{"id":"https://openalex.org/W2113567773","doi":"https://doi.org/10.1002/(sici)1096-987x(199906)20:8<886::aid-jcc13>3.0.co;2-j","title":"Simulation of slow reaction with quantum character: Neutral hydrolysis of carboxylic ester","display_name":"Simulation of slow reaction with quantum character: Neutral hydrolysis of carboxylic ester","publication_year":1999,"publication_date":"1999-06-01","ids":{"openalex":"https://openalex.org/W2113567773","doi":"https://doi.org/10.1002/(sici)1096-987x(199906)20:8<886::aid-jcc13>3.0.co;2-j","mag":"2113567773","pmid":"https://pubmed.ncbi.nlm.nih.gov/35619472"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199906)20:8<886::aid-jcc13>3.0.co;2-j","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199906)20:8<886::aid-jcc13>3.0.co;2-j","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","pubmed"],"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/A5054179571","display_name":"Marc F. Lensink","orcid":"https://orcid.org/0000-0003-3957-9470"},"institutions":[{"id":"https://openalex.org/I113428412","display_name":"\u00c9cole Normale Sup\u00e9rieure de Lyon","ror":"https://ror.org/04zmssz18","country_code":"FR","type":"education","lineage":["https://openalex.org/I113428412","https://openalex.org/I203339264"]},{"id":"https://openalex.org/I169381384","display_name":"University of Groningen","ror":"https://ror.org/012p63287","country_code":"NL","type":"education","lineage":["https://openalex.org/I169381384"]}],"countries":["FR","NL"],"is_corresponding":false,"raw_author_name":"Marc F. Lensink","raw_affiliation_strings":["BIOSON Research Institute, Department of Biophysical Chemistry, the University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands","Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Normale Sup\u00e9rieure de Lyon, 46 All\u00e9e d'Italie, 69364 Lyon cedex 07, France","Centre Europe\u0301en de Calcul Atomique et Mole\u0301culaire (CECAM), Ecole Normale Supe\u0301rieure de Lyon, 46 Alle\u0301e d'Italie, 69364 Lyon cedex 07, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BIOSON Research Institute, Department of Biophysical Chemistry, the University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands","institution_ids":["https://openalex.org/I169381384"]},{"raw_affiliation_string":"Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire (CECAM), Ecole Normale Sup\u00e9rieure de Lyon, 46 All\u00e9e d'Italie, 69364 Lyon cedex 07, France","institution_ids":["https://openalex.org/I113428412"]},{"raw_affiliation_string":"Centre Europe\u0301en de Calcul Atomique et Mole\u0301culaire (CECAM), Ecole Normale Supe\u0301rieure de Lyon, 46 Alle\u0301e d'Italie, 69364 Lyon cedex 07, France","institution_ids":["https://openalex.org/I113428412"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081106233","display_name":"Janez Mavri","orcid":"https://orcid.org/0000-0002-0767-6367"},"institutions":[{"id":"https://openalex.org/I169381384","display_name":"University of Groningen","ror":"https://ror.org/012p63287","country_code":"NL","type":"education","lineage":["https://openalex.org/I169381384"]},{"id":"https://openalex.org/I4210152560","display_name":"National Institute of Chemistry","ror":"https://ror.org/050mac570","country_code":"SI","type":"facility","lineage":["https://openalex.org/I4210152560"]}],"countries":["NL","SI"],"is_corresponding":false,"raw_author_name":"Janez Mavri","raw_affiliation_strings":["BIOSON Research Institute, Department of Biophysical Chemistry, the University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands","National Institute of Chemistry, P.O.B. 30, Hajdrihova 19, 61115, Ljubljana, Slovenia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BIOSON Research Institute, Department of Biophysical Chemistry, the University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands","institution_ids":["https://openalex.org/I169381384"]},{"raw_affiliation_string":"National Institute of Chemistry, P.O.B. 30, Hajdrihova 19, 61115, Ljubljana, Slovenia","institution_ids":["https://openalex.org/I4210152560"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083564020","display_name":"Herman J. C. Berendsen","orcid":null},"institutions":[{"id":"https://openalex.org/I169381384","display_name":"University of Groningen","ror":"https://ror.org/012p63287","country_code":"NL","type":"education","lineage":["https://openalex.org/I169381384"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Herman J. C. Berendsen","raw_affiliation_strings":["BIOSON Research Institute, Department of Biophysical Chemistry, the University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BIOSON Research Institute, Department of Biophysical Chemistry, the University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands","institution_ids":["https://openalex.org/I169381384"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5083564020"],"corresponding_institution_ids":["https://openalex.org/I169381384"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.071,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.75914138,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":95},"biblio":{"volume":"20","issue":"8","first_page":"886","last_page":"895"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998999834060669,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9998999834060669,"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":0.9990000128746033,"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":0.995199978351593,"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/character","display_name":"Character (mathematics)","score":0.7822772264480591},{"id":"https://openalex.org/keywords/hydrolysis","display_name":"Hydrolysis","score":0.65392005443573},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5586705207824707},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.5483163595199585},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4567829370498657},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.4371623694896698},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.3204849660396576},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.13146495819091797},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.09476107358932495},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.089478999376297},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.061475127935409546}],"concepts":[{"id":"https://openalex.org/C2780861071","wikidata":"https://www.wikidata.org/wiki/Q1062934","display_name":"Character (mathematics)","level":2,"score":0.7822772264480591},{"id":"https://openalex.org/C94412978","wikidata":"https://www.wikidata.org/wiki/Q103135","display_name":"Hydrolysis","level":2,"score":0.65392005443573},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5586705207824707},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.5483163595199585},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4567829370498657},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.4371623694896698},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.3204849660396576},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13146495819091797},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09476107358932495},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.089478999376297},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.061475127935409546},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199906)20:8<886::aid-jcc13>3.0.co;2-j","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199906)20:8<886::aid-jcc13>3.0.co;2-j","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"},{"id":"pmid:35619472","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35619472","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computational chemistry","raw_type":null},{"id":"pmh:oai:dipot.ulb.ac.be:2013/234230","is_oa":false,"landing_page_url":"http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/234230","pdf_url":null,"source":{"id":"https://openalex.org/S4306401063","display_name":"D\u00e9p\u00f4t institutionnel de l'Universit\u00e9 libre de Bruxelles (Universit\u00e9 Libre de Bruxelles)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I132053463","host_organization_name":"Universit\u00e9 Libre de Bruxelles","host_organization_lineage":["https://openalex.org/I132053463"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of computational chemistry, 20 (8","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6","score":0.4099999964237213}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":55,"referenced_works":["https://openalex.org/W616844775","https://openalex.org/W1491824558","https://openalex.org/W1512680533","https://openalex.org/W1547689858","https://openalex.org/W1963737263","https://openalex.org/W1964261493","https://openalex.org/W1972810923","https://openalex.org/W1976755179","https://openalex.org/W1978997652","https://openalex.org/W1979943956","https://openalex.org/W1982628963","https://openalex.org/W1985214418","https://openalex.org/W1992378478","https://openalex.org/W1998904893","https://openalex.org/W2001661328","https://openalex.org/W2011876464","https://openalex.org/W2012119767","https://openalex.org/W2015798177","https://openalex.org/W2029301199","https://openalex.org/W2031904472","https://openalex.org/W2033850470","https://openalex.org/W2035266068","https://openalex.org/W2035944742","https://openalex.org/W2038535733","https://openalex.org/W2040742521","https://openalex.org/W2041848554","https://openalex.org/W2043353359","https://openalex.org/W2047703243","https://openalex.org/W2051320909","https://openalex.org/W2055073135","https://openalex.org/W2056288284","https://openalex.org/W2057271712","https://openalex.org/W2058161397","https://openalex.org/W2060565668","https://openalex.org/W2066556212","https://openalex.org/W2068920655","https://openalex.org/W2074768610","https://openalex.org/W2077973224","https://openalex.org/W2079080483","https://openalex.org/W2079823795","https://openalex.org/W2081540883","https://openalex.org/W2095430987","https://openalex.org/W2096462874","https://openalex.org/W2102537419","https://openalex.org/W2103734924","https://openalex.org/W2106140689","https://openalex.org/W2111202640","https://openalex.org/W2111267460","https://openalex.org/W2158468933","https://openalex.org/W2402923906","https://openalex.org/W2418867284","https://openalex.org/W3104058509","https://openalex.org/W3106309184","https://openalex.org/W4210949334","https://openalex.org/W4255640938"],"related_works":["https://openalex.org/W2043059379","https://openalex.org/W1980758437","https://openalex.org/W1970435430","https://openalex.org/W4231664518","https://openalex.org/W4387064608","https://openalex.org/W1966980303","https://openalex.org/W2006933535","https://openalex.org/W2949251425","https://openalex.org/W4383219987","https://openalex.org/W2987260751"],"abstract_inverted_index":{"By":[0],"computer":[1],"simulation,":[2],"using":[3],"both":[4],"quantum":[5,77],"and":[6,14,79],"classical":[7,113],"dynamics,":[8],"we":[9],"determined":[10,71],"the":[11,15,20,24,41,54,59,88,118,131,134,137,156,165,185],"rate":[12,124],"constant":[13,125],"kinetic":[16,146],"isotope":[17,147],"effect":[18,148],"of":[19,27,43,49,58,75,117,126,133,141,149,160,167],"rate-determining":[21],"step":[22,34],"in":[23,30,152,173],"neutral":[25],"hydrolysis":[26],"p-methoxyphenyl":[28],"dichloroacetate":[29],"aqueous":[31],"solution.":[32],"This":[33],"involves":[35],"a":[36,44,73,104,112],"proton":[37,64,83,99,106,177],"transfer":[38,65,178],"concerted":[39],"with":[40,87,136,155,179],"formation":[42],"C\uf8ffO":[45],"bond.":[46],"A":[47],"method":[48,93],"biased":[50,60],"sampling":[51],"was":[52,70,85,109],"used;":[53],"Gibbs":[55],"free":[56],"energy":[57],"configuration":[61],"from":[62,111],"which":[63],"is":[66,101,151,184],"likely":[67],"to":[68,170],"occur":[69],"by":[72,103],"combination":[74],"semiempirical":[76],"calculations":[78],"thermodynamic":[80],"integration.":[81],"The":[82,98,122,143,162],"dynamics":[84,100,115],"modeled":[86],"quantum-dynamical":[89,182],"density":[90],"matrix":[91],"evolution":[92],"that":[94,108],"includes":[95],"nonadiabatic":[96],"pathways.":[97],"driven":[102],"fluctuating":[105],"potential":[107],"derived":[110],"molecular":[114],"simulation":[116],"system":[119],"including":[120],"solvent.":[121],"calculated":[123,144],"3\u00d710\u22122":[127],"s\u22121":[128],"agrees":[129],"within":[130],"error":[132],"calculation":[135],"experimentally":[138,157],"observed":[139,158],"value":[140,159],"2.78\u00d710\u22123.":[142],"pseudo-first-order":[145],"3.9":[150],"good":[153],"agreement":[154],"3.2.":[161],"results":[163],"show":[164],"feasibility":[166],"computational":[168],"approaches":[169],"slow":[171],"reactions":[172],"complex":[174],"environments,":[175],"where":[176],"an":[180],"essential":[181],"nature":[183],"rate-limiting":[186],"step.":[187],"\u00a91999":[188],"John":[189],"Wiley":[190],"&":[191],"Sons,":[192],"Inc.":[193],"J":[194],"Comput":[195],"Chem":[196],"20:":[197],"886\u2013895,":[198],"1999":[199]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-07-29T09:40:50.615796","created_date":"2016-06-24T00:00:00"}