{"id":"https://openalex.org/W2090434591","doi":"https://doi.org/10.1002/(sici)1096-987x(19980715)19:9<989::aid-jcc1>3.0.co;2-f","title":"Protonation of thymine, cytosine, adenine, and guanine DNA nucleic acid bases: Theoretical investigation into the framework of density functional theory","display_name":"Protonation of thymine, cytosine, adenine, and guanine DNA nucleic acid bases: Theoretical investigation into the framework of density functional theory","publication_year":1998,"publication_date":"1998-07-15","ids":{"openalex":"https://openalex.org/W2090434591","doi":"https://doi.org/10.1002/(sici)1096-987x(19980715)19:9<989::aid-jcc1>3.0.co;2-f","mag":"2090434591"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19980715)19:9<989::aid-jcc1>3.0.co;2-f","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19980715)19:9<989::aid-jcc1>3.0.co;2-f","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"],"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/A5030230442","display_name":"Nino Russo","orcid":"https://orcid.org/0000-0003-3826-3386"},"institutions":[{"id":"https://openalex.org/I45204951","display_name":"University of Calabria","ror":"https://ror.org/02rc97e94","country_code":"IT","type":"education","lineage":["https://openalex.org/I45204951"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Nino Russo","raw_affiliation_strings":["Dipartimento di Chimica, Universita\u0301 della Calabria, I-87030 Arcavacata di Rende (CS), Italy","Dipartimento di Chimica, Universita' della Calabria, I-87030 Arcavacata di Rende (CS), Italy"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica, Universita\u0301 della Calabria, I-87030 Arcavacata di Rende (CS), Italy","institution_ids":["https://openalex.org/I45204951"]},{"raw_affiliation_string":"Dipartimento di Chimica, Universita' della Calabria, I-87030 Arcavacata di Rende (CS), Italy","institution_ids":["https://openalex.org/I45204951"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043607479","display_name":"Marirosa Toscano","orcid":null},"institutions":[{"id":"https://openalex.org/I45204951","display_name":"University of Calabria","ror":"https://ror.org/02rc97e94","country_code":"IT","type":"education","lineage":["https://openalex.org/I45204951"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Marirosa Toscano","raw_affiliation_strings":["Dipartimento di Chimica, Universita\u0301 della Calabria, I-87030 Arcavacata di Rende (CS), Italy","Dipartimento di Chimica, Universita' della Calabria, I-87030 Arcavacata di Rende (CS), Italy"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica, Universita\u0301 della Calabria, I-87030 Arcavacata di Rende (CS), Italy","institution_ids":["https://openalex.org/I45204951"]},{"raw_affiliation_string":"Dipartimento di Chimica, Universita' della Calabria, I-87030 Arcavacata di Rende (CS), Italy","institution_ids":["https://openalex.org/I45204951"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5105777148","display_name":"Andr\ufffd Grand","orcid":null},"institutions":[{"id":"https://openalex.org/I3020098449","display_name":"CEA Grenoble","ror":"https://ror.org/02mg6n827","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3020098449"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Andr\ufffd Grand","raw_affiliation_strings":["De\u0301partement de Recherche Fondamentale sur la Matie\u0300re Condense\u0301e, Service de Chimie Inorganique et Biologique, Grenoble, France","D\u00e9partement de Recherche Fondamentale sur la Mati\u00e8re Condens\u00e9e, Service de Chimie Inorganique et Biologique, Grenoble, France"],"affiliations":[{"raw_affiliation_string":"De\u0301partement de Recherche Fondamentale sur la Matie\u0300re Condense\u0301e, Service de Chimie Inorganique et Biologique, Grenoble, France","institution_ids":["https://openalex.org/I3020098449"]},{"raw_affiliation_string":"D\u00e9partement de Recherche Fondamentale sur la Mati\u00e8re Condens\u00e9e, Service de Chimie Inorganique et Biologique, Grenoble, France","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048792041","display_name":"Franck Jolibois","orcid":"https://orcid.org/0000-0002-2174-4039"},"institutions":[{"id":"https://openalex.org/I3020098449","display_name":"CEA Grenoble","ror":"https://ror.org/02mg6n827","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I3020098449"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Franck Jolibois","raw_affiliation_strings":["De\u0301partement de Recherche Fondamentale sur la Matie\u0300re Condense\u0301e, Service de Chimie Inorganique et Biologique, Grenoble, France","D\u00e9partement de Recherche Fondamentale sur la Mati\u00e8re Condens\u00e9e, Service de Chimie Inorganique et Biologique, Grenoble, France"],"affiliations":[{"raw_affiliation_string":"De\u0301partement de Recherche Fondamentale sur la Matie\u0300re Condense\u0301e, Service de Chimie Inorganique et Biologique, Grenoble, France","institution_ids":["https://openalex.org/I3020098449"]},{"raw_affiliation_string":"D\u00e9partement de Recherche Fondamentale sur la Mati\u00e8re Condens\u00e9e, Service de Chimie Inorganique et Biologique, Grenoble, France","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5043607479"],"corresponding_institution_ids":["https://openalex.org/I45204951"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.272,"has_fulltext":false,"cited_by_count":133,"citation_normalized_percentile":{"value":0.88863532,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"19","issue":"9","first_page":"989","last_page":"1000"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9926999807357788,"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":"Chemical Reaction Mechanisms","score":0.9896000027656555,"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/thymine","display_name":"Thymine","score":0.8682948350906372},{"id":"https://openalex.org/keywords/tautomer","display_name":"Tautomer","score":0.8450076580047607},{"id":"https://openalex.org/keywords/protonation","display_name":"Protonation","score":0.8267171382904053},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.809227705001831},{"id":"https://openalex.org/keywords/guanine","display_name":"Guanine","score":0.8070757389068604},{"id":"https://openalex.org/keywords/cytosine","display_name":"Cytosine","score":0.7949350476264954},{"id":"https://openalex.org/keywords/proton","display_name":"Proton","score":0.6547544002532959},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5690878629684448},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5416927337646484},{"id":"https://openalex.org/keywords/nucleic-acid","display_name":"Nucleic acid","score":0.5405773520469666},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.48093196749687195},{"id":"https://openalex.org/keywords/nucleobase","display_name":"Nucleobase","score":0.4790183901786804},{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.46676111221313477},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.4347483515739441},{"id":"https://openalex.org/keywords/dna","display_name":"DNA","score":0.43211910128593445},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.34578627347946167},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3309180736541748},{"id":"https://openalex.org/keywords/nucleotide","display_name":"Nucleotide","score":0.2908663749694824},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.25626450777053833},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.15715783834457397},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.08172944188117981},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.06295186281204224},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.05606311559677124}],"concepts":[{"id":"https://openalex.org/C2776858809","wikidata":"https://www.wikidata.org/wiki/Q171973","display_name":"Thymine","level":3,"score":0.8682948350906372},{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.8450076580047607},{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.8267171382904053},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.809227705001831},{"id":"https://openalex.org/C2778301229","wikidata":"https://www.wikidata.org/wiki/Q169313","display_name":"Guanine","level":4,"score":0.8070757389068604},{"id":"https://openalex.org/C2776023528","wikidata":"https://www.wikidata.org/wiki/Q178425","display_name":"Cytosine","level":3,"score":0.7949350476264954},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.6547544002532959},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5690878629684448},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5416927337646484},{"id":"https://openalex.org/C24107716","wikidata":"https://www.wikidata.org/wiki/Q123619","display_name":"Nucleic acid","level":2,"score":0.5405773520469666},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.48093196749687195},{"id":"https://openalex.org/C61234307","wikidata":"https://www.wikidata.org/wiki/Q422960","display_name":"Nucleobase","level":3,"score":0.4790183901786804},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.46676111221313477},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.4347483515739441},{"id":"https://openalex.org/C552990157","wikidata":"https://www.wikidata.org/wiki/Q7430","display_name":"DNA","level":2,"score":0.43211910128593445},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.34578627347946167},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3309180736541748},{"id":"https://openalex.org/C512185932","wikidata":"https://www.wikidata.org/wiki/Q28745","display_name":"Nucleotide","level":3,"score":0.2908663749694824},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.25626450777053833},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.15715783834457397},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08172944188117981},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.06295186281204224},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.05606311559677124},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19980715)19:9<989::aid-jcc1>3.0.co;2-f","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19980715)19:9<989::aid-jcc1>3.0.co;2-f","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"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W70035950","https://openalex.org/W280694366","https://openalex.org/W1548240020","https://openalex.org/W1550339162","https://openalex.org/W1584476217","https://openalex.org/W1620284542","https://openalex.org/W1964080706","https://openalex.org/W1965977837","https://openalex.org/W1985305274","https://openalex.org/W1989452109","https://openalex.org/W1998862337","https://openalex.org/W2002595880","https://openalex.org/W2009120757","https://openalex.org/W2012452081","https://openalex.org/W2012982996","https://openalex.org/W2027261483","https://openalex.org/W2030687437","https://openalex.org/W2038533471","https://openalex.org/W2039035988","https://openalex.org/W2044332137","https://openalex.org/W2049583706","https://openalex.org/W2057283859","https://openalex.org/W2057739752","https://openalex.org/W2058583179","https://openalex.org/W2059230772","https://openalex.org/W2064354474","https://openalex.org/W2086957099","https://openalex.org/W2090295584","https://openalex.org/W2090470824","https://openalex.org/W2092445747","https://openalex.org/W2137825587","https://openalex.org/W2139544554","https://openalex.org/W2233449847","https://openalex.org/W2314677429","https://openalex.org/W2411833453","https://openalex.org/W2949203728","https://openalex.org/W2951292357","https://openalex.org/W3198167246","https://openalex.org/W4229779241","https://openalex.org/W4253400081"],"related_works":["https://openalex.org/W2061743526","https://openalex.org/W3033490096","https://openalex.org/W2950031737","https://openalex.org/W4230548433","https://openalex.org/W2102853885","https://openalex.org/W1991511186","https://openalex.org/W3208573412","https://openalex.org/W2021354357","https://openalex.org/W2599048916","https://openalex.org/W2018307725"],"abstract_inverted_index":{"Gradient-corrected":[0],"density":[1],"functional":[2],"computations":[3],"with":[4,103],"triple-zeta-type":[5],"basis":[6],"sets":[7],"were":[8,48,65,80,99],"performed":[9],"to":[10,50],"determine":[11],"the":[12,17,23,28,52,59,62,77],"preferred":[13],"protonation":[14,78],"site":[15],"and":[16,37,44,58,74,95],"absolute":[18],"gas-phase":[19],"proton":[20,85],"affinities":[21,86],"of":[22,27,61,88],"most":[24],"stable":[25],"tautomer":[26],"DNA":[29],"bases":[30],"thymine":[31],"(T),":[32,90],"cytosine":[33],"(C),":[34,92],"adenine":[35],"(A),":[36,94],"guanine":[38],"(G).":[39],"Charge":[40],"distribution,":[41],"bond":[42,72],"orders,":[43],"molecular":[45],"electrostatic":[46],"potentials":[47],"considered":[49],"rationalize":[51],"obtained":[53,100],"results.":[54,105],"The":[55],"vibrational":[56],"frequencies":[57],"contribution":[60],"zero-point":[63],"energies":[64],"also":[66],"computed.":[67],"Significant":[68],"geometrical":[69],"changes":[70],"in":[71,101],"lengths":[73],"angles":[75],"near":[76],"sites":[79],"found.":[81],"At":[82],"298":[83],"K,":[84],"values":[87],"208.8":[89],"229.1":[91],"225.8":[93],"230.3":[96],"(G)":[97],"kcal/mol":[98],"agreement":[102],"experimental":[104],"\u00a9":[106],"1998":[107,118],"John":[108],"Wiley":[109],"&":[110],"Sons,":[111],"Inc.":[112],"J":[113],"Comput":[114],"Chem":[115],"19:":[116],"989\u20131000,":[117]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":6},{"year":2012,"cited_by_count":5}],"updated_date":"2026-03-07T16:01:11.037858","created_date":"2025-10-10T00:00:00"}