{"id":"https://openalex.org/W564239012","doi":"https://doi.org/10.1007/s11224-014-0526-z","title":"Computational study of NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one) tautomeric properties in aqueous solution","display_name":"Computational study of NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one) tautomeric properties in aqueous solution","publication_year":2015,"publication_date":"2015-06-04","ids":{"openalex":"https://openalex.org/W564239012","doi":"https://doi.org/10.1007/s11224-014-0526-z","mag":"564239012"},"language":"en","primary_location":{"id":"doi:10.1007/s11224-014-0526-z","doi":"https://doi.org/10.1007/s11224-014-0526-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s11224-014-0526-z","pdf_url":null,"source":{"id":"https://openalex.org/S30784254","display_name":"Structural Chemistry","issn_l":"1040-0400","issn":["1040-0400","1572-9001"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-3"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Structural 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/A5058127484","display_name":"Anastasiia Golius","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":"Anastasiia Golius","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Jackson State University, 1400 JR Lynch Street, Jackson, MS, 39217-0510, USA","Jackson State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Jackson State University, 1400 JR Lynch Street, Jackson, MS, 39217-0510, USA","institution_ids":["https://openalex.org/I61937129"]},{"raw_affiliation_string":"Jackson State University","institution_ids":["https://openalex.org/I61937129"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100782056","display_name":"Leonid Gorb","orcid":"https://orcid.org/0000-0001-7932-9105","observed_orcids":["https://orcid.org/0000-0001-7932-9105"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Leonid Gorb","raw_affiliation_strings":["Badger Technical Services LLC, 3909 Halls Ferry Rd., Vicksburg, MS, 39180, USA","Badger Technical Services LLC"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Badger Technical Services LLC, 3909 Halls Ferry Rd., Vicksburg, MS, 39180, USA","institution_ids":[]},{"raw_affiliation_string":"Badger Technical Services LLC","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058346370","display_name":"Andrea Michalkova Scott","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210088792","display_name":"United States Army","ror":"https://ror.org/00afsp483","country_code":"US","type":"government","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I4210088792"]},{"id":"https://openalex.org/I87303767","display_name":"U.S. Army Engineer Research and Development Center","ror":"https://ror.org/027mhn368","country_code":"US","type":"facility","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1306490931","https://openalex.org/I1330347796","https://openalex.org/I87303767"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Andrea Michalkova Scott","raw_affiliation_strings":["U.S. Army Engineer Research and Development Center, 3909 Halls Ferry Rd., Vicksburg, MS, 39180, USA","U.S. Army Engineer Research & Development Center"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"U.S. Army Engineer Research and Development Center, 3909 Halls Ferry Rd., Vicksburg, MS, 39180, USA","institution_ids":["https://openalex.org/I4210088792","https://openalex.org/I87303767"]},{"raw_affiliation_string":"U.S. Army Engineer Research & Development Center","institution_ids":["https://openalex.org/I4210088792","https://openalex.org/I87303767"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112256636","display_name":"Frances C. Hill","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210088792","display_name":"United States Army","ror":"https://ror.org/00afsp483","country_code":"US","type":"government","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I4210088792"]},{"id":"https://openalex.org/I87303767","display_name":"U.S. Army Engineer Research and Development Center","ror":"https://ror.org/027mhn368","country_code":"US","type":"facility","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1306490931","https://openalex.org/I1330347796","https://openalex.org/I87303767"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Frances C. Hill","raw_affiliation_strings":["U.S. Army Engineer Research and Development Center, 3909 Halls Ferry Rd., Vicksburg, MS, 39180, USA","U.S. Army Engineer Research & Development Center"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"U.S. Army Engineer Research and Development Center, 3909 Halls Ferry Rd., Vicksburg, MS, 39180, USA","institution_ids":["https://openalex.org/I4210088792","https://openalex.org/I87303767"]},{"raw_affiliation_string":"U.S. Army Engineer Research & Development Center","institution_ids":["https://openalex.org/I4210088792","https://openalex.org/I87303767"]}]},{"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 Leszczynski","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Jackson State University, 1400 JR Lynch Street, Jackson, MS, 39217-0510, USA","Jackson State University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Jackson State University, 1400 JR Lynch Street, Jackson, MS, 39217-0510, USA","institution_ids":["https://openalex.org/I61937129"]},{"raw_affiliation_string":"Jackson State University","institution_ids":["https://openalex.org/I61937129"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5026733952"],"corresponding_institution_ids":["https://openalex.org/I61937129"],"apc_list":{"value":3990,"currency":"USD","value_usd":3990},"apc_paid":null,"fwci":0.9695,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.70195423,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"26","issue":"5-6","first_page":"1281","last_page":"1286"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10806","display_name":"Energetic Materials and Combustion","score":0.9937000274658203,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10806","display_name":"Energetic Materials and Combustion","score":0.9937000274658203,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.004699999932199717,"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/T12191","display_name":"Physical Organic Chemistry and Reaction Kinetics","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/nto","display_name":"NTO","score":0.8149999976158142},{"id":"https://openalex.org/keywords/tautomers","display_name":"tautomers","score":0.6690000295639038},{"id":"https://openalex.org/keywords/insensitive-munitions","display_name":"insensitive munitions","score":0.9160000085830688},{"id":"https://openalex.org/keywords/energetic-materials","display_name":"energetic materials","score":0.984000027179718},{"id":"https://openalex.org/keywords/aqueous-solutions","display_name":"aqueous solutions","score":0.7639999985694885},{"id":"https://openalex.org/keywords/solvation-models","display_name":"solvation models","score":0.7940000295639038},{"id":"https://openalex.org/keywords/gibbs-free-energy","display_name":"Gibbs free energy","score":0.7099999785423279},{"id":"https://openalex.org/keywords/pka-estimation","display_name":"pKa calculation","score":0.5820000171661377},{"id":"https://openalex.org/keywords/deprotonation-energy","display_name":"deprotonation energy","score":0.8489999771118164},{"id":"https://openalex.org/keywords/anions","display_name":"negative ions","score":0.6470000147819519},{"id":"https://openalex.org/keywords/chemical-stability","display_name":"chemical stability","score":0.5189999938011169}],"concepts":[{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.9260380268096924},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8512945771217346},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.8428201079368591},{"id":"https://openalex.org/C146477669","wikidata":"https://www.wikidata.org/wiki/Q334631","display_name":"Gibbs free energy","level":2,"score":0.6846897602081299},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.6563160419464111},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5544798970222473},{"id":"https://openalex.org/C118629725","wikidata":"https://www.wikidata.org/wiki/Q2686738","display_name":"Deprotonation","level":3,"score":0.537999153137207},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5280352830886841},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.5071659088134766},{"id":"https://openalex.org/C2780639532","wikidata":"https://www.wikidata.org/wiki/Q7041427","display_name":"Nitro","level":3,"score":0.5027015209197998},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.4955500364303589},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4655267596244812},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.45140162110328674},{"id":"https://openalex.org/C186399102","wikidata":"https://www.wikidata.org/wiki/Q903517","display_name":"Chemical stability","level":2,"score":0.4164295196533203},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.345702588558197},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15585002303123474},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.07056999206542969},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1007/s11224-014-0526-z","doi":"https://doi.org/10.1007/s11224-014-0526-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s11224-014-0526-z","pdf_url":null,"source":{"id":"https://openalex.org/S30784254","display_name":"Structural Chemistry","issn_l":"1040-0400","issn":["1040-0400","1572-9001"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-3"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Structural Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320337538","display_name":"U.S. Army Corps of Engineers","ror":"https://ror.org/05w4e8v21"},{"id":"https://openalex.org/F4320338258","display_name":"Engineer Research and Development Center","ror":"https://ror.org/027mhn368"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":28,"referenced_works":["https://openalex.org/W55124868","https://openalex.org/W92044961","https://openalex.org/W1965001674","https://openalex.org/W1982335163","https://openalex.org/W1999248820","https://openalex.org/W2029867653","https://openalex.org/W2039559098","https://openalex.org/W2040184980","https://openalex.org/W2044940178","https://openalex.org/W2045310389","https://openalex.org/W2049855817","https://openalex.org/W2054067495","https://openalex.org/W2054730070","https://openalex.org/W2055734274","https://openalex.org/W2064142065","https://openalex.org/W2072398524","https://openalex.org/W2073328513","https://openalex.org/W2076657694","https://openalex.org/W2081471603","https://openalex.org/W2082887700","https://openalex.org/W2091855360","https://openalex.org/W2103155368","https://openalex.org/W2114749594","https://openalex.org/W2150697053","https://openalex.org/W2697178656","https://openalex.org/W4210858769","https://openalex.org/W4252204809","https://openalex.org/W6600302053"],"related_works":["https://openalex.org/W2287246844","https://openalex.org/W1564241077","https://openalex.org/W2064142065","https://openalex.org/W2055734274","https://openalex.org/W4292641240","https://openalex.org/W2109023214","https://openalex.org/W2056726153","https://openalex.org/W2060055210","https://openalex.org/W2127442208","https://openalex.org/W2027931565"],"abstract_inverted_index":null,"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":1}],"updated_date":"2026-10-12T09:40:04.860316","created_date":"2016-06-24T00:00:00"}