{"id":"https://openalex.org/W2008343360","doi":"https://doi.org/10.1002/qua.1211","title":"An ab initio post\u2010Hartree\u2013Fock study of vibrational infrared spectra of 5\u2010azacytosine and cytosine*","display_name":"An ab initio post\u2010Hartree\u2013Fock study of vibrational infrared spectra of 5\u2010azacytosine and cytosine*","publication_year":2001,"publication_date":"2001-01-01","ids":{"openalex":"https://openalex.org/W2008343360","doi":"https://doi.org/10.1002/qua.1211","mag":"2008343360"},"language":"en","primary_location":{"id":"doi:10.1002/qua.1211","doi":"https://doi.org/10.1002/qua.1211","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.1211","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","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/A5111622964","display_name":"Yevgeniy Podolyan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I61937129","display_name":"Jackson State University","ror":"https://ror.org/01ecnnp60","country_code":"US","type":"education","lineage":["https://openalex.org/I4210141039","https://openalex.org/I61937129"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yevgeniy Podolyan","raw_affiliation_strings":["Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, Jackson, Mississippi 39217"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, Jackson, Mississippi 39217","institution_ids":["https://openalex.org/I61937129"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108744246","display_name":"Yu. V. Rubin","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210120634","display_name":"B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine","ror":"https://ror.org/02nk5bh05","country_code":"UA","type":"facility","lineage":["https://openalex.org/I149851306","https://openalex.org/I4210120634"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"Yury V. Rubin","raw_affiliation_strings":["B. Verkin Institute for Low Temperature Physics and Engineering, National Academy of Sciences, Kharkov, 310164, Ukraine"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"B. Verkin Institute for Low Temperature Physics and Engineering, National Academy of Sciences, Kharkov, 310164, Ukraine","institution_ids":["https://openalex.org/I4210120634"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026733952","display_name":"Jerzy Leszczy\u0144ski","orcid":"https://orcid.org/0000-0001-5290-6136","observed_orcids":["https://orcid.org/0000-0001-5290-6136"]},"institutions":[{"id":"https://openalex.org/I61937129","display_name":"Jackson State University","ror":"https://ror.org/01ecnnp60","country_code":"US","type":"education","lineage":["https://openalex.org/I4210141039","https://openalex.org/I61937129"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Jerzy Leszczy\u0144ski","raw_affiliation_strings":["Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, Jackson, Mississippi 39217"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Center for Molecular Structure and Interactions, Department of Chemistry, Jackson State University, Jackson, Mississippi 39217","institution_ids":["https://openalex.org/I61937129"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5026733952"],"corresponding_institution_ids":["https://openalex.org/I61937129"],"apc_list":{"value":3720,"currency":"USD","value_usd":3720},"apc_paid":null,"fwci":0.6492,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.64627959,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":95},"biblio":{"volume":"83","issue":"3-4","first_page":"203","last_page":"212"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.6478999853134155,"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":0.6478999853134155,"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":0.16500000655651093,"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/T11025","display_name":"Nonlinear Optical Materials Research","score":0.06129999831318855,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/5-azacytosine","display_name":"5-azacytosine","score":1.0},{"id":"https://openalex.org/keywords/cytosine","display_name":"cytosine","score":0.9990000128746033},{"id":"https://openalex.org/keywords/tautomers","display_name":"tautomers","score":0.8539999723434448},{"id":"https://openalex.org/keywords/harmonic-vibrational-frequencies","display_name":"harmonic vibrational frequencies","score":0.7609999775886536},{"id":"https://openalex.org/keywords/mp2-calculations","display_name":"MP2 calculations","score":0.593999981880188}],"concepts":[{"id":"https://openalex.org/C2776023528","wikidata":"https://www.wikidata.org/wiki/Q178425","display_name":"Cytosine","level":3,"score":0.7905735969543457},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7454003691673279},{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.7317195534706116},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6781531572341919},{"id":"https://openalex.org/C158355884","wikidata":"https://www.wikidata.org/wiki/Q11388","display_name":"Infrared","level":2,"score":0.5934176445007324},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5883554220199585},{"id":"https://openalex.org/C153642686","wikidata":"https://www.wikidata.org/wiki/Q70906","display_name":"Infrared spectroscopy","level":2,"score":0.5814205408096313},{"id":"https://openalex.org/C113630233","wikidata":"https://www.wikidata.org/wiki/Q7879841","display_name":"Hartree\u2013Fock method","level":2,"score":0.5351071953773499},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.4722682237625122},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4478135406970978},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.42048966884613037},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3468434810638428},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3255808651447296},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2788962125778198},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.1741950511932373},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17062360048294067},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.14502522349357605},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.08485189080238342},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.057071566581726074},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C552990157","wikidata":"https://www.wikidata.org/wiki/Q7430","display_name":"DNA","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/qua.1211","doi":"https://doi.org/10.1002/qua.1211","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.1211","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":28,"referenced_works":["https://openalex.org/W974929074","https://openalex.org/W1524890726","https://openalex.org/W1969399502","https://openalex.org/W1970445503","https://openalex.org/W1979158103","https://openalex.org/W1986354763","https://openalex.org/W1990983696","https://openalex.org/W1997125979","https://openalex.org/W1999485331","https://openalex.org/W2003809560","https://openalex.org/W2010438334","https://openalex.org/W2017725307","https://openalex.org/W2025535606","https://openalex.org/W2030299964","https://openalex.org/W2040342271","https://openalex.org/W2040416202","https://openalex.org/W2043395118","https://openalex.org/W2044940178","https://openalex.org/W2045630457","https://openalex.org/W2075828178","https://openalex.org/W2082325700","https://openalex.org/W2083939976","https://openalex.org/W2084713688","https://openalex.org/W2088167279","https://openalex.org/W2129579634","https://openalex.org/W2411179491","https://openalex.org/W2951211379","https://openalex.org/W4233799269"],"related_works":["https://openalex.org/W2088167279","https://openalex.org/W2951211379","https://openalex.org/W2128993227","https://openalex.org/W2041227925","https://openalex.org/W2059764038","https://openalex.org/W2082325700","https://openalex.org/W4237835770","https://openalex.org/W2086643828","https://openalex.org/W2011500409","https://openalex.org/W1972833890"],"abstract_inverted_index":{"Abstract":[0],"Post\u2010Hartree\u2013Fock":[1],"ab":[2],"initio":[3],"studies":[4],"were":[5,26],"performed":[6],"to":[7],"predict":[8],"the":[9,15,32,36,42,53,61,64,67,76,84],"infrared":[10],"(IR)":[11],"vibrational":[12],"spectra":[13,48],"of":[14,20,39,63,66],"two":[16],"most":[17],"stable":[18],"tautomers":[19],"5\u2010azacytosine":[21,74],"and":[22,73,80],"cytosine.":[23],"All":[24],"geometries":[25],"optimized":[27],"without":[28],"symmetry":[29],"restrictions":[30],"by":[31],"gradient":[33],"procedure":[34],"at":[35,52],"MP2":[37],"level":[38],"theory":[40],"using":[41],"standard":[43],"6\u201031G(d,p)":[44],"basis":[45],"set.":[46],"IR":[47],"have":[49],"been":[50],"calculated":[51],"MP2/6\u201031G(d,p)":[54],"approximation.":[55],"We":[56],"found":[57],"similar":[58],"patterns":[59],"in":[60,75,83],"sequence":[62],"modes":[65],"harmonic":[68],"frequencies":[69],"for":[70],"both":[71],"cytosine":[72],"3400\u2013900":[77],"cm\u22121":[78],"region":[79],"distinctive":[81],"differences":[82],"high\u2010frequency":[85],"region.":[86],"\u00a9":[87],"2001":[88,100],"John":[89],"Wiley":[90],"&":[91],"Sons,":[92],"Inc.":[93],"Int":[94],"J":[95],"Quant":[96],"Chem":[97],"83:":[98],"203\u2013212,":[99]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-10-01T08:54:57.152042","created_date":"2016-06-24T00:00:00"}
