{"id":"https://openalex.org/W3045006440","doi":"https://doi.org/10.1088/2632-2153/aba822","title":"Thousands of reactants and transition states for competing E2 and S N 2 reactions","display_name":"Thousands of reactants and transition states for competing E2 and S N 2 reactions","publication_year":2020,"publication_date":"2020-07-21","ids":{"openalex":"https://openalex.org/W3045006440","doi":"https://doi.org/10.1088/2632-2153/aba822","mag":"3045006440"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/aba822","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/aba822","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1088/2632-2153/aba822","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5065581694","display_name":"Guido Falk von Rudorff","orcid":"https://orcid.org/0000-0001-7987-4330"},"institutions":[{"id":"https://openalex.org/I1850255","display_name":"University of Basel","ror":"https://ror.org/02s6k3f65","country_code":"CH","type":"education","lineage":["https://openalex.org/I1850255"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Guido Falk von Rudorff","raw_affiliation_strings":["Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland"],"raw_orcid":"https://orcid.org/0000-0001-7987-4330","affiliations":[{"raw_affiliation_string":"Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland","institution_ids":["https://openalex.org/I1850255"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024088138","display_name":"Stefan Heinen","orcid":"https://orcid.org/0000-0001-9382-2342"},"institutions":[{"id":"https://openalex.org/I1850255","display_name":"University of Basel","ror":"https://ror.org/02s6k3f65","country_code":"CH","type":"education","lineage":["https://openalex.org/I1850255"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Stefan N Heinen","raw_affiliation_strings":["Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland"],"raw_orcid":"https://orcid.org/0000-0001-9382-2342","affiliations":[{"raw_affiliation_string":"Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland","institution_ids":["https://openalex.org/I1850255"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013796389","display_name":"Marco Bragato","orcid":"https://orcid.org/0000-0001-5633-3101"},"institutions":[{"id":"https://openalex.org/I1850255","display_name":"University of Basel","ror":"https://ror.org/02s6k3f65","country_code":"CH","type":"education","lineage":["https://openalex.org/I1850255"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Marco Bragato","raw_affiliation_strings":["Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland"],"raw_orcid":"https://orcid.org/0000-0001-5633-3101","affiliations":[{"raw_affiliation_string":"Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland","institution_ids":["https://openalex.org/I1850255"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5088793872","display_name":"O. Anatole von Lilienfeld","orcid":"https://orcid.org/0000-0001-7419-0466"},"institutions":[{"id":"https://openalex.org/I1850255","display_name":"University of Basel","ror":"https://ror.org/02s6k3f65","country_code":"CH","type":"education","lineage":["https://openalex.org/I1850255"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"O Anatole von Lilienfeld","raw_affiliation_strings":["Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland"],"raw_orcid":"https://orcid.org/0000-0001-7419-0466","affiliations":[{"raw_affiliation_string":"Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland","institution_ids":["https://openalex.org/I1850255"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5065581694","https://openalex.org/A5088793872"],"corresponding_institution_ids":["https://openalex.org/I1850255"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":3.3384,"has_fulltext":false,"cited_by_count":57,"citation_normalized_percentile":{"value":0.93501814,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"1","issue":"4","first_page":"045026","last_page":"045026"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9991000294685364,"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/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9932000041007996,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/halogen","display_name":"Halogen","score":0.5785623788833618},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.49102234840393066},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.36444371938705444},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3436415493488312},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07698798179626465}],"concepts":[{"id":"https://openalex.org/C46062151","wikidata":"https://www.wikidata.org/wiki/Q19605","display_name":"Halogen","level":3,"score":0.5785623788833618},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.49102234840393066},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.36444371938705444},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3436415493488312},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07698798179626465},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1088/2632-2153/aba822","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/aba822","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/aba822","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/aba822","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2984547882","display_name":null,"funder_award_id":"07540_167186 NFP 75 Big Data","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"}],"funders":[{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"},{"id":"https://openalex.org/F4320331518","display_name":"Centro Svizzero di Calcolo Scientifico","ror":null},{"id":"https://openalex.org/F4320338335","display_name":"H2020 European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":79,"referenced_works":["https://openalex.org/W1799236784","https://openalex.org/W1971044734","https://openalex.org/W1971275758","https://openalex.org/W1971590589","https://openalex.org/W1975708211","https://openalex.org/W1976719847","https://openalex.org/W1979850841","https://openalex.org/W1992173555","https://openalex.org/W1993077801","https://openalex.org/W1993135278","https://openalex.org/W1994240164","https://openalex.org/W1999361602","https://openalex.org/W1999982727","https://openalex.org/W2009032811","https://openalex.org/W2011931479","https://openalex.org/W2012165618","https://openalex.org/W2015269590","https://openalex.org/W2023271753","https://openalex.org/W2027028367","https://openalex.org/W2030971064","https://openalex.org/W2031430816","https://openalex.org/W2033990154","https://openalex.org/W2035611743","https://openalex.org/W2039161646","https://openalex.org/W2040103915","https://openalex.org/W2043295015","https://openalex.org/W2046412723","https://openalex.org/W2049996223","https://openalex.org/W2058363175","https://openalex.org/W2060079271","https://openalex.org/W2060586571","https://openalex.org/W2067477324","https://openalex.org/W2067718414","https://openalex.org/W2069006374","https://openalex.org/W2083466099","https://openalex.org/W2087571225","https://openalex.org/W2090725483","https://openalex.org/W2091825943","https://openalex.org/W2092684928","https://openalex.org/W2094642658","https://openalex.org/W2114704115","https://openalex.org/W2119079616","https://openalex.org/W2122427541","https://openalex.org/W2143981217","https://openalex.org/W2148284063","https://openalex.org/W2149655632","https://openalex.org/W2164318957","https://openalex.org/W2167872912","https://openalex.org/W2169678694","https://openalex.org/W2170711116","https://openalex.org/W2205647194","https://openalex.org/W2244785476","https://openalex.org/W2259342598","https://openalex.org/W2538573120","https://openalex.org/W2563751252","https://openalex.org/W2580919858","https://openalex.org/W2606363443","https://openalex.org/W2792348590","https://openalex.org/W2794037382","https://openalex.org/W2797820114","https://openalex.org/W2883583109","https://openalex.org/W2886916841","https://openalex.org/W2901942917","https://openalex.org/W2903262661","https://openalex.org/W2910734083","https://openalex.org/W2921996776","https://openalex.org/W2923693308","https://openalex.org/W2954088480","https://openalex.org/W2967510802","https://openalex.org/W2997496357","https://openalex.org/W2997942398","https://openalex.org/W3003486042","https://openalex.org/W3008669240","https://openalex.org/W3009104115","https://openalex.org/W3021539081","https://openalex.org/W3105379789","https://openalex.org/W3211271322","https://openalex.org/W4237738536","https://openalex.org/W4240035468"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487"],"abstract_inverted_index":{"Abstract":[0],"Reaction":[1],"barriers":[2],"are":[3,126,153],"a":[4],"crucial":[5],"ingredient":[6],"for":[7,17,161,170],"first":[8],"principles":[9],"based":[10],"computational":[11],"retro-synthesis":[12],"efforts":[13],"as":[14,16,117,122],"well":[15],"comprehensive":[18],"reactivity":[19],"assessments":[20],"throughout":[21],"chemical":[22,92],"compound":[23,93],"space.":[24],"While":[25],"extensive":[26],"databases":[27],"of":[28,87,133,154,163,190,194],"experimental":[29],"results":[30],"exist,":[31],"modern":[32],"quantum":[33,46,177],"machine":[34,178],"learning":[35,179],"applications":[36],"require":[37],"atomistic":[38],"details":[39],"which":[40],"can":[41,181],"only":[42],"be":[43],"obtained":[44],"from":[45],"chemistry":[47],"protocols.":[48],"For":[49],"competing":[50,135],"E2":[51,136],"and":[52,73,78,82,106,109,115,119,137,186],"S":[53,138],"<mml:math":[54,139],"xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"":[55,140],"overflow=\"scroll\">":[56,141],"<mml:msub>":[57,142],"<mml:mi/>":[58],"<mml:mrow>":[59,145],"<mml:mi":[60,146],"mathvariant=\"normal\">N</mml:mi>":[61,147],"</mml:mrow>":[62,148],"</mml:msub>":[63,149],"</mml:math>":[64,150],"2":[65,100,108,151],"reaction":[66],"channels":[67],"we":[68],"report":[69],"4,466":[70],"transition":[71,172,196],"state":[72],"143,200":[74],"reactant":[75],"complex":[76],"geometries":[77],"energies":[79],"at":[80],"MP2/6-311G(d)":[81],"single":[83],"point":[84],"DF-LCCSD/cc-pVTZ":[85],"level":[86],"theory,":[88],"respectively,":[89],"covering":[90],"the":[91,97,130,134,164,188,195],"space":[94],"spanned":[95],"by":[96],"substituents":[98],"NO":[99],",":[101,105],"CN,":[102],"CH":[103],"3":[104],"NH":[107],"early":[110,120],"halogens":[111,121],"(F,":[112],"Cl,":[113],"Br)":[114],"hydrogen":[116],"nucleophiles":[118],"leaving":[123],"groups.":[124],"Reactants":[125],"chosen":[127],"such":[128],"that":[129],"activation":[131],"energy":[132],"<mml:mi>":[143],"</mml:mi>":[144],"reactions":[152,166],"comparable":[155],"magnitude.":[156],"The":[157],"correct":[158],"concerted":[159],"motion":[160],"each":[162],"one-step":[165],"has":[167],"been":[168],"validated":[169],"all":[171],"states.":[173,197],"We":[174],"demonstrate":[175],"how":[176],"models":[180],"support":[182],"data":[183],"set":[184],"extension,":[185],"discuss":[187],"distribution":[189],"key":[191],"internal":[192],"coordinates":[193]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":12},{"year":2022,"cited_by_count":12},{"year":2021,"cited_by_count":10},{"year":2020,"cited_by_count":7}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
