Yayın:
The Quantum Chemical Calculations of Serine, Therionine and Glutamine

Basit Görünüm
dc.contributor.authorBasaran, Murat A.
dc.contributor.authorKandemirli, Fatma
dc.contributor.authorSaraçoğlu, Murat
dc.contributor.authorVurdu, Can Dogan
dc.contributor.authorAmin, Mohammed A.
dc.date.accessioned2026-01-02T23:11:12Z
dc.date.issued2014-07-01
dc.description.abstract<p>An examination of quantum chemical and corrosion inhibition studies for three serine (Ser), therionine (Thr) and glutamine (Glu) which had been tested as corrosion safe inhibitors for cold rolled steel (CRS) in 1.0 M HCl solutions at different temperatures (283-333 K) were made to see if any clear links exist between them. The Genetic Function Approximation Method has been used for QSAR study. The correlation between inhibition efficiency and descriptor variables obtained from the quantum chemical calculation using B3LYP/6-311G(d,p), B3LYP/6-311++G(2d,2p), MP2/6-311G(d,p), <em>and </em>CBS-APNO methods.</p>
dc.description.abstractAn examination of quantum chemical and corrosion inhibition studies for three serine (Ser), therionine (Thr) and glutamine (Glu) which had been tested as corrosion safe inhibitors for cold rolled steel (CRS) in 1.0 M HCl solutions at different temperatures (283-333 K) were made to see if any clear links exist between them. The Genetic Function Approximation Method has been used for QSAR study. The correlation between inhibition efficiency and descriptor variables obtained from the quantum chemical calculation using B3LYP/6-311G(d,p), B3LYP/6-311++G(2d,2p), MP2/6311G(d,p), and CBS-APNO methods.
dc.description.urihttps://doi.org/10.1016/s1452-3981(23)08053-7
dc.description.urihttps://avesis.erciyes.edu.tr/publication/details/c9d22d50-1834-417f-aa58-29bd844666a1/oai
dc.identifier.doi10.1016/s1452-3981(23)08053-7
dc.identifier.endpage3827
dc.identifier.issn1452-3981
dc.identifier.openairedoi_dedup___::765667cc9b7ae63152f3f1b1617d936e
dc.identifier.startpage3819
dc.identifier.urihttps://hdl.handle.net/20.500.12597/35844
dc.identifier.volume9
dc.language.isoeng
dc.publisherElsevier BV
dc.relation.ispartofInternational Journal of Electrochemical Science
dc.rightsOPEN
dc.titleThe Quantum Chemical Calculations of Serine, Therionine and Glutamine
dc.typeArticle
dspace.entity.typePublication
local.api.response{"authors":[{"fullName":"Basaran, Murat A.","name":"Murat A.","surname":"Basaran","rank":1,"pid":null},{"fullName":"Kandemirli, Fatma","name":"Fatma","surname":"Kandemirli","rank":2,"pid":null},{"fullName":"Saraçoğlu, Murat","name":"Murat","surname":"Saraçoğlu","rank":3,"pid":null},{"fullName":"Vurdu, Can Dogan","name":"Can Dogan","surname":"Vurdu","rank":4,"pid":null},{"fullName":"Amin, Mohammed A.","name":"Mohammed A.","surname":"Amin","rank":5,"pid":null}],"openAccessColor":"gold","publiclyFunded":false,"type":"publication","language":{"code":"eng","label":"English"},"countries":null,"subjects":null,"mainTitle":"The Quantum Chemical Calculations of Serine, Therionine and Glutamine","subTitle":null,"descriptions":["<p>An examination of quantum chemical and corrosion inhibition studies for three serine (Ser), therionine (Thr) and glutamine (Glu) which had been tested as corrosion safe inhibitors for cold rolled steel (CRS) in 1.0 M HCl solutions at different temperatures (283-333 K) were made to see if any clear links exist between them. The Genetic Function Approximation Method has been used for QSAR study. The correlation between inhibition efficiency and descriptor variables obtained from the quantum chemical calculation using B3LYP/6-311G(d,p), B3LYP/6-311++G(2d,2p), MP2/6-311G(d,p), <em>and </em>CBS-APNO methods.</p>","An examination of quantum chemical and corrosion inhibition studies for three serine (Ser), therionine (Thr) and glutamine (Glu) which had been tested as corrosion safe inhibitors for cold rolled steel (CRS) in 1.0 M HCl solutions at different temperatures (283-333 K) were made to see if any clear links exist between them. The Genetic Function Approximation Method has been used for QSAR study. The correlation between inhibition efficiency and descriptor variables obtained from the quantum chemical calculation using B3LYP/6-311G(d,p), B3LYP/6-311++G(2d,2p), MP2/6311G(d,p), and CBS-APNO methods."],"publicationDate":"2014-07-01","publisher":"Elsevier BV","embargoEndDate":null,"sources":["Crossref"],"formats":null,"contributors":null,"coverages":null,"bestAccessRight":{"code":"c_abf2","label":"OPEN","scheme":"http://vocabularies.coar-repositories.org/documentation/access_rights/"},"container":{"name":"International Journal of Electrochemical Science","issnPrinted":"1452-3981","issnOnline":null,"issnLinking":null,"ep":"3827","iss":null,"sp":"3819","vol":"9","edition":null,"conferencePlace":null,"conferenceDate":null},"documentationUrls":null,"codeRepositoryUrl":null,"programmingLanguage":null,"contactPeople":null,"contactGroups":null,"tools":null,"size":null,"version":null,"geoLocations":null,"id":"doi_dedup___::765667cc9b7ae63152f3f1b1617d936e","originalIds":["S1452398123080537","10.1016/s1452-3981(23)08053-7","50|doiboost____|765667cc9b7ae63152f3f1b1617d936e","c9d22d50-1834-417f-aa58-29bd844666a1","50|od______9447::59f5f7dc09b9e6822dbd6925d098e654"],"pids":[{"scheme":"doi","value":"10.1016/s1452-3981(23)08053-7"}],"dateOfCollection":null,"lastUpdateTimeStamp":null,"indicators":{"citationImpact":{"citationCount":8,"influence":2.7328162e-9,"popularity":5.061605e-9,"impulse":1,"citationClass":"C5","influenceClass":"C5","impulseClass":"C5","popularityClass":"C4"}},"instances":[{"pids":[{"scheme":"doi","value":"10.1016/s1452-3981(23)08053-7"}],"license":"CC BY NC ND","type":"Article","urls":["https://doi.org/10.1016/s1452-3981(23)08053-7"],"publicationDate":"2014-07-01","refereed":"peerReviewed"},{"type":"Article","urls":["https://avesis.erciyes.edu.tr/publication/details/c9d22d50-1834-417f-aa58-29bd844666a1/oai"],"publicationDate":"2014-07-01","refereed":"nonPeerReviewed"}],"isGreen":false,"isInDiamondJournal":false}
local.import.sourceOpenAire

Dosyalar

Koleksiyonlar

Publications