{"id":"https://openalex.org/W2992662384","doi":"https://doi.org/10.1002/jcc.26123","title":"A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy","display_name":"A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy","publication_year":2019,"publication_date":"2019-12-05","ids":{"openalex":"https://openalex.org/W2992662384","doi":"https://doi.org/10.1002/jcc.26123","mag":"2992662384","pmid":"https://pubmed.ncbi.nlm.nih.gov/31804712"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.26123","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.26123","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","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/A5035173002","display_name":"Frederik Bader","orcid":null},"institutions":[{"id":"https://openalex.org/I75951250","display_name":"Freie Universit\u00e4t Berlin","ror":"https://ror.org/046ak2485","country_code":"DE","type":"education","lineage":["https://openalex.org/I75951250"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Frederik Bader","raw_affiliation_strings":["Institut f\u00fcr Chemie und Biochemie Freie Universit\u00e4t Berlin, D\u201014195  Berlin Germany"],"raw_orcid":"https://orcid.org/0000-0001-8498-0517","affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Chemie und Biochemie Freie Universit\u00e4t Berlin, D\u201014195  Berlin Germany","institution_ids":["https://openalex.org/I75951250"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034610487","display_name":"Tilen Lindi\u010d","orcid":"https://orcid.org/0000-0001-8733-2275"},"institutions":[{"id":"https://openalex.org/I75951250","display_name":"Freie Universit\u00e4t Berlin","ror":"https://ror.org/046ak2485","country_code":"DE","type":"education","lineage":["https://openalex.org/I75951250"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tilen Lindic","raw_affiliation_strings":["Institut f\u00fcr Chemie und Biochemie Freie Universit\u00e4t Berlin, D\u201014195  Berlin Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Chemie und Biochemie Freie Universit\u00e4t Berlin, D\u201014195  Berlin Germany","institution_ids":["https://openalex.org/I75951250"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5012553825","display_name":"Beate Paulus","orcid":"https://orcid.org/0000-0002-9834-4949"},"institutions":[{"id":"https://openalex.org/I75951250","display_name":"Freie Universit\u00e4t Berlin","ror":"https://ror.org/046ak2485","country_code":"DE","type":"education","lineage":["https://openalex.org/I75951250"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Beate Paulus","raw_affiliation_strings":["Institut f\u00fcr Chemie und Biochemie Freie Universit\u00e4t Berlin, D\u201014195  Berlin Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Chemie und Biochemie Freie Universit\u00e4t Berlin, D\u201014195  Berlin Germany","institution_ids":["https://openalex.org/I75951250"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5035173002"],"corresponding_institution_ids":["https://openalex.org/I75951250"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.7512,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.74086172,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"41","issue":"8","first_page":"751","last_page":"758"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998000264167786,"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":0.9998000264167786,"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/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/matrix-isolation","display_name":"Matrix isolation","score":0.8720065355300903},{"id":"https://openalex.org/keywords/cluster","display_name":"Cluster (spacecraft)","score":0.6810847520828247},{"id":"https://openalex.org/keywords/matrix","display_name":"Matrix (chemical analysis)","score":0.5744341611862183},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5654637217521667},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.5364134311676025},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.519277811050415},{"id":"https://openalex.org/keywords/distance-matrix","display_name":"Distance matrix","score":0.47652968764305115},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.46454906463623047},{"id":"https://openalex.org/keywords/characterization","display_name":"Characterization (materials science)","score":0.4589264690876007},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.4415171146392822},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.43816155195236206},{"id":"https://openalex.org/keywords/spectroscopy","display_name":"Spectroscopy","score":0.42899200320243835},{"id":"https://openalex.org/keywords/coupled-cluster","display_name":"Coupled cluster","score":0.41494888067245483},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3771951496601105},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.35931456089019775},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.2636517882347107},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.24025914072990417},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.2342420518398285},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.1928519308567047},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.12416872382164001},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.0948040783405304}],"concepts":[{"id":"https://openalex.org/C2777896788","wikidata":"https://www.wikidata.org/wiki/Q3913535","display_name":"Matrix isolation","level":3,"score":0.8720065355300903},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.6810847520828247},{"id":"https://openalex.org/C106487976","wikidata":"https://www.wikidata.org/wiki/Q685816","display_name":"Matrix (chemical analysis)","level":2,"score":0.5744341611862183},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5654637217521667},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5364134311676025},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.519277811050415},{"id":"https://openalex.org/C111208986","wikidata":"https://www.wikidata.org/wiki/Q901698","display_name":"Distance matrix","level":2,"score":0.47652968764305115},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.46454906463623047},{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.4589264690876007},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.4415171146392822},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.43816155195236206},{"id":"https://openalex.org/C32891209","wikidata":"https://www.wikidata.org/wiki/Q483666","display_name":"Spectroscopy","level":2,"score":0.42899200320243835},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.41494888067245483},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3771951496601105},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.35931456089019775},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2636517882347107},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24025914072990417},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.2342420518398285},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.1928519308567047},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.12416872382164001},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.0948040783405304},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.26123","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.26123","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:31804712","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31804712","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,"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":"Journal of computational chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Life in Land","score":0.6600000262260437,"id":"https://metadata.un.org/sdg/15"}],"awards":[{"id":"https://openalex.org/G6313811989","display_name":null,"funder_award_id":"PA 1360/12\u20101","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W1538092248","https://openalex.org/W1962309186","https://openalex.org/W1963639923","https://openalex.org/W1976774792","https://openalex.org/W1977263772","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1981914421","https://openalex.org/W1994803022","https://openalex.org/W2005220728","https://openalex.org/W2013276263","https://openalex.org/W2015363790","https://openalex.org/W2018674598","https://openalex.org/W2023390323","https://openalex.org/W2025219009","https://openalex.org/W2028022118","https://openalex.org/W2029667189","https://openalex.org/W2036113194","https://openalex.org/W2038757795","https://openalex.org/W2046679184","https://openalex.org/W2057261138","https://openalex.org/W2077729746","https://openalex.org/W2079242159","https://openalex.org/W2082151492","https://openalex.org/W2083222334","https://openalex.org/W2089449320","https://openalex.org/W2089524679","https://openalex.org/W2094974141","https://openalex.org/W2096747776","https://openalex.org/W2107132782","https://openalex.org/W2114478664","https://openalex.org/W2131160617","https://openalex.org/W2148941593","https://openalex.org/W2319029143","https://openalex.org/W2320164150","https://openalex.org/W2614012319","https://openalex.org/W2801697388","https://openalex.org/W2937191309"],"related_works":["https://openalex.org/W22448769","https://openalex.org/W2066385684","https://openalex.org/W169024049","https://openalex.org/W4205541290","https://openalex.org/W1992373269","https://openalex.org/W1518163643","https://openalex.org/W169594902","https://openalex.org/W2040553826","https://openalex.org/W2062533612","https://openalex.org/W2023118143"],"abstract_inverted_index":{"molecule":[0],"and":[1],"its":[2],"immediate":[3],"surroundings.":[4],"Also,":[5],"the":[6,30,37,41],"molecule's":[7],"harmonic":[8],"frequencies":[9,14],"were":[10,15,32],"determined.":[11],"The":[12,22],"calculated":[13],"in":[16],"qualitative":[17],"agreement":[18],"with":[19],"experimental":[20],"observations.":[21],"cluster":[23],"models":[24],"produced":[25],"comparable":[26],"results":[27],"given":[28],"that":[29],"clusters":[31],"large":[33],"enough":[34],"to":[35],"reproduce":[36],"structural":[38],"features":[39],"of":[40],"bulk":[42],"model.":[43],"\u00a9":[44],"2019":[45],"Wiley":[46],"Periodicals,":[47],"Inc.":[48]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2020,"cited_by_count":3}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}