https://openalex.org/F4320337345","funder_display_name":"Office of Naval Research","award_id":"CC6725"},{"funder":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences","award_id":"DE-SC0023383"},{"funder":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences","award_id":"DE-SC0015997"},{"funder":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences","award_id":"DE-FG02-17ER16362"}],"datasets":[],"versions":[],"referenced_works_count":120,"referenced_works":["https://openalex.org/W153460014","https://openalex.org/W1564105979","https://openalex.org/W1857641415","https://openalex.org/W1965378620","https://openalex.org/W1967165000","https://openalex.org/W1969456011","https://openalex.org/W1970635252","https://openalex.org/W1971237059","https://openalex.org/W1975353473","https://openalex.org/W1976499671","https://openalex.org/W1981451973","https://openalex.org/W1983910422","https://openalex.org/W1984930891","https://openalex.org/W1985294501","https://openalex.org/W1986025575","https://openalex.org/W1988091937","https://openalex.org/W1991306189","https://openalex.org/W1993177346","https://openalex.org/W1994055814","https://openalex.org/W1997173539","https://openalex.org/W1997448989","https://openalex.org/W2000411584","https://openalex.org/W2004027787","https://openalex.org/W2004303971","https://openalex.org/W2007363989","https://openalex.org/W2018441033","https://openalex.org/W2020445894","https://openalex.org/W2021088966","https://openalex.org/W2021268632","https://openalex.org/W2022534117","https://openalex.org/W2022950330","https://openalex.org/W2026172453","https://openalex.org/W2026559115","https://openalex.org/W2026590485","https://openalex.org/W2026799614","https://openalex.org/W2027056592","https://openalex.org/W2027408247","https://openalex.org/W2027815611","https://openalex.org/W2031314489","https://openalex.org/W2031597111","https://openalex.org/W2040626445","https://openalex.org/W2046001409","https://openalex.org/W2047280630","https://openalex.org/W2048400838","https://openalex.org/W2051361040","https://openalex.org/W2051381895","https://openalex.org/W2054357498","https://openalex.org/W2054881399","https://openalex.org/W2056815202","https://openalex.org/W2059848704","https://openalex.org/W2067718414","https://openalex.org/W2069924395","https://openalex.org/W2072741235","https://openalex.org/W2077973224","https://openalex.org/W2080131977","https://openalex.org/W2081159460","https://openalex.org/W2086458318","https://openalex.org/W2087333960","https://openalex.org/W2088350319","https://openalex.org/W2089989221","https://openalex.org/W2093381148","https://openalex.org/W2093920375","https://openalex.org/W2094348316","https://openalex.org/W2094941054","https://openalex.org/W2099490136","https://openalex.org/W2103325328","https://openalex.org/W2105015715","https://openalex.org/W2109886487","https://openalex.org/W2110872379","https://openalex.org/W2114295045","https://openalex.org/W2114714924","https://openalex.org/W2119547517","https://openalex.org/W2122199548","https://openalex.org/W2127360517","https://openalex.org/W2127522551","https://openalex.org/W2145674090","https://openalex.org/W2145849439","https://openalex.org/W2147993766","https://openalex.org/W2148801412","https://openalex.org/W2149397893","https://openalex.org/W2149655632","https://openalex.org/W2150697053","https://openalex.org/W2153738830","https://openalex.org/W2154181301","https://openalex.org/W2156495637","https://openalex.org/W2164318957","https://openalex.org/W2170006871","https://openalex.org/W2170382820","https://openalex.org/W2171893485","https://openalex.org/W2175728817","https://openalex.org/W2263149932","https://openalex.org/W2278612535","https://openalex.org/W2314318170","https://openalex.org/W2316725491","https://openalex.org/W2317547839","https://openalex.org/W2319906732","https://openalex.org/W2326407836","https://openalex.org/W2473398218","https://openalex.org/W2489224273","https://openalex.org/W2501902476","https://openalex.org/W2511523112","https://openalex.org/W2588190776","https://openalex.org/W2606852404","https://openalex.org/W2761947594","https://openalex.org/W2774933328","https://openalex.org/W2808705139","https://openalex.org/W2889299796","https://openalex.org/W2947138804","https://openalex.org/W3094385606","https://openalex.org/W3136228320","https://openalex.org/W3137530921","https://openalex.org/W3193780679","https://openalex.org/W3209496378","https://openalex.org/W33851185","https://openalex.org/W4220694746","https://openalex.org/W4304758593","https://openalex.org/W4315575013","https://openalex.org/W4366548649","https://openalex.org/W4377292669","https://openalex.org/W4385477277"],"related_works":["https://openalex.org/W4240765804","https://openalex.org/W4221063759","https://openalex.org/W3154110438","https://openalex.org/W3144858582","https://openalex.org/W2896588574","https://openalex.org/W2150263332","https://openalex.org/W2138486942","https://openalex.org/W2101458763","https://openalex.org/W1983910422","https://openalex.org/W1978851525"],"abstract_inverted_index":null,"abstract_inverted_index_v3":null,"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W4387953729","counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":1}],"updated_date":"2025-04-27T10:26:38.705502","created_date":"2023-10-27"}