{"id":"https://openalex.org/W2766588010","doi":"https://doi.org/10.3233/jcm-170771","title":"Quantum chemistry calculation for isopropyl nitrate hydrolysis reaction","display_name":"Quantum chemistry calculation for isopropyl nitrate hydrolysis reaction","publication_year":2017,"publication_date":"2017-10-17","ids":{"openalex":"https://openalex.org/W2766588010","doi":"https://doi.org/10.3233/jcm-170771","mag":"2766588010"},"language":"en","primary_location":{"id":"doi:10.3233/jcm-170771","is_oa":false,"landing_page_url":"https://doi.org/10.3233/jcm-170771","pdf_url":null,"source":{"id":"https://openalex.org/S2765058733","display_name":"Journal of Computational Methods in Sciences and Engineering","issn_l":"1472-7978","issn":["1472-7978","1875-8983"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310318577","host_organization_name":"IOS Press","host_organization_lineage":["https://openalex.org/P4310318577"],"host_organization_lineage_names":["IOS Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Methods in Sciences and Engineering","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/A5101794049","display_name":"Yongkang Chen","orcid":"https://orcid.org/0000-0003-3970-3531"},"institutions":[{"id":"https://openalex.org/I183006215","display_name":"Shijiazhuang University","ror":"https://ror.org/028rmam09","country_code":"CN","type":"education","lineage":["https://openalex.org/I183006215"]},{"id":"https://openalex.org/I4210163363","display_name":"PLA Army Engineering University","ror":"https://ror.org/05mgp8x93","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210163363"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yong-Kang Chen","raw_affiliation_strings":["Shijiazhuang Campus of Army Engineering University, Shijiazhuang, Hebei, China"],"affiliations":[{"raw_affiliation_string":"Shijiazhuang Campus of Army Engineering University, Shijiazhuang, Hebei, China","institution_ids":["https://openalex.org/I4210163363","https://openalex.org/I183006215"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100602646","display_name":"Minghua Chen","orcid":"https://orcid.org/0000-0002-0414-8905"},"institutions":[{"id":"https://openalex.org/I4210122191","display_name":"Ordnance Engineering College","ror":"https://ror.org/02mn08y26","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210122191"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ming-Hua Chen","raw_affiliation_strings":["Ordnance Technology Research Institute, Shijiazhuang, Hebei, China"],"affiliations":[{"raw_affiliation_string":"Ordnance Technology Research Institute, Shijiazhuang, Hebei, China","institution_ids":["https://openalex.org/I4210122191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102095499","display_name":"Zhentao An","orcid":null},"institutions":[{"id":"https://openalex.org/I183006215","display_name":"Shijiazhuang University","ror":"https://ror.org/028rmam09","country_code":"CN","type":"education","lineage":["https://openalex.org/I183006215"]},{"id":"https://openalex.org/I4210163363","display_name":"PLA Army Engineering University","ror":"https://ror.org/05mgp8x93","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210163363"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhen-Tao An","raw_affiliation_strings":["Shijiazhuang Campus of Army Engineering University, Shijiazhuang, Hebei, China"],"affiliations":[{"raw_affiliation_string":"Shijiazhuang Campus of Army Engineering University, Shijiazhuang, Hebei, China","institution_ids":["https://openalex.org/I4210163363","https://openalex.org/I183006215"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100425709","display_name":"Li Zhang","orcid":"https://orcid.org/0000-0003-1152-8962"},"institutions":[{"id":"https://openalex.org/I183006215","display_name":"Shijiazhuang University","ror":"https://ror.org/028rmam09","country_code":"CN","type":"education","lineage":["https://openalex.org/I183006215"]},{"id":"https://openalex.org/I4210163363","display_name":"PLA Army Engineering University","ror":"https://ror.org/05mgp8x93","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210163363"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Li Zhang","raw_affiliation_strings":["Shijiazhuang Campus of Army Engineering University, Shijiazhuang, Hebei, China"],"affiliations":[{"raw_affiliation_string":"Shijiazhuang Campus of Army Engineering University, Shijiazhuang, Hebei, China","institution_ids":["https://openalex.org/I4210163363","https://openalex.org/I183006215"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5101794049"],"corresponding_institution_ids":["https://openalex.org/I183006215","https://openalex.org/I4210163363"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.16777321,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"18","issue":"1","first_page":"61","last_page":"68"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9915000200271606,"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":0.9915000200271606,"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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.9861000180244446,"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"}},{"id":"https://openalex.org/T12327","display_name":"Various Chemistry Research Topics","score":0.9606000185012817,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7455103993415833},{"id":"https://openalex.org/keywords/isopropyl","display_name":"Isopropyl","score":0.7406373023986816},{"id":"https://openalex.org/keywords/nucleophile","display_name":"Nucleophile","score":0.6763644218444824},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.6578690409660339},{"id":"https://openalex.org/keywords/hydrolysis","display_name":"Hydrolysis","score":0.6019526124000549},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5417483448982239},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"Reaction mechanism","score":0.5192065834999084},{"id":"https://openalex.org/keywords/nitrate","display_name":"Nitrate","score":0.4974372684955597},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.4646534323692322},{"id":"https://openalex.org/keywords/reaction-rate","display_name":"Reaction rate","score":0.4452642798423767},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.41358792781829834},{"id":"https://openalex.org/keywords/photochemistry","display_name":"Photochemistry","score":0.3672773838043213},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.35753291845321655},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.22158238291740417}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7455103993415833},{"id":"https://openalex.org/C104264131","wikidata":"https://www.wikidata.org/wiki/Q898637","display_name":"Isopropyl","level":2,"score":0.7406373023986816},{"id":"https://openalex.org/C178907741","wikidata":"https://www.wikidata.org/wiki/Q745930","display_name":"Nucleophile","level":3,"score":0.6763644218444824},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.6578690409660339},{"id":"https://openalex.org/C94412978","wikidata":"https://www.wikidata.org/wiki/Q103135","display_name":"Hydrolysis","level":2,"score":0.6019526124000549},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5417483448982239},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.5192065834999084},{"id":"https://openalex.org/C2776384668","wikidata":"https://www.wikidata.org/wiki/Q182168","display_name":"Nitrate","level":2,"score":0.4974372684955597},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.4646534323692322},{"id":"https://openalex.org/C175113610","wikidata":"https://www.wikidata.org/wiki/Q3394849","display_name":"Reaction rate","level":3,"score":0.4452642798423767},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.41358792781829834},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.3672773838043213},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.35753291845321655},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.22158238291740417},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.3233/jcm-170771","is_oa":false,"landing_page_url":"https://doi.org/10.3233/jcm-170771","pdf_url":null,"source":{"id":"https://openalex.org/S2765058733","display_name":"Journal of Computational Methods in Sciences and Engineering","issn_l":"1472-7978","issn":["1472-7978","1875-8983"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310318577","host_organization_name":"IOS Press","host_organization_lineage":["https://openalex.org/P4310318577"],"host_organization_lineage_names":["IOS Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Methods in Sciences and Engineering","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W612904748","https://openalex.org/W1851167831","https://openalex.org/W1963868207","https://openalex.org/W1975392484","https://openalex.org/W1979437680","https://openalex.org/W1988295441","https://openalex.org/W2003149526","https://openalex.org/W2026572464","https://openalex.org/W2027617251","https://openalex.org/W2041602977","https://openalex.org/W2054263121","https://openalex.org/W2057478854","https://openalex.org/W2092767228","https://openalex.org/W2132795750","https://openalex.org/W2316127790","https://openalex.org/W2319243482","https://openalex.org/W2319966366","https://openalex.org/W2354156478","https://openalex.org/W2381946388","https://openalex.org/W2550422607","https://openalex.org/W3199792353","https://openalex.org/W6651260684","https://openalex.org/W7023996245"],"related_works":["https://openalex.org/W2015346171","https://openalex.org/W2063468450","https://openalex.org/W2062086364","https://openalex.org/W3005081278","https://openalex.org/W2048199727","https://openalex.org/W3161184414","https://openalex.org/W4214882633","https://openalex.org/W2593819759","https://openalex.org/W2372057566","https://openalex.org/W2355215122"],"abstract_inverted_index":{"Two":[0],"kinds":[1],"of":[2,14],"isopropyl":[3],"nitrate":[4],"hydrolysis":[5],"reaction":[6,37,44,51],"mechanism":[7],"are":[8,18],"calculated":[9,19],"theoretically.":[10],"The":[11,23,32,65],"geometry":[12],"frequencies":[13],"reactants":[15],"and":[16],"products":[17],"with":[20],"MP2":[21],"method.":[22],"solvation":[24],"effect":[25],"is":[26,47,57],"investigated":[27],"at":[28],"the":[29,36,50],"same":[30],"level.":[31],"results":[33,67],"show":[34],"that":[35,61],"tends":[38],"to":[39],"be":[40,69],"nucleophilic":[41],"substitut":[42],"ion":[43],"when":[45],"temperature":[46],"high.":[48],"And":[49],"potential":[52],"energy":[53],"in":[54,62],"solution":[55],"state":[56],"much":[58],"lower":[59],"than":[60],"standard":[63],"state.":[64],"calculation":[66],"can":[68],"useful":[70],"for":[71],"further":[72],"research.":[73]},"counts_by_year":[{"year":2021,"cited_by_count":1}],"updated_date":"2026-04-22T06:01:30.510260","created_date":"2025-10-10T00:00:00"}