{"id":"https://openalex.org/W7119487463","doi":"https://doi.org/10.5287/ora-eozzoaxk0","title":"Modern simulation methods for vibrational and electronic spectroscopy","display_name":"Modern simulation methods for vibrational and electronic spectroscopy","publication_year":2025,"publication_date":"2025-01-01","ids":{"openalex":"https://openalex.org/W7119487463","doi":"https://doi.org/10.5287/ora-eozzoaxk0"},"language":"en","primary_location":{"id":"pmh:oai:ora.ox.ac.uk:uuid:ebfe568a-d282-4cbf-9834-a41560917feb","doi":null,"is_oa":false,"landing_page_url":"https://ora.ox.ac.uk/objects/uuid:ebfe568a-d282-4cbf-9834-a41560917feb/files/dj67314936","pdf_url":null,"source":{"id":"https://openalex.org/S4306402636","display_name":"Oxford University Research Archive (ORA) (University of Oxford)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I40120149","host_organization_name":"University of Oxford","host_organization_lineage":["https://openalex.org/I40120149"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Hyrax Deposit","raw_type":"http://purl.org/coar/resource_type/c_db06"},"volume":null,"type":"dissertation","is_traditional":true,"indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.5287/ora-eozzoaxk0","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5060236796","display_name":"Annina Z. Lieberherr","orcid":"https://orcid.org/0000-0002-6432-3138","observed_orcids":["https://orcid.org/0000-0002-6432-3138"]},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Lieberherr, Annina Zo\u00e9","raw_affiliation_strings":["University of Oxford"],"raw_orcid":"https://orcid.org/0000-0002-6432-3138","affiliations":[{"raw_affiliation_string":"University of Oxford","institution_ids":["https://openalex.org/I40120149"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5060236796"],"corresponding_institution_ids":["https://openalex.org/I40120149"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9336000084877014,"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":0.9336000084877014,"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/T12612","display_name":"Strong Light-Matter Interactions","score":0.04190000146627426,"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":0.008100000210106373,"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/vibrational-spectra","display_name":"vibrational spectra","score":0.675000011920929},{"id":"https://openalex.org/keywords/electronic-spectra","display_name":"electronic spectra","score":0.968999981880188},{"id":"https://openalex.org/keywords/path-integral","display_name":"path integral","score":0.550000011920929},{"id":"https://openalex.org/keywords/condensed-phase","display_name":"condensed phase","score":0.5070000290870667},{"id":"https://openalex.org/keywords/liquid-water","display_name":"liquid water","score":0.9610000252723694},{"id":"https://openalex.org/keywords/ice","display_name":"ice","score":0.9509999752044678},{"id":"https://openalex.org/keywords/polaritons","display_name":"polaritons","score":0.8579999804496765},{"id":"https://openalex.org/keywords/microcavity-effect","display_name":"microcavity effect","score":0.7730000019073486},{"id":"https://openalex.org/keywords/two-dimensional-electronic-spectra","display_name":"two-dimensional electronic spectra","score":0.8650000095367432},{"id":"https://openalex.org/keywords/frenkel-excitons","display_name":"Frenkel excitons","score":0.8410000205039978},{"id":"https://openalex.org/keywords/light-harvesting-complex","display_name":"light-harvesting complexes","score":0.925000011920929},{"id":"https://openalex.org/keywords/mean-field-method","display_name":"mean-field analysis","score":0.5640000104904175},{"id":"https://openalex.org/keywords/response-functions","display_name":"response functions","score":0.5680000185966492},{"id":"https://openalex.org/keywords/linear-response","display_name":"linear response","score":0.4099999964237213}],"concepts":[{"id":"https://openalex.org/C40934718","wikidata":"https://www.wikidata.org/wiki/Q190070","display_name":"Harmonic oscillator","level":2,"score":0.49970000982284546},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.4909999966621399},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.46230000257492065},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4537999927997589},{"id":"https://openalex.org/C17729963","wikidata":"https://www.wikidata.org/wiki/Q858289","display_name":"Exciton","level":2,"score":0.4481000006198883},{"id":"https://openalex.org/C32891209","wikidata":"https://www.wikidata.org/wiki/Q483666","display_name":"Spectroscopy","level":2,"score":0.4293000102043152},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4239000082015991},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.42080000042915344},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.41179999709129333},{"id":"https://openalex.org/C127934551","wikidata":"https://www.wikidata.org/wiki/Q1148098","display_name":"Harmonic","level":2,"score":0.39739999175071716},{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.396699994802475},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.39579999446868896},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.39419999718666077},{"id":"https://openalex.org/C102519508","wikidata":"https://www.wikidata.org/wiki/Q6520159","display_name":"Fourier transform","level":2,"score":0.3919999897480011},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3855000138282776},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.36410000920295715},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.36250001192092896},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.3407999873161316},{"id":"https://openalex.org/C170122806","wikidata":"https://www.wikidata.org/wiki/Q1914828","display_name":"Linear scale","level":2,"score":0.3260999917984009},{"id":"https://openalex.org/C119824511","wikidata":"https://www.wikidata.org/wiki/Q13553575","display_name":"Absorption spectroscopy","level":2,"score":0.32429999113082886},{"id":"https://openalex.org/C156778621","wikidata":"https://www.wikidata.org/wiki/Q1365748","display_name":"Spectrum (functional analysis)","level":2,"score":0.32179999351501465},{"id":"https://openalex.org/C39539562","wikidata":"https://www.wikidata.org/wiki/Q7858699","display_name":"Two-dimensional infrared spectroscopy","level":3,"score":0.3181999921798706},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3172000050544739},{"id":"https://openalex.org/C84662259","wikidata":"https://www.wikidata.org/wiki/Q3935813","display_name":"Vibrational energy relaxation","level":3,"score":0.31459999084472656},{"id":"https://openalex.org/C57061188","wikidata":"https://www.wikidata.org/wiki/Q17027640","display_name":"Hot band","level":4,"score":0.31439998745918274},{"id":"https://openalex.org/C153642686","wikidata":"https://www.wikidata.org/wiki/Q70906","display_name":"Infrared spectroscopy","level":2,"score":0.3140000104904175},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.31150001287460327},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.304500013589859},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.2969000041484833},{"id":"https://openalex.org/C47822265","wikidata":"https://www.wikidata.org/wiki/Q854457","display_name":"Complex system","level":2,"score":0.2904999852180481},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.28360000252723694},{"id":"https://openalex.org/C154018700","wikidata":"https://www.wikidata.org/wiki/Q898323","display_name":"Path integral formulation","level":3,"score":0.2806999981403351},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.27959999442100525},{"id":"https://openalex.org/C29705727","wikidata":"https://www.wikidata.org/wiki/Q294562","display_name":"Polar","level":2,"score":0.2651999890804291},{"id":"https://openalex.org/C75816695","wikidata":"https://www.wikidata.org/wiki/Q835975","display_name":"Simple harmonic motion","level":2,"score":0.26330000162124634},{"id":"https://openalex.org/C2777735758","wikidata":"https://www.wikidata.org/wiki/Q817765","display_name":"Path (computing)","level":2,"score":0.26249998807907104},{"id":"https://openalex.org/C130725296","wikidata":"https://www.wikidata.org/wiki/Q65296045","display_name":"Polariton","level":2,"score":0.2524999976158142}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:ora.ox.ac.uk:uuid:ebfe568a-d282-4cbf-9834-a41560917feb","doi":null,"is_oa":false,"landing_page_url":"https://ora.ox.ac.uk/objects/uuid:ebfe568a-d282-4cbf-9834-a41560917feb/files/dj67314936","pdf_url":null,"source":{"id":"https://openalex.org/S4306402636","display_name":"Oxford University Research Archive (ORA) (University of Oxford)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I40120149","host_organization_name":"University of Oxford","host_organization_lineage":["https://openalex.org/I40120149"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Hyrax Deposit","raw_type":"http://purl.org/coar/resource_type/c_db06"},{"id":"doi:10.5287/ora-eozzoaxk0","doi":"https://doi.org/10.5287/ora-eozzoaxk0","is_oa":true,"landing_page_url":"https://doi.org/10.5287/ora-eozzoaxk0","pdf_url":null,"source":{"id":"https://openalex.org/S4306402636","display_name":"Oxford University Research Archive (ORA) (University of Oxford)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I40120149","host_organization_name":"University of Oxford","host_organization_lineage":["https://openalex.org/I40120149"],"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":"Dissertation"}],"best_oa_location":{"id":"doi:10.5287/ora-eozzoaxk0","doi":"https://doi.org/10.5287/ora-eozzoaxk0","is_oa":true,"landing_page_url":"https://doi.org/10.5287/ora-eozzoaxk0","pdf_url":null,"source":{"id":"https://openalex.org/S4306402636","display_name":"Oxford University Research Archive (ORA) (University of Oxford)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I40120149","host_organization_name":"University of Oxford","host_organization_lineage":["https://openalex.org/I40120149"],"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":"Dissertation"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4400163555","https://openalex.org/W4396748482","https://openalex.org/W4255507787","https://openalex.org/W6964440880","https://openalex.org/W4409921962","https://openalex.org/W2039169147","https://openalex.org/W4200499190","https://openalex.org/W6931892847","https://openalex.org/W3081860572","https://openalex.org/W2922424946"],"abstract_inverted_index":{"Spectroscopy":[0],"offers":[1],"a":[2,12,56,64,68,101,107,113,129,232],"convenient":[3],"way":[4],"to":[5,31,73,94,117,175],"collect":[6],"information":[7],"about":[8],"molecular":[9,102,152],"systems":[10],"in":[11,50,106],"non-invasive":[13],"way.":[14],"Vibrational":[15,34],"and":[16,27,87,140,223],"electronic":[17,180,195],"spectra":[18,35,196],"may":[19],"both":[20],"be":[21],"simulated":[22],"by":[23,210],"calculating":[24],"response":[25,53],"functions":[26],"Fourier":[28],"transforming":[29],"them":[30],"obtain":[32],"spectra.":[33,181],"are":[36],"often":[37],"calculated":[38],"using":[39],"path":[40],"integral":[41],"methods,":[42],"which":[43,98,134,201,217],"can":[44,148],"approximately":[45],"include":[46],"nuclear":[47],"quantum":[48],"effects":[49],"the":[51,74,78,81,137,141,144,157,166,176,184,193,211,240],"linear":[52,167],"function":[54],"at":[55,246],"linearly":[57],"scaling":[58],"computational":[59,248],"cost.":[60,249],"This":[61,206],"thesis":[62,90,171],"introduces":[63,183],"generalisation":[65],"of":[66,80,84,143,178,197],"f-QCMD,":[67],"promising":[69],"recently":[70],"developed":[71],"method,":[72],"condensed":[75],"phase,":[76],"enabling":[77],"calculation":[79],"vibrational":[82,110,168],"spectrum":[83,111,139],"liquid":[85],"water":[86],"ice.":[88],"The":[89,109,170],"then":[91,172],"uses":[92],"f-QCMD":[93],"analyse":[95],"polariton":[96],"spectra,":[97],"occur":[99],"when":[100],"system":[103],"is":[104,208,218],"placed":[105],"microcavity.":[108],"gives":[112],"uniquely":[114],"uncontroversial":[115],"(compared":[116],"other":[118],"properties":[119],"like":[120],"reaction":[121],"rates)":[122],"insight":[123],"into":[124],"cavity":[125,145,151,158],"effects.":[126],"In":[127],"fact,":[128],"simple":[130],"harmonic":[131],"oscillator":[132],"model":[133],"takes":[135],"only":[136,237],"cavity-free":[138],"geometry":[142],"as":[146,161],"input":[147],"quantitatively":[149],"predict":[150],"dynamics":[153,235],"results,":[154,245],"implying":[155],"that":[156,190],"simply":[159],"acts":[160],"an":[162],"optical":[163],"filter":[164],"on":[165,174],"spectrum.":[169],"moves":[173],"simulation":[177],"two-dimensional":[179,194],"It":[182],"mean":[185],"field":[186],"method":[187,236],"\u2018equatorial":[188],"Ehrenfest\u2019":[189],"qualitatively":[191],"captures":[192],"Frenkel":[198],"exciton":[199],"models,":[200],"emulate":[202],"light":[203],"harvesting":[204],"complexes.":[205],"approach":[207],"inspired":[209],"previously":[212],"proposed":[213],"polar":[214],"Ehrenfest":[215,230],"approach,":[216],"32":[219],"times":[220],"more":[221,233],"expensive":[222],"less":[224],"accurate":[225,234],"than":[226],"equatorial":[227],"Ehrenfest.":[228],"Substituting":[229],"with":[231,243],"moderately":[238],"improves":[239],"quantitative":[241],"agreement":[242],"exact":[244],"increased":[247]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-01-09T00:00:00"}
