{"id":"https://openalex.org/W4414701032","doi":"https://doi.org/10.1063/5.0289757","title":"Beyond the Stokes shift: Quantifying excited-state symmetry breaking effects in steady-state spectra of quadrupolar molecules","display_name":"Beyond the Stokes shift: Quantifying excited-state symmetry breaking effects in steady-state spectra of quadrupolar molecules","publication_year":2025,"publication_date":"2025-10-01","ids":{"openalex":"https://openalex.org/W4414701032","doi":"https://doi.org/10.1063/5.0289757","pmid":"https://pubmed.ncbi.nlm.nih.gov/41031757"},"language":"en","primary_location":{"id":"doi:10.1063/5.0289757","doi":"https://doi.org/10.1063/5.0289757","is_oa":false,"landing_page_url":"https://doi.org/10.1063/5.0289757","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","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/A5024888216","display_name":"Nikolay B. Siplivy","orcid":"https://orcid.org/0000-0001-5237-0829","observed_orcids":["https://orcid.org/0000-0001-5237-0829"]},"institutions":[{"id":"https://openalex.org/I65322002","display_name":"Volgograd State University","ror":"https://ror.org/0093wrd09","country_code":"RU","type":"education","lineage":["https://openalex.org/I65322002"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Nikolay B. Siplivy","raw_affiliation_strings":["Volgograd State University , University Avenue 100, Volgograd 400062,"],"raw_orcid":"https://orcid.org/0000-0001-5237-0829","affiliations":[{"raw_affiliation_string":"Volgograd State University , University Avenue 100, Volgograd 400062,","institution_ids":["https://openalex.org/I65322002"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006198294","display_name":"Anatoly I. Ivanov","orcid":"https://orcid.org/0000-0002-4420-5863","observed_orcids":["https://orcid.org/0000-0002-4420-5863"]},"institutions":[{"id":"https://openalex.org/I65322002","display_name":"Volgograd State University","ror":"https://ror.org/0093wrd09","country_code":"RU","type":"education","lineage":["https://openalex.org/I65322002"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Anatoly I. Ivanov","raw_affiliation_strings":["Volgograd State University , University Avenue 100, Volgograd 400062,"],"raw_orcid":"https://orcid.org/0000-0002-4420-5863","affiliations":[{"raw_affiliation_string":"Volgograd State University , University Avenue 100, Volgograd 400062,","institution_ids":["https://openalex.org/I65322002"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5066873023","display_name":"Alexey E. Nazarov","orcid":"https://orcid.org/0000-0002-8026-0069","observed_orcids":["https://orcid.org/0000-0002-8026-0069"]},"institutions":[{"id":"https://openalex.org/I65322002","display_name":"Volgograd State University","ror":"https://ror.org/0093wrd09","country_code":"RU","type":"education","lineage":["https://openalex.org/I65322002"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Alexey E. Nazarov","raw_affiliation_strings":["Volgograd State University , University Avenue 100, Volgograd 400062,"],"raw_orcid":"https://orcid.org/0000-0002-8026-0069","affiliations":[{"raw_affiliation_string":"Volgograd State University , University Avenue 100, Volgograd 400062,","institution_ids":["https://openalex.org/I65322002"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I65322002"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":2.1798,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.87067652,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"163","issue":"13","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.5449000000953674,"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":0.5449000000953674,"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":0.4406999945640564,"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/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.003800000064074993,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/excited-state-symmetry-breaking","display_name":"excited-state symmetry breaking","score":0.8119999766349792},{"id":"https://openalex.org/keywords/quadrupolar-molecules","display_name":"quadrupolar molecules","score":0.7179999947547913},{"id":"https://openalex.org/keywords/vibronic-coupling","display_name":"vibronic coupling","score":0.859000027179718},{"id":"https://openalex.org/keywords/huang-rhys-factor","display_name":"Huang-Rhys factor","score":0.9480000138282776},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.7850000262260437},{"id":"https://openalex.org/keywords/solvent-polarization","display_name":"solvent polarization","score":0.9279999732971191},{"id":"https://openalex.org/keywords/stokes-shift","display_name":"Stokes shift","score":0.5770000219345093}],"concepts":[{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.6970000267028809},{"id":"https://openalex.org/C109663097","wikidata":"https://www.wikidata.org/wiki/Q182453","display_name":"Adiabatic process","level":2,"score":0.6516000032424927},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.5756999850273132},{"id":"https://openalex.org/C204795200","wikidata":"https://www.wikidata.org/wiki/Q903282","display_name":"Symmetry breaking","level":2,"score":0.5293999910354614},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.5034999847412109},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4900999963283539},{"id":"https://openalex.org/C2779886137","wikidata":"https://www.wikidata.org/wiki/Q21030012","display_name":"Symmetry (geometry)","level":2,"score":0.47999998927116394},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.47870001196861267},{"id":"https://openalex.org/C208081375","wikidata":"https://www.wikidata.org/wiki/Q274502","display_name":"Degrees of freedom (physics and chemistry)","level":2,"score":0.4487000107765198},{"id":"https://openalex.org/C40560622","wikidata":"https://www.wikidata.org/wiki/Q356895","display_name":"Adiabatic theorem","level":3,"score":0.4009999930858612},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3950999975204468},{"id":"https://openalex.org/C3020018894","wikidata":"https://www.wikidata.org/wiki/Q76299","display_name":"Optical spectra","level":3,"score":0.3370000123977661},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3359000086784363},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3328999876976013},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3176000118255615},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.29100000858306885},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.29100000858306885},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.27649998664855957},{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.2728999853134155},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.27129998803138733},{"id":"https://openalex.org/C198352243","wikidata":"https://www.wikidata.org/wiki/Q37105","display_name":"Line (geometry)","level":2,"score":0.2689000070095062},{"id":"https://openalex.org/C198394728","wikidata":"https://www.wikidata.org/wiki/Q3695508","display_name":"Vibration","level":2,"score":0.2678000032901764},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.26409998536109924},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.263700008392334}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1063/5.0289757","doi":"https://doi.org/10.1063/5.0289757","is_oa":false,"landing_page_url":"https://doi.org/10.1063/5.0289757","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"},{"id":"pmid:41031757","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41031757","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,"listed_in":[],"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":"The Journal of chemical physics","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G7144032089","display_name":null,"funder_award_id":"22-13-00180-P","funder_id":"https://openalex.org/F4320324099","funder_display_name":"Russian Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320324099","display_name":"Russian Science Foundation","ror":"https://ror.org/03y2gwe85"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":67,"referenced_works":["https://openalex.org/W1971092996","https://openalex.org/W1990547178","https://openalex.org/W1995997812","https://openalex.org/W1999661586","https://openalex.org/W2016293814","https://openalex.org/W2018358805","https://openalex.org/W2025759763","https://openalex.org/W2057514431","https://openalex.org/W2059676477","https://openalex.org/W2066397356","https://openalex.org/W2068036936","https://openalex.org/W2073498561","https://openalex.org/W2090848664","https://openalex.org/W2095024208","https://openalex.org/W2101928321","https://openalex.org/W2309283660","https://openalex.org/W2326203395","https://openalex.org/W2556676875","https://openalex.org/W2608275300","https://openalex.org/W2616042703","https://openalex.org/W2743537816","https://openalex.org/W2771690556","https://openalex.org/W2787035221","https://openalex.org/W2903655585","https://openalex.org/W2909151788","https://openalex.org/W2913868142","https://openalex.org/W2975499913","https://openalex.org/W2981331085","https://openalex.org/W2986846689","https://openalex.org/W2990154216","https://openalex.org/W3000452261","https://openalex.org/W3016427214","https://openalex.org/W3037808447","https://openalex.org/W3047836128","https://openalex.org/W3103440973","https://openalex.org/W3177580999","https://openalex.org/W3195514647","https://openalex.org/W3203728853","https://openalex.org/W4200538109","https://openalex.org/W4214684488","https://openalex.org/W4280629182","https://openalex.org/W4281293035","https://openalex.org/W4304805167","https://openalex.org/W4306912577","https://openalex.org/W4309047978","https://openalex.org/W4313455043","https://openalex.org/W4316039097","https://openalex.org/W4367175167","https://openalex.org/W4380302877","https://openalex.org/W4381487177","https://openalex.org/W4385476497","https://openalex.org/W4385505334","https://openalex.org/W4387008468","https://openalex.org/W4390796250","https://openalex.org/W4391520789","https://openalex.org/W4396958493","https://openalex.org/W4400346487","https://openalex.org/W4400972247","https://openalex.org/W4401355224","https://openalex.org/W4401635435","https://openalex.org/W4401963199","https://openalex.org/W4402893861","https://openalex.org/W4403682517","https://openalex.org/W4406025733","https://openalex.org/W4409172151","https://openalex.org/W4410191789","https://openalex.org/W4413337891"],"related_works":["https://openalex.org/W3047836128","https://openalex.org/W3113046662","https://openalex.org/W2903655585","https://openalex.org/W3000452261","https://openalex.org/W2771690556","https://openalex.org/W4200538109","https://openalex.org/W2531626210","https://openalex.org/W2975499913","https://openalex.org/W4291019317","https://openalex.org/W3080664179"],"abstract_inverted_index":{"We":[0],"present":[1],"an":[2,110,147],"approach":[3,117],"for":[4],"modeling":[5],"and":[6,22,93,141],"interpreting":[7],"the":[8,42,45,50,61,75,91,98,102,125,128,132,136,157],"optical":[9],"spectra":[10,96,159],"of":[11,33,41,69,90,101,127,131,139],"donor-acceptor":[12],"aggregates,":[13],"demonstrated":[14],"on":[15,120,156],"A-\u03c0-D-\u03c0-A/D-\u03c0-A-\u03c0-D":[16],"systems":[17],"with":[18,134],"identical":[19],"electron-donor":[20],"(D)":[21],"electron-acceptor":[23],"(A)":[24],"units.":[25],"The":[26,104,116,153],"key":[27],"advance":[28],"is":[29,118],"a":[30,67,121],"detailed":[31],"description":[32],"electronic-vibrational":[34],"transitions":[35],"incorporating":[36],"symmetry-breaking":[37],"charge":[38,87],"transfer.":[39,88],"Analysis":[40],"results":[43],"reveals":[44],"excited-state":[46,149],"structural":[47],"changes":[48],"in":[49,59],"molecule":[51,133],"caused":[52],"by":[53,64,86],"symmetry":[54],"breaking,":[55],"which":[56,144],"manifest":[57],"themselves":[58],"increasing":[60],"Huang-Rhys":[62],"factors":[63],"up":[65],"to":[66,146],"factor":[68],"2.9.":[70],"This":[71],"unexpected":[72],"outcome":[73],"challenges":[74],"generally":[76],"accepted":[77],"view":[78],"that":[79,112,123],"normal":[80],"vibrations":[81],"are":[82,107,160],"not":[83],"significantly":[84],"affected":[85],"Comparison":[89],"simulated":[92],"experimental":[94],"steady-state":[95,158],"demonstrates":[97],"high":[99],"accuracy":[100],"method.":[103],"model":[105],"parameters":[106],"estimated":[108],"using":[109],"algorithm":[111],"imitates":[113],"swarm":[114],"intelligence.":[115],"based":[119],"theory":[122],"addresses":[124],"interaction":[126],"electronic":[129],"subsystem":[130],"both":[135],"intramolecular":[137],"degrees":[138],"freedom":[140],"solvent":[142],"polarization,":[143],"leads":[145],"adiabatic":[148,154],"free":[150],"energy":[151],"curve.":[152],"effects":[155],"discussed.":[161]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":2}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2025-10-10T00:00:00"}