{"id":"https://openalex.org/W2068415757","doi":"https://doi.org/10.1063/1.449476","title":"A rapid method for determining rate constants by molecular dynamics","display_name":"A rapid method for determining rate constants by molecular dynamics","publication_year":1985,"publication_date":"1985-08-01","ids":{"openalex":"https://openalex.org/W2068415757","doi":"https://doi.org/10.1063/1.449476","mag":"2068415757"},"language":"en","primary_location":{"id":"doi:10.1063/1.449476","doi":"https://doi.org/10.1063/1.449476","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.449476","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5058069370","display_name":"John E. Straub","orcid":"https://orcid.org/0000-0002-2355-3316","observed_orcids":["https://orcid.org/0000-0002-2355-3316"]},"institutions":[{"id":"https://openalex.org/I78577930","display_name":"Columbia University","ror":"https://ror.org/00hj8s172","country_code":"US","type":"education","lineage":["https://openalex.org/I78577930"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John E. Straub","raw_affiliation_strings":["Department of Chemistry, Columbia University, New York, New York 10027"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Columbia University, New York, New York 10027","institution_ids":["https://openalex.org/I78577930"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5066159634","display_name":"B. J. Berne","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I78577930","display_name":"Columbia University","ror":"https://ror.org/00hj8s172","country_code":"US","type":"education","lineage":["https://openalex.org/I78577930"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bruce J. Berne","raw_affiliation_strings":["Department of Chemistry, Columbia University, New York, New York 10027"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Columbia University, New York, New York 10027","institution_ids":["https://openalex.org/I78577930"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I78577930"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":4.7103,"has_fulltext":false,"cited_by_count":57,"citation_normalized_percentile":{"value":0.96037424,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"83","issue":"3","first_page":"1138","last_page":"1139"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.9955999851226807,"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"}},"topics":[{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.9955999851226807,"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/T13187","display_name":"Diffusion and Search Dynamics","score":0.0005000000237487257,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.0005000000237487257,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"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/rate-constants","display_name":"rate constants","score":0.8510000109672546},{"id":"https://openalex.org/keywords/absorbing-barriers","display_name":"absorbing barriers","score":0.7120000123977661},{"id":"https://openalex.org/keywords/transition-state","display_name":"transition state","score":0.9559999704360962},{"id":"https://openalex.org/keywords/reactive-flux","display_name":"reactive flux","score":0.8679999709129333},{"id":"https://openalex.org/keywords/reaction-rate-calculation","display_name":"reaction rate calculation","score":0.4269999861717224},{"id":"https://openalex.org/keywords/cpu-time-reduction","display_name":"CPU time reduction","score":0.7459999918937683},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"molecular dynamics","score":0.7409999966621399}],"concepts":[{"id":"https://openalex.org/C57476982","wikidata":"https://www.wikidata.org/wiki/Q582857","display_name":"Transition state theory","level":4,"score":0.644797146320343},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5969290733337402},{"id":"https://openalex.org/C111335779","wikidata":"https://www.wikidata.org/wiki/Q3454686","display_name":"Reduction (mathematics)","level":2,"score":0.5799671411514282},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.5729362964630127},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.5572401881217957},{"id":"https://openalex.org/C2777027219","wikidata":"https://www.wikidata.org/wiki/Q1284190","display_name":"Constant (computer programming)","level":2,"score":0.5010511875152588},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.4936603009700775},{"id":"https://openalex.org/C68709404","wikidata":"https://www.wikidata.org/wiki/Q1134475","display_name":"Flux (metallurgy)","level":2,"score":0.48899710178375244},{"id":"https://openalex.org/C57879066","wikidata":"https://www.wikidata.org/wiki/Q41217","display_name":"Mechanics","level":1,"score":0.4345391094684601},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4212642014026642},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.36125892400741577},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.34269917011260986},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.33216696977615356},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.29734718799591064},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.27484968304634094},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24026086926460266},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.23269492387771606},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1576305627822876},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.09653481841087341},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.07480457425117493},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.07430875301361084},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1063/1.449476","doi":"https://doi.org/10.1063/1.449476","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.449476","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":9,"referenced_works":["https://openalex.org/W1498779947","https://openalex.org/W1559173221","https://openalex.org/W2015659061","https://openalex.org/W2018403528","https://openalex.org/W2022231452","https://openalex.org/W2022364929","https://openalex.org/W2039896606","https://openalex.org/W2080598163","https://openalex.org/W2142834594"],"related_works":["https://openalex.org/W7096327756","https://openalex.org/W2016999244","https://openalex.org/W1978184569","https://openalex.org/W2070265589","https://openalex.org/W4232369057","https://openalex.org/W2053291263","https://openalex.org/W3168363371","https://openalex.org/W2027270415","https://openalex.org/W2395280692","https://openalex.org/W43346929"],"abstract_inverted_index":{"A":[0],"simple":[1],"method":[2,24,41],"is":[3],"presented":[4],"for":[5,50],"determining":[6],"rate":[7],"constants":[8],"in":[9,13,28,47],"activated":[10],"barrier":[11,34],"crossing":[12],"a":[14,44],"computer":[15],"simulation.":[16],"Instead":[17],"of":[18],"calculating":[19],"the":[20,29,37,51],"reactive":[21],"flux,":[22],"this":[23],"focuses":[25],"on":[26],"dynamics":[27],"system":[30],"with":[31],"an":[32],"absorbing":[33],"placed":[35],"at":[36],"transition":[38],"state.":[39],"This":[40],"leads":[42],"to":[43],"large":[45],"reduction":[46],"CPU":[48],"time":[49],"low":[52],"and":[53],"high":[54],"friction":[55],"regimes.":[56]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2016,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}