{"id":"https://openalex.org/W2009179697","doi":"https://doi.org/10.1016/j.molstruc.2008.12.005","title":"An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: Application to toluene, styrene and its 4-methyl derivative","display_name":"An effective scaling frequency factor method for scaling of harmonic vibrational frequencies: Application to toluene, styrene and its 4-methyl derivative","publication_year":2008,"publication_date":"2008-12-12","ids":{"openalex":"https://openalex.org/W2009179697","doi":"https://doi.org/10.1016/j.molstruc.2008.12.005","mag":"2009179697"},"language":"en","primary_location":{"id":"doi:10.1016/j.molstruc.2008.12.005","doi":"https://doi.org/10.1016/j.molstruc.2008.12.005","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.molstruc.2008.12.005","pdf_url":null,"source":{"id":"https://openalex.org/S203479135","display_name":"Journal of Molecular Structure","issn_l":"0022-2860","issn":["0022-2860","1872-8014"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Structure","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"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/A5012870829","display_name":"Piotr Borowski","orcid":"https://orcid.org/0000-0003-4462-6913","observed_orcids":["https://orcid.org/0000-0003-4462-6913"]},"institutions":[{"id":"https://openalex.org/I174183983","display_name":"Maria Curie-Sk\u0142odowska University","ror":"https://ror.org/015h0qg34","country_code":"PL","type":"education","lineage":["https://openalex.org/I174183983"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Piotr Borowski","raw_affiliation_strings":["Faculty of Chemistry, Maria Curie-Sk\u0142odowska University, pl. Marii Curie-Sk\u0142odowskiej 3, 20-031 Lublin, Poland","Faculty of Chemistry, Maria Curie-Sklodowska University, Pl. Marii Curie-Sklodowskiej 3, 20-031 Lublin, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, Maria Curie-Sk\u0142odowska University, pl. Marii Curie-Sk\u0142odowskiej 3, 20-031 Lublin, Poland","institution_ids":["https://openalex.org/I174183983"]},{"raw_affiliation_string":"Faculty of Chemistry, Maria Curie-Sklodowska University, Pl. Marii Curie-Sklodowskiej 3, 20-031 Lublin, Poland","institution_ids":["https://openalex.org/I174183983"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041366232","display_name":"Manuel Fern\u00e1ndez\u2010G\u00f3mez","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I191420491","display_name":"Universidad de Ja\u00e9n","ror":"https://ror.org/0122p5f64","country_code":"ES","type":"education","lineage":["https://openalex.org/I191420491"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Manuel Fern\u00e1ndez-G\u00f3mez","raw_affiliation_strings":["Department of Physical and Analytical Chemistry, University of Ja\u00e9n, 23071 Ja\u00e9n, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical and Analytical Chemistry, University of Ja\u00e9n, 23071 Ja\u00e9n, Spain","institution_ids":["https://openalex.org/I191420491"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043976755","display_name":"Maria Paz Fern\u00e1ndez-Liencres","orcid":"https://orcid.org/0000-0003-3831-3427","observed_orcids":["https://orcid.org/0000-0003-3831-3427"]},"institutions":[{"id":"https://openalex.org/I191420491","display_name":"Universidad de Ja\u00e9n","ror":"https://ror.org/0122p5f64","country_code":"ES","type":"education","lineage":["https://openalex.org/I191420491"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Maria-Paz Fern\u00e1ndez-Liencres","raw_affiliation_strings":["Department of Physical and Analytical Chemistry, University of Ja\u00e9n, 23071 Ja\u00e9n, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical and Analytical Chemistry, University of Ja\u00e9n, 23071 Ja\u00e9n, Spain","institution_ids":["https://openalex.org/I191420491"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000405111","display_name":"Tom\u00e1s Pe\u00f1a\u2010Ruiz","orcid":"https://orcid.org/0000-0003-0456-8659","observed_orcids":["https://orcid.org/0000-0003-0456-8659"]},"institutions":[{"id":"https://openalex.org/I191420491","display_name":"Universidad de Ja\u00e9n","ror":"https://ror.org/0122p5f64","country_code":"ES","type":"education","lineage":["https://openalex.org/I191420491"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Tom\u00e1s Pe\u00f1a Ruiz","raw_affiliation_strings":["Department of Physical and Analytical Chemistry, University of Ja\u00e9n, 23071 Ja\u00e9n, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical and Analytical Chemistry, University of Ja\u00e9n, 23071 Ja\u00e9n, Spain","institution_ids":["https://openalex.org/I191420491"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5019885020","display_name":"Manuel Quesada Rinc\u00f3n","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I191420491","display_name":"Universidad de Ja\u00e9n","ror":"https://ror.org/0122p5f64","country_code":"ES","type":"education","lineage":["https://openalex.org/I191420491"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Manuel Quesada Rinc\u00f3n","raw_affiliation_strings":["Department of Physical and Analytical Chemistry, University of Ja\u00e9n, 23071 Ja\u00e9n, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physical and Analytical Chemistry, University of Ja\u00e9n, 23071 Ja\u00e9n, Spain","institution_ids":["https://openalex.org/I191420491"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5012870829"],"corresponding_institution_ids":["https://openalex.org/I174183983"],"apc_list":{"value":3360,"currency":"USD","value_usd":3360},"apc_paid":null,"fwci":1.3405,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.77571665,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"924-926","issue":null,"first_page":"493","last_page":"503"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.635699987411499,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.635699987411499,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.26759999990463257,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.025699999183416367,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/vibrational-frequency-scaling","display_name":"vibrational frequency scaling","score":0.8140000104904175},{"id":"https://openalex.org/keywords/harmonic-vibrational-frequencies","display_name":"harmonic vibrational frequencies","score":0.9200000166893005},{"id":"https://openalex.org/keywords/infrared-spectra","display_name":"infrared spectra","score":0.5400000214576721},{"id":"https://openalex.org/keywords/toluene","display_name":"toluene","score":0.925000011920929},{"id":"https://openalex.org/keywords/styrene","display_name":"styrene","score":1.0},{"id":"https://openalex.org/keywords/4-methylstyrene","display_name":"4-methylstyrene","score":0.9990000128746033}],"concepts":[{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.9235913753509521},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7955318689346313},{"id":"https://openalex.org/C61272859","wikidata":"https://www.wikidata.org/wiki/Q7834031","display_name":"Transferability","level":3,"score":0.6886729001998901},{"id":"https://openalex.org/C2778142098","wikidata":"https://www.wikidata.org/wiki/Q15779","display_name":"Toluene","level":2,"score":0.5492553114891052},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.45431917905807495},{"id":"https://openalex.org/C2777566558","wikidata":"https://www.wikidata.org/wiki/Q28917","display_name":"Styrene","level":4,"score":0.45056360960006714},{"id":"https://openalex.org/C33257320","wikidata":"https://www.wikidata.org/wiki/Q1932744","display_name":"Second derivative","level":2,"score":0.44785386323928833},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4471127688884735},{"id":"https://openalex.org/C111771559","wikidata":"https://www.wikidata.org/wiki/Q66295","display_name":"Derivative (finance)","level":2,"score":0.4438028633594513},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.44144725799560547},{"id":"https://openalex.org/C127934551","wikidata":"https://www.wikidata.org/wiki/Q1148098","display_name":"Harmonic","level":2,"score":0.41673198342323303},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.3925251066684723},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3724000155925751},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.21473389863967896},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1905565857887268},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.18259325623512268},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.1818367838859558},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12147268652915955},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11157408356666565},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.0917336642742157},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C15920480","wikidata":"https://www.wikidata.org/wiki/Q421281","display_name":"Copolymer","level":3,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.0},{"id":"https://openalex.org/C106159729","wikidata":"https://www.wikidata.org/wiki/Q2294553","display_name":"Financial economics","level":1,"score":0.0},{"id":"https://openalex.org/C140331021","wikidata":"https://www.wikidata.org/wiki/Q1868104","display_name":"Logit","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.molstruc.2008.12.005","doi":"https://doi.org/10.1016/j.molstruc.2008.12.005","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.molstruc.2008.12.005","pdf_url":null,"source":{"id":"https://openalex.org/S203479135","display_name":"Journal of Molecular Structure","issn_l":"0022-2860","issn":["0022-2860","1872-8014"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Structure","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320324132","display_name":"Universidad de Ja\u00e9n","ror":"https://ror.org/0122p5f64"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1550061415","https://openalex.org/W1967161585","https://openalex.org/W1971275758","https://openalex.org/W1975409477","https://openalex.org/W1978408300","https://openalex.org/W2000393946","https://openalex.org/W2012425252","https://openalex.org/W2014568884","https://openalex.org/W2014698996","https://openalex.org/W2017766169","https://openalex.org/W2021520540","https://openalex.org/W2023271753","https://openalex.org/W2031355142","https://openalex.org/W2051976570","https://openalex.org/W2063222925","https://openalex.org/W2064838673","https://openalex.org/W2065329544","https://openalex.org/W2070467709","https://openalex.org/W2075923006","https://openalex.org/W2129579634","https://openalex.org/W2137240484","https://openalex.org/W2143981217","https://openalex.org/W2331727781","https://openalex.org/W4239781016"],"related_works":["https://openalex.org/W2000393946","https://openalex.org/W1978408300","https://openalex.org/W2099739008","https://openalex.org/W1995988821","https://openalex.org/W2055383135","https://openalex.org/W2081679011","https://openalex.org/W2146854107","https://openalex.org/W2129579634","https://openalex.org/W1972378323","https://openalex.org/W4401737084"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":5}],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2016-06-24T00:00:00"}