{"id":"https://openalex.org/W7220420259","doi":"https://doi.org/10.26434/chemrxiv.15006191/v2","title":"AnhDis: A Scheme for Anharmonic Nuclear Ensembles and Absorption Spectra","display_name":"AnhDis: A Scheme for Anharmonic Nuclear Ensembles and Absorption Spectra","publication_year":2026,"publication_date":"2026-10-04","ids":{"openalex":"https://openalex.org/W7220420259","doi":"https://doi.org/10.26434/chemrxiv.15006191/v2"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15006191/v2","doi":"https://doi.org/10.26434/chemrxiv.15006191/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15006191/v2","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.26434/chemrxiv.15006191/v2","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038836491","display_name":"David F. Mac\u00edas-Pinilla","orcid":"https://orcid.org/0000-0002-1509-7410","observed_orcids":["https://orcid.org/0000-0002-1509-7410"]},"institutions":[{"id":"https://openalex.org/I16097986","display_name":"Universitat de Val\u00e8ncia","ror":"https://ror.org/043nxc105","country_code":"ES","type":"education","lineage":["https://openalex.org/I16097986"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"David F. Macias-Pinilla","raw_affiliation_strings":["Institut de Ci\u00e8ncia Molecular","Universitat de Val\u00e8ncia"],"raw_orcid":"https://orcid.org/0000-0002-1509-7410","affiliations":[{"raw_affiliation_string":"Institut de Ci\u00e8ncia Molecular","institution_ids":[]},{"raw_affiliation_string":"Universitat de Val\u00e8ncia","institution_ids":["https://openalex.org/I16097986"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5115907401","display_name":"David Catal\u00e1n-Fenollosa","orcid":"https://orcid.org/0009-0007-6684-1389","observed_orcids":["https://orcid.org/0009-0007-6684-1389"]},"institutions":[{"id":"https://openalex.org/I16097986","display_name":"Universitat de Val\u00e8ncia","ror":"https://ror.org/043nxc105","country_code":"ES","type":"education","lineage":["https://openalex.org/I16097986"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"David Catal\u00e1n-Fenollosa","raw_affiliation_strings":["Institut de Ci\u00e8ncia Molecular","Universitat de Val\u00e8ncia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut de Ci\u00e8ncia Molecular","institution_ids":[]},{"raw_affiliation_string":"Universitat de Val\u00e8ncia","institution_ids":["https://openalex.org/I16097986"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5086192364","display_name":"Daniel Roca\u2010Sanju\u00e1n","orcid":"https://orcid.org/0000-0001-6495-2770","observed_orcids":["https://orcid.org/0000-0001-6495-2770"]},"institutions":[{"id":"https://openalex.org/I16097986","display_name":"Universitat de Val\u00e8ncia","ror":"https://ror.org/043nxc105","country_code":"ES","type":"education","lineage":["https://openalex.org/I16097986"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Daniel Roca-Sanju\u00e1n","raw_affiliation_strings":["Institut de Ci\u00e8ncia Molecular","Universitat de Val\u00e8ncia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut de Ci\u00e8ncia Molecular","institution_ids":[]},{"raw_affiliation_string":"Universitat de Val\u00e8ncia","institution_ids":["https://openalex.org/I16097986"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I16097986"],"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/T11111","display_name":"Spectroscopy and Laser Applications","score":0.736299991607666,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T11111","display_name":"Spectroscopy and Laser Applications","score":0.736299991607666,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.21690000593662262,"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":0.02850000001490116,"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/absorption-spectra","display_name":"absorption spectra","score":0.6919999718666077},{"id":"https://openalex.org/keywords/anharmonicity","display_name":"anharmonicity","score":0.7369999885559082},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.6079999804496765},{"id":"https://openalex.org/keywords/vibrational-wavefunctions","display_name":"vibrational wavefunctions","score":0.656000018119812},{"id":"https://openalex.org/keywords/temperature-effects","display_name":"temperature effects","score":0.6169999837875366},{"id":"https://openalex.org/keywords/vibrational-hamiltonian","display_name":"vibrational Hamiltonian","score":0.5680000185966492},{"id":"https://openalex.org/keywords/atmospheric-molecules","display_name":"atmospheric molecules","score":0.41100001335144043}],"concepts":[{"id":"https://openalex.org/C147724859","wikidata":"https://www.wikidata.org/wiki/Q545228","display_name":"Anharmonicity","level":2,"score":0.7770000100135803},{"id":"https://openalex.org/C97256817","wikidata":"https://www.wikidata.org/wiki/Q1462316","display_name":"Spurious relationship","level":2,"score":0.6657000184059143},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.5552999973297119},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.49729999899864197},{"id":"https://openalex.org/C38976095","wikidata":"https://www.wikidata.org/wiki/Q752641","display_name":"Asymmetry","level":2,"score":0.4867999851703644},{"id":"https://openalex.org/C127934551","wikidata":"https://www.wikidata.org/wiki/Q1148098","display_name":"Harmonic","level":2,"score":0.4717000126838684},{"id":"https://openalex.org/C40934718","wikidata":"https://www.wikidata.org/wiki/Q190070","display_name":"Harmonic oscillator","level":2,"score":0.460999995470047},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.45179998874664307},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.41429999470710754},{"id":"https://openalex.org/C130432447","wikidata":"https://www.wikidata.org/wiki/Q11420049","display_name":"Quartic function","level":2,"score":0.3995000123977661},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.39579999446868896},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.3939000070095062},{"id":"https://openalex.org/C77618280","wikidata":"https://www.wikidata.org/wiki/Q1155772","display_name":"Scheme (mathematics)","level":2,"score":0.36500000953674316},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3643999993801117},{"id":"https://openalex.org/C183115368","wikidata":"https://www.wikidata.org/wiki/Q856577","display_name":"Weighting","level":2,"score":0.31360000371932983},{"id":"https://openalex.org/C35304006","wikidata":"https://www.wikidata.org/wiki/Q5962","display_name":"Boltzmann constant","level":2,"score":0.3043999969959259},{"id":"https://openalex.org/C2991656669","wikidata":"https://www.wikidata.org/wiki/Q677864","display_name":"Harmonic potential","level":2,"score":0.2962999939918518},{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.29319998621940613},{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.27720001339912415},{"id":"https://openalex.org/C2994499071","wikidata":"https://www.wikidata.org/wiki/Q905921","display_name":"Molecular absorption","level":3,"score":0.27230000495910645},{"id":"https://openalex.org/C111458787","wikidata":"https://www.wikidata.org/wiki/Q215405","display_name":"Legendre polynomials","level":2,"score":0.25839999318122864},{"id":"https://openalex.org/C152822103","wikidata":"https://www.wikidata.org/wiki/Q7575207","display_name":"Spectral shape analysis","level":3,"score":0.2517000138759613}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15006191/v2","doi":"https://doi.org/10.26434/chemrxiv.15006191/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15006191/v2","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15006191/v2","doi":"https://doi.org/10.26434/chemrxiv.15006191/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15006191/v2","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"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/W2008828522","https://openalex.org/W7116696133","https://openalex.org/W2514628260","https://openalex.org/W2089566807","https://openalex.org/W4280497112","https://openalex.org/W1969393645","https://openalex.org/W1970461518","https://openalex.org/W7154355542","https://openalex.org/W2484629814","https://openalex.org/W4381941169"],"abstract_inverted_index":{"The":[0,23,52],"Nuclear":[1],"Ensemble":[2],"Approach":[3],"(NEA),":[4],"typically":[5],"implemented":[6],"using":[7],"the":[8,31,46,67,90,118,129,150],"harmonic":[9,24,125],"Wigner":[10],"approximation,":[11],"has":[12],"shown":[13],"significant":[14],"limitations":[15],"when":[16,86],"applied":[17],"to":[18],"molecules":[19,147],"with":[20],"pronounced":[21],"anharmonicity.":[22],"model":[25],"frequently":[26],"samples":[27],"unphysical":[28],"regions":[29],"of":[30,117],"potential":[32,59,80],"energy":[33,60,81],"surface,":[34],"resulting":[35,91],"in":[36,66],"artificial":[37],"spectral":[38,155],"broadening":[39],"and":[40,104,141],"spurious":[41],"transitions.":[42],"In":[43],"this":[44],"work,":[45],"Anharmonic-Distribution":[47],"(AnhDis)":[48],"scheme":[49],"is":[50,54],"presented.":[51],"method":[53,152],"based":[55],"on":[56],"constructing":[57],"mode-resolved":[58],"surfaces":[61],"through":[62,114],"explicit":[63],"scans,":[64],"represented":[65],"present":[68],"implementation":[69],"by":[70],"quartic":[71],"polynomial":[72],"fits,":[73],"although":[74],"higher-order":[75],"expansions":[76],"or":[77],"other":[78],"one-dimensional":[79,92],"functions":[82,106],"can":[83],"be":[84],"employed":[85],"required.":[87],"By":[88],"solving":[89],"vibrational":[93,119],"Hamiltonians,":[94],"physically":[95],"consistent":[96],"nuclear":[97],"distributions":[98],"that":[99,149],"account":[100],"for":[101,133],"anharmonic":[102],"confinement":[103],"wave":[105],"asymmetry":[107],"are":[108,112],"obtained.":[109],"Temperature":[110],"effects":[111],"incorporated":[113],"Boltzmann":[115],"weighting":[116],"eigenstates.":[120],"AnhDis":[121],"significantly":[122],"improves":[123],"upon":[124],"sampling":[126],"while":[127,157],"maintaining":[128],"computational":[130],"feasibility":[131],"required":[132],"large-scale":[134],"systems.":[135],"Validation":[136],"against":[137],"higher-level":[138],"reference":[139],"approaches":[140],"experimental":[142],"data":[143],"across":[144],"atmospherically":[145],"relevant":[146],"demonstrates":[148],"proposed":[151],"captures":[153],"absorption":[154],"profiles":[156],"reducing":[158],"harmonic-induced":[159],"artifacts.":[160]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-10-06T00:00:00"}