{"id":"https://openalex.org/W7224859669","doi":"https://doi.org/10.48550/arxiv.2610.40402","title":"Characterizing Reaction Types through Linear Free-Energy Relationships in Cavities","display_name":"Characterizing Reaction Types through Linear Free-Energy Relationships in Cavities","publication_year":2026,"publication_date":"2026-10-29","ids":{"openalex":"https://openalex.org/W7224859669","doi":"https://doi.org/10.48550/arxiv.2610.40402"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2610.40402","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.40402","pdf_url":"https://arxiv.org/pdf/2610.40402","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2610.40402","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5042265880","display_name":"Jillian G. Hoffstadt","orcid":"https://orcid.org/0009-0000-6629-445X","observed_orcids":["https://orcid.org/0009-0000-6629-445X"]},"institutions":[{"id":"https://openalex.org/I57206974","display_name":"New York University","ror":"https://ror.org/0190ak572","country_code":"US","type":"education","lineage":["https://openalex.org/I57206974"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hoffstadt, Jillian G.","raw_affiliation_strings":["Department of Chemistry , New York University , New York , NY 10003 , USA","Simons Center for Computational Physical Chemistry , New York University , New York , NY 10003 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry , New York University , New York , NY 10003 , USA","institution_ids":["https://openalex.org/I57206974"]},{"raw_affiliation_string":"Simons Center for Computational Physical Chemistry , New York University , New York , NY 10003 , USA","institution_ids":["https://openalex.org/I57206974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062777664","display_name":"Davis M. Welakuh","orcid":"https://orcid.org/0000-0002-9585-3406","observed_orcids":["https://orcid.org/0000-0002-9585-3406"]},"institutions":[{"id":"https://openalex.org/I57206974","display_name":"New York University","ror":"https://ror.org/0190ak572","country_code":"US","type":"education","lineage":["https://openalex.org/I57206974"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Welakuh, Davis M.","raw_affiliation_strings":["Department of Chemistry , New York University , New York , NY 10003 , USA","Simons Center for Computational Physical Chemistry , New York University , New York , NY 10003 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry , New York University , New York , NY 10003 , USA","institution_ids":["https://openalex.org/I57206974"]},{"raw_affiliation_string":"Simons Center for Computational Physical Chemistry , New York University , New York , NY 10003 , USA","institution_ids":["https://openalex.org/I57206974"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085320093","display_name":"Norah M. Hoffmann","orcid":"https://orcid.org/0000-0001-8208-2545","observed_orcids":["https://orcid.org/0000-0001-8208-2545"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hoffmann, Norah M.","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12612","display_name":"Strong Light-Matter Interactions","score":0.9872999787330627,"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/T12612","display_name":"Strong Light-Matter Interactions","score":0.9872999787330627,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.002899999963119626,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0027000000700354576,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/optical-resonators","display_name":"optical resonators","score":0.7450000047683716},{"id":"https://openalex.org/keywords/linear-free-energy-relationships","display_name":"linear free energy relationships","score":0.9359999895095825},{"id":"https://openalex.org/keywords/polaritonic-chemistry","display_name":"polaritonic chemistry","score":0.878000020980835},{"id":"https://openalex.org/keywords/electrostatic-catalysis","display_name":"electrostatic catalysis","score":0.7099999785423279},{"id":"https://openalex.org/keywords/light-matter-interaction","display_name":"light-matter interaction","score":0.5590000152587891}],"concepts":[{"id":"https://openalex.org/C101097943","wikidata":"https://www.wikidata.org/wiki/Q5176983","display_name":"Counterintuitive","level":2,"score":0.7985000014305115},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.6629999876022339},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.5692999958992004},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.5486000180244446},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.529699981212616},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4869999885559082},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4675999879837036},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.4020000100135803},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3880999982357025},{"id":"https://openalex.org/C177801218","wikidata":"https://www.wikidata.org/wiki/Q36534","display_name":"Chemical reaction","level":2,"score":0.36739999055862427},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.36419999599456787},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.3594000041484833},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.3440999984741211},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.34299999475479126},{"id":"https://openalex.org/C2780861071","wikidata":"https://www.wikidata.org/wiki/Q1062934","display_name":"Character (mathematics)","level":2,"score":0.3050000071525574},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.2849999964237213},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.27219998836517334},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.2587999999523163}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2610.40402","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.40402","pdf_url":"https://arxiv.org/pdf/2610.40402","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2610.40402","doi":"https://doi.org/10.48550/arxiv.2610.40402","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2610.40402","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2610.40402","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2610.40402","pdf_url":"https://arxiv.org/pdf/2610.40402","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7224859669.pdf","grobid_xml":"https://content.openalex.org/works/W7224859669.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W3134403872","https://openalex.org/W3132399625","https://openalex.org/W4241755363","https://openalex.org/W4385323354","https://openalex.org/W4416834792","https://openalex.org/W7105737706","https://openalex.org/W4206304902","https://openalex.org/W7046733659","https://openalex.org/W4376631185","https://openalex.org/W3203485657"],"abstract_inverted_index":{"Polaritonic":[0],"chemistry":[1],"holds":[2],"the":[3,75,78,92],"promise":[4],"of":[5,69],"controlling":[6],"chemical":[7],"reactivity":[8,114],"through":[9],"confined":[10],"light-matter":[11],"interactions,":[12],"yet":[13],"how":[14],"reactions":[15,41,100,124],"respond":[16],"inside":[17],"optical":[18],"cavities":[19],"remains":[20],"debated.":[21],"Here,":[22],"we":[23],"take":[24],"a":[25,139,152],"more":[26],"zoomed-out":[27],"view,":[28],"inspired":[29],"by":[30,54],"electrostatic":[31],"catalysis.":[32],"We":[33,83],"extend":[34],"nonempirical":[35],"linear":[36],"free-energy":[37],"relationships":[38],"to":[39,138,155],"cavity-modified":[40,113,159],"and":[42,88,96,119,144,157],"show":[43],"that":[44,125],"their":[45],"behavior":[46,67],"falls":[47],"into":[48],"four":[49,98],"distinct":[50],"reaction":[51],"types":[52],"set":[53],"simple":[55,140],"response-crossing":[56],"rules.":[57],"Reactions":[58],"can":[59,134],"follow":[60],"conventional":[61],"Bell-Evans-Polanyi":[62],"(BEP)":[63],"or":[64,72],"counterintuitive":[65,121],"Opposite-BEP":[66],"regardless":[68],"cavity":[70,79,129],"tuning,":[71],"switch":[73,126],"between":[74,142],"two":[76],"as":[77],"frequency":[80],"is":[81],"varied.":[82],"establish":[84],"this":[85,109,132],"picture":[86],"analytically":[87],"demonstrate":[89],"it":[90],"in":[91,97],"Shin":[93],"Metiu":[94],"model":[95],"molecular":[99],"treated":[101],"with":[102,128],"ab":[103],"initio":[104],"electronic-structure":[105],"methods.":[106],"Even":[107],"at":[108],"deliberately":[110],"coarse-grained":[111],"level,":[112],"already":[115],"shows":[116],"qualitatively":[117],"different":[118],"strongly":[120],"behavior,":[122],"including":[123],"character":[127],"frequency.":[130],"Yet":[131],"complexity":[133],"still":[135],"be":[136],"reduced":[137],"competition":[141],"permanent-dipole":[143],"polarizability":[145],"responses.":[146],"This":[147],"reaction-type":[148],"classification":[149],"therefore":[150],"provides":[151],"new":[153],"route":[154],"organize":[156],"anticipate":[158],"reactivity.":[160]},"counts_by_year":[],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2026-10-31T00:00:00"}