{"id":"https://openalex.org/W2586690241","doi":"https://doi.org/10.1016/j.comptc.2017.02.005","title":"Study of proton-coupled electron transfer (PCET) with four explicit diabatic states at the ab initio level","display_name":"Study of proton-coupled electron transfer (PCET) with four explicit diabatic states at the ab initio level","publication_year":2017,"publication_date":"2017-02-07","ids":{"openalex":"https://openalex.org/W2586690241","doi":"https://doi.org/10.1016/j.comptc.2017.02.005","mag":"2586690241"},"language":"en","primary_location":{"id":"doi:10.1016/j.comptc.2017.02.005","doi":"https://doi.org/10.1016/j.comptc.2017.02.005","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2017.02.005","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","raw_type":"journal-article"},"volume":null,"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/A5101403163","display_name":"Huaiyu Zhang","orcid":"https://orcid.org/0000-0002-9838-4545","observed_orcids":["https://orcid.org/0000-0002-9838-4545"]},"institutions":[{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]},{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Huaiyu Zhang","raw_affiliation_strings":["Department of Chemistry, Western Michigan University, Kalamazoo, MI 49008, United States","The State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Western Michigan University, Kalamazoo, MI 49008, United States","institution_ids":["https://openalex.org/I141649380"]},{"raw_affiliation_string":"The State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005841986","display_name":"Wei Wu","orcid":"https://orcid.org/0000-0002-6139-5443","observed_orcids":["https://orcid.org/0000-0002-6139-5443"]},"institutions":[{"id":"https://openalex.org/I191208505","display_name":"Xiamen University","ror":"https://ror.org/00mcjh785","country_code":"CN","type":"education","lineage":["https://openalex.org/I191208505"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wei Wu","raw_affiliation_strings":["The State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"The State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China","institution_ids":["https://openalex.org/I191208505"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5011717029","display_name":"Yirong Mo","orcid":"https://orcid.org/0000-0002-2994-7754","observed_orcids":["https://orcid.org/0000-0002-2994-7754"]},"institutions":[{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Yirong Mo","raw_affiliation_strings":["Department of Chemistry, Western Michigan University, Kalamazoo, MI 49008, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Western Michigan University, Kalamazoo, MI 49008, United States","institution_ids":["https://openalex.org/I141649380"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5011717029"],"corresponding_institution_ids":["https://openalex.org/I141649380"],"apc_list":{"value":3870,"currency":"USD","value_usd":3870},"apc_paid":null,"fwci":1.0734,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.75150966,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"1116","issue":null,"first_page":"50","last_page":"58"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5967000126838684,"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":0.5967000126838684,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.25929999351501465,"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"}},{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.03449999913573265,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/proton-coupled-electron-transfer","display_name":"proton-coupled electron transfer","score":1.0},{"id":"https://openalex.org/keywords/diabatic-states","display_name":"diabatic states","score":0.9929999709129333},{"id":"https://openalex.org/keywords/valence-bond-theory","display_name":"valence bond theory","score":0.9700000286102295},{"id":"https://openalex.org/keywords/formamide","display_name":"formamide","score":0.656000018119812},{"id":"https://openalex.org/keywords/concerted-vs-stepwise-mechanism","display_name":"concerted vs stepwise mechanism","score":0.7350000143051147},{"id":"https://openalex.org/keywords/dynamic-correlation","display_name":"dynamic correlation","score":0.8460000157356262},{"id":"https://openalex.org/keywords/transition-state","display_name":"transition state","score":0.6320000290870667},{"id":"https://openalex.org/keywords/reaction-energy-barrier","display_name":"reaction barriers","score":0.4860000014305115}],"concepts":[{"id":"https://openalex.org/C115852967","wikidata":"https://www.wikidata.org/wiki/Q1207934","display_name":"Diabatic","level":3,"score":0.9070308208465576},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8581793904304504},{"id":"https://openalex.org/C178429038","wikidata":"https://www.wikidata.org/wiki/Q517973","display_name":"Valence bond theory","level":4,"score":0.6597505807876587},{"id":"https://openalex.org/C110010208","wikidata":"https://www.wikidata.org/wiki/Q7252048","display_name":"Proton-coupled electron transfer","level":3,"score":0.6565976142883301},{"id":"https://openalex.org/C123669783","wikidata":"https://www.wikidata.org/wiki/Q902898","display_name":"Electron transfer","level":2,"score":0.6164069175720215},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.517899751663208},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.4822743237018585},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.45342469215393066},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.4386384189128876},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.4172464609146118},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.4140920341014862},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.40960219502449036},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3747904896736145},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.35374733805656433},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2695174813270569},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1845538318157196},{"id":"https://openalex.org/C109663097","wikidata":"https://www.wikidata.org/wiki/Q182453","display_name":"Adiabatic process","level":2,"score":0.1497228741645813},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.14837247133255005},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.11315348744392395},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.comptc.2017.02.005","doi":"https://doi.org/10.1016/j.comptc.2017.02.005","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2017.02.005","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G2990708383","display_name":null,"funder_award_id":"21290193","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320309563","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64"},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320322725","display_name":"China Scholarship Council","ror":"https://ror.org/04atp4p48"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":92,"referenced_works":["https://openalex.org/W10827684","https://openalex.org/W641005000","https://openalex.org/W642437637","https://openalex.org/W654702463","https://openalex.org/W658223979","https://openalex.org/W788427216","https://openalex.org/W1489624529","https://openalex.org/W1577817274","https://openalex.org/W1584242904","https://openalex.org/W1966217622","https://openalex.org/W1967116724","https://openalex.org/W1968963012","https://openalex.org/W1970716070","https://openalex.org/W1972040015","https://openalex.org/W1973565199","https://openalex.org/W1975160218","https://openalex.org/W1977549268","https://openalex.org/W1979112715","https://openalex.org/W1980770514","https://openalex.org/W1985747340","https://openalex.org/W1990810768","https://openalex.org/W1993895867","https://openalex.org/W1995701939","https://openalex.org/W1996403326","https://openalex.org/W2000992486","https://openalex.org/W2002551641","https://openalex.org/W2007933544","https://openalex.org/W2010816113","https://openalex.org/W2011764781","https://openalex.org/W2012013696","https://openalex.org/W2012445325","https://openalex.org/W2013410957","https://openalex.org/W2013596909","https://openalex.org/W2014746306","https://openalex.org/W2019692171","https://openalex.org/W2022950330","https://openalex.org/W2023022426","https://openalex.org/W2027054748","https://openalex.org/W2038312285","https://openalex.org/W2040625467","https://openalex.org/W2041930594","https://openalex.org/W2048173493","https://openalex.org/W2049801788","https://openalex.org/W2053602288","https://openalex.org/W2053696949","https://openalex.org/W2056232166","https://openalex.org/W2056768042","https://openalex.org/W2057271712","https://openalex.org/W2059011413","https://openalex.org/W2059207928","https://openalex.org/W2060869414","https://openalex.org/W2063522666","https://openalex.org/W2064325695","https://openalex.org/W2069011116","https://openalex.org/W2077980991","https://openalex.org/W2078899588","https://openalex.org/W2079642199","https://openalex.org/W2079663423","https://openalex.org/W2081643670","https://openalex.org/W2084053963","https://openalex.org/W2085336624","https://openalex.org/W2086786922","https://openalex.org/W2089921133","https://openalex.org/W2090035239","https://openalex.org/W2090285741","https://openalex.org/W2091237955","https://openalex.org/W2093285190","https://openalex.org/W2102164624","https://openalex.org/W2104869723","https://openalex.org/W2106604710","https://openalex.org/W2108200625","https://openalex.org/W2112542406","https://openalex.org/W2120926021","https://openalex.org/W2124129640","https://openalex.org/W2137213267","https://openalex.org/W2142244352","https://openalex.org/W2144915104","https://openalex.org/W2150697053","https://openalex.org/W2312615470","https://openalex.org/W2316478786","https://openalex.org/W2317425102","https://openalex.org/W2317810978","https://openalex.org/W2320017845","https://openalex.org/W2335070045","https://openalex.org/W2337753213","https://openalex.org/W2614884730","https://openalex.org/W2736880191","https://openalex.org/W2949443236","https://openalex.org/W2952198191","https://openalex.org/W3152234408","https://openalex.org/W4211091797","https://openalex.org/W4255640938"],"related_works":["https://openalex.org/W2328693284","https://openalex.org/W4417064589","https://openalex.org/W2081643670","https://openalex.org/W4412837608","https://openalex.org/W2917979378","https://openalex.org/W1993895867","https://openalex.org/W3001211257","https://openalex.org/W3033173985","https://openalex.org/W4232051909","https://openalex.org/W1975092135"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2018,"cited_by_count":8}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2017-02-17T00:00:00"}
