{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,25]],"date-time":"2026-08-25T03:47:38Z","timestamp":1787629658689,"version":"build-2736575974"},"reference-count":51,"publisher":"Springer Science and Business Media LLC","issue":"8","license":[{"start":{"date-parts":[[2022,7,29]],"date-time":"2022-07-29T00:00:00Z","timestamp":1659052800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2022,7,29]],"date-time":"2022-07-29T00:00:00Z","timestamp":1659052800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2022,8]]},"DOI":"10.1007\/s00894-022-05240-6","type":"journal-article","created":{"date-parts":[[2022,7,29]],"date-time":"2022-07-29T17:25:52Z","timestamp":1659115552000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":33,"title":["New QSPR model for prediction of corrosion inhibition using conceptual density functional theory"],"prefix":"10.1007","volume":"28","author":[{"given":"Rosa L.","family":"Camacho-Mendoza","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Leticia","family":"Feria","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Luis \u00c1ngel","family":"Z\u00e1rate-Hern\u00e1ndez","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jos\u00e9 G.","family":"Alvarado-Rodr\u00edguez","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Juli\u00e1n","family":"Cruz-Borbolla","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2022,7,29]]},"reference":[{"key":"5240_CR1","unstructured":"Sastri VS (1998) In: John Wiley and Sons (ed) Corrosion inhibitors, principles and applications, missing edn. Wiley, New York"},{"key":"5240_CR2","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2021.117815","volume":"345","author":"M Ouakki","year":"2022","unstructured":"Ouakki M, Galai M, Cherkaoui M (2022) Imidazole derivatives as efficient and potential class of corrosion inhibitors for metals and alloys in aqueous electrolytes: a review. J Mol Liquid 345:117815. https:\/\/doi.org\/10.1016\/j.molliq.2021.117815","journal-title":"J Mol Liquid"},{"key":"5240_CR3","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2020.145928","volume":"514","author":"E Aquino","year":"2020","unstructured":"Aquino E, Camacho RL, Guti\u00e9rrez E, Rodr\u00edguez J, Feria L, Thangarasu P, Cruz J (2020) The influence of iodide in corrosion inhibition by organic compounds on carbon steel: theoretical and experimental studies. Appl Surf Sci 514:145928. https:\/\/doi.org\/10.1016\/j.apsusc.2020.145928","journal-title":"Appl Surf Sci"},{"key":"5240_CR4","doi-asserted-by":"publisher","DOI":"10.1016\/j.surfin.2020.100634","volume":"21","author":"Ch Verma","year":"2020","unstructured":"Verma Ch, Quraishi MA, Ebenso EE (2020) Quinoline and its derivatives as corrosion inhibitors: a review. Surf Interfaces 21:100634. https:\/\/doi.org\/10.1016\/j.surfin.2020.100634","journal-title":"Surf Interfaces"},{"key":"5240_CR5","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2021.130976","volume":"1244","author":"A Tazouti","year":"2021","unstructured":"Tazouti A, Errahmany N, Rbaa M, Galai M, Rouifi Z, Touir R, Zarrouk A, Kaya S, Ebn M, El Ibrahimi B, Erkan S (2021) Effect of hydrocarbon chain length for acid corrosion inhibition of mild steel by three 8-(n-bromo-R-alkoxy)quinoline derivatives: experimental and theoretical investigations. J Mol Struct 1244:130976. https:\/\/doi.org\/10.1016\/j.molstruc.2021.130976","journal-title":"J Mol Struct"},{"issue":"Part 2","key":"5240_CR6","doi-asserted-by":"publisher","first-page":"131750","DOI":"10.1016\/j.molstruc.2021.131750","volume":"1250","author":"NS Abdelshafi","year":"2022","unstructured":"Abdelshafi NS, Ibrahim MA, Badran A, Halim SA (2022) Experimental and theoretical evaluation of a newly synthesized quinoline derivative as corrosion inhibitor for iron in 10 M hydrochloric acid solution. J Mol Struct 1250(Part 2):131750. https:\/\/doi.org\/10.1016\/j.molstruc.2021.131750","journal-title":"J Mol Struct"},{"key":"5240_CR7","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2021.117755","volume":"344","author":"H Assad","year":"2021","unstructured":"Assad H, Kumar A (2021) Understanding functional group effect on corrosion inhibition efficiency of selected organic compounds. J Mol Liquid 344:117755. https:\/\/doi.org\/10.1016\/j.molliq.2021.117755","journal-title":"J Mol Liquid"},{"key":"5240_CR8","doi-asserted-by":"crossref","unstructured":"Camacho RL, Guti\u00e9rrez E, Guzm\u00e1n E, Aquino E, Cruz J, Rodr\u00edguez JA, Alvarado JG, Olvera O, Thangarasu P, Medina J (2015) Density functional theory and electhrochemical studies: structure-efficiency relationship on corrosion inhibition. J Chem Inf Model 55:2391\u20132402 https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jcim.5b00385","DOI":"10.1021\/acs.jcim.5b00385"},{"key":"5240_CR9","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2020.145612","volume":"512","author":"Ch Tian","year":"2020","unstructured":"Tian Ch, \u017duvela P, Wong M (2020) Prediction of corrosion inhibition efficiency of pyridines and quinolines on an iron surface using machine learning-powered quantitative structure-property relationships. Appl Surf Sci 512:145612. https:\/\/doi.org\/10.1016\/j.apsusc.2020.145612","journal-title":"Appl Surf Sci"},{"key":"5240_CR10","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2021.130294","volume":"1236","author":"D Verma","year":"2021","unstructured":"Verma D, Aslam R, Aslam J, Quraishi M, Ebenso E, Verma Ch (2021) Computational modeling: theoretical predictive tools for designing of potential organic corrosion inhibitors. J Mol Struct 1236:130294. https:\/\/doi.org\/10.1016\/j.molstruc.2021.130294","journal-title":"J Mol Struct"},{"key":"5240_CR11","doi-asserted-by":"publisher","unstructured":"Obot IB, Macdonald D, Gasemet ZM (2015) Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: an overview, Corros Sci. https:\/\/doi.org\/10.1016\/j.corsci.2015.01.037","DOI":"10.1016\/j.corsci.2015.01.037"},{"key":"5240_CR12","doi-asserted-by":"publisher","first-page":"64","DOI":"10.1016\/j.molstruc.2015.01.008","volume":"1086","author":"H Behzadi","year":"2015","unstructured":"Behzadi H, Roonasi P, Momeni M, Manzetti S, Esrafili MD, Obot IB, Yousefvand M, Mousavi-Khoshdel SM (2015) A DFT study of pyrazine derivatives and their Fe complexes in corrosion inhibition process. J Mol Struct 1086:64\u201372. https:\/\/doi.org\/10.1016\/j.molstruc.2015.01.008","journal-title":"J Mol Struct"},{"key":"5240_CR13","doi-asserted-by":"publisher","first-page":"1328","DOI":"10.1016\/j.jiec.2014.05.049","volume":"21","author":"IB Obot","year":"2015","unstructured":"Obot IB, Umoren SA, Gasem SZM, Suleiman R, El Ali B (2015) Theoretical prediction and electrochemical evaluation of vinylimidazoline and allylimidazoline as corrosion inhibitors for mild steel in 1 M HCl. J Ind Eng Chem 21:1328\u20131339. https:\/\/doi.org\/10.1016\/j.jiec.2014.05.049","journal-title":"J Ind Eng Chem"},{"key":"5240_CR14","doi-asserted-by":"publisher","first-page":"3","DOI":"10.5006\/1.3290328","volume":"57","author":"I Lukovits","year":"2001","unstructured":"Lukovits I, K\u00e1lm\u00e1n E, Zucchi F (2001) Corrosion inhibitors correlation between electronic structure an efficiency. Corrosion 57:3\u20138. https:\/\/doi.org\/10.5006\/1.3290328","journal-title":"Corrosion"},{"key":"5240_CR15","doi-asserted-by":"publisher","unstructured":"Bentiss F, Lagrenee M, Traisnel M, Hornez JC (1999) The corrosion inhibition of mild steel in acidic media by a new triazole derivative. Corros Sci 41789\u2013803. https:\/\/doi.org\/10.1016\/S0010-938X(98)00153-X","DOI":"10.1016\/S0010-938X(98)00153-X"},{"key":"5240_CR16","doi-asserted-by":"publisher","first-page":"111","DOI":"10.1016\/j.jelechem.2003.11.018","volume":"556","author":"J Cruz","year":"2008","unstructured":"Cruz J, Mart\u00ednez R, Genesca J, Garc\u00eda-Ochoa E (2008) Experimental and theoretical study of 1-(2-ethylamino)-2-methylimidazoline as an inhibitor of carbon steel corrosi\u00f3n in acid media. J Electroanal Chem 556:111\u2013121. https:\/\/doi.org\/10.1016\/j.jelechem.2003.11.018","journal-title":"J Electroanal Chem"},{"key":"5240_CR17","doi-asserted-by":"publisher","first-page":"614","DOI":"10.1016\/j.corsci.2007.11.012","volume":"50","author":"J Morales","year":"2008","unstructured":"Morales J, Pandiyan T, Cruz J, Garc\u00eda E (2008) DFT and electrochemical studies of tris(benzimidazole-2-ylmethyl)amine as an efficient corrosion inhibitor for carbon steel surface. Corros Sci 50:614\u2013624. https:\/\/doi.org\/10.1016\/j.corsci.2007.11.012","journal-title":"Corros Sci"},{"key":"5240_CR18","doi-asserted-by":"publisher","first-page":"142","DOI":"10.1016\/j.cplett.2009.12.016","volume":"485","author":"RL Camacho","year":"2010","unstructured":"Camacho RL, Montiel E, Jayanthi N, Pandiyan T, Cruz J (2010) DFT studies of a-diimines adsorption over Fen surface (n = 1, 4, 9 and 14) as a model for metal surface coating. Chem Phys Lett 485:142\u2013151. https:\/\/doi.org\/10.1016\/j.cplett.2009.12.016","journal-title":"Chem Phys Lett"},{"key":"5240_CR19","doi-asserted-by":"publisher","first-page":"507","DOI":"10.1002\/cplu.201200038","volume":"77","author":"WM Berhanu","year":"2012","unstructured":"Berhanu WM, Pillai GG, Oliferenko AA, Katritzky AR (2012) Quantitative structure\u2013activity\/property relationships: the ubiquitous links between cause and effect. Chem Plus Chem 77:507\u2013517. https:\/\/doi.org\/10.1002\/cplu.201200038","journal-title":"Chem Plus Chem"},{"key":"5240_CR20","doi-asserted-by":"crossref","unstructured":"Selwood DL, Livingstone DJ, Comley JCW, O\u2019Dowd AB, Hudson T, Jackson P, Jandu KS, Rose VS, Stables JN (1990) Structure-activity relationships of antifilarial antimycin analogues: a multivariate pattern recognition study. J Med Chem 33:136\u2013142. https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jm00163a023","DOI":"10.1021\/jm00163a023"},{"key":"5240_CR21","doi-asserted-by":"publisher","first-page":"1009","DOI":"10.1080\/1062936X.2013.821422","volume":"24","author":"A Nandy","year":"2013","unstructured":"Nandy A, Kar S, Roy K (2013) Development and validation of regression-based QSAR models for quantification of contributions of molecular fragments to skin sensitization potency of diverse organic chemicals, SAR and QSAR. Environ Res 24:1009\u20131023. https:\/\/doi.org\/10.1080\/1062936X.2013.821422","journal-title":"Environ Res"},{"key":"5240_CR22","doi-asserted-by":"crossref","unstructured":"Cox R, Green DVS, Luscombe CN, Malcolm N, Pickett SD (2013) QSAR workbench: automating QSAR modeling to drive compound design. J Comput Aided Mol Des 27:321\u2013336. https:\/\/link.springer.com\/article\/10.1007\/s10822-013-9648-4","DOI":"10.1007\/s10822-013-9648-4"},{"key":"5240_CR23","doi-asserted-by":"publisher","first-page":"27","DOI":"10.1016\/j.chemolab.2010.10.007","volume":"105","author":"PR Duchowicz","year":"2011","unstructured":"Duchowicz PR, Mir\u00edfico M, Rozas MF, Caram MJA, Fern\u00e1ndez FM, Castro EA (2011) Quantitative structure\u2013spectral property relationships for functional groups of novel 1,2,5-thiadiazole compounds. Chemom Intell Lab Syst 105:27\u201337. https:\/\/doi.org\/10.1016\/j.chemolab.2010.10.007","journal-title":"Chemom Intell Lab Syst"},{"key":"5240_CR24","doi-asserted-by":"publisher","first-page":"173","DOI":"10.1016\/j.theochem.2005.02.091","volume":"732","author":"SG Zhang","year":"2005","unstructured":"Zhang SG, Lei W, Xia MZ, Wang FY (2005) QSAR study on N-containing corrosion inhibitors: Quantum chemical approach assisted by topological index. J Molec Struct Theochem 732:173\u2013182. https:\/\/doi.org\/10.1016\/j.theochem.2005.02.091","journal-title":"J Molec Struct Theochem"},{"issue":"1","key":"5240_CR25","doi-asserted-by":"publisher","first-page":"163","DOI":"10.1016\/j.jksus.2018.04.004","volume":"32","author":"B El Ibrahimi","year":"2020","unstructured":"El Ibrahimi B, Jmiai A, El Mouaden K, Oukhrib R, Soumoue A, El Issami S, Bazzi L (2020) Theoretical evaluation of some \u03b1-amino acids for corrosion inhibition of copper in acidic medium: DFT calculations, Monte Carlo simulations and QSPR studies. J King Saud Univ Sci 32(1):163\u2013171. https:\/\/doi.org\/10.1016\/j.jksus.2018.04.004","journal-title":"J King Saud Univ Sci"},{"key":"5240_CR26","doi-asserted-by":"publisher","first-page":"1025","DOI":"10.1016\/j.corsci.2010.11.037","volume":"53","author":"H El Sayed","year":"2011","unstructured":"El Sayed H, El A, Samir A (2011) QSAR of lauric hydrazide and its salts as corrosion inhibitors by using the quantum chemical and topological descriptors. Corros Sci 53:1025\u20131034. https:\/\/doi.org\/10.1016\/j.corsci.2010.11.037","journal-title":"Corros Sci"},{"key":"5240_CR27","doi-asserted-by":"publisher","first-page":"3457","DOI":"10.1016\/j.corsci.2011.01.035","volume":"53","author":"KF Khaled","year":"2011","unstructured":"Khaled KF (2011) Modeling corrosion inhibition of iron in acid medium by genetic function approximation method: a QSAR model. Corros Sci 53:3457\u20133465. https:\/\/doi.org\/10.1016\/j.corsci.2011.01.035","journal-title":"Corros Sci"},{"key":"5240_CR28","doi-asserted-by":"publisher","first-page":"199","DOI":"10.1016\/j.aca.2003.12.010","volume":"515","author":"R Todeschini","year":"2004","unstructured":"Todeschini R, Consonni V, Mauri A, Pavan M (2004) Detecting \u201cbad\u201d regresion models: multicriteria fitness functions in regression analysis. Anal Chim Acta 515:199\u2013208. https:\/\/doi.org\/10.1016\/j.aca.2003.12.010","journal-title":"Anal Chim Acta"},{"key":"5240_CR29","doi-asserted-by":"publisher","first-page":"1669","DOI":"10.1021\/ci900115y","volume":"49","author":"V Consonni","year":"2009","unstructured":"Consonni V, Ballabio D, Todeschini R (2009) Comments on the definition of the Q2 parameter for QSAR validation. J Chem Inf Model 49:1669\u20131678. https:\/\/doi.org\/10.1021\/ci900115y","journal-title":"J Chem Inf Model"},{"key":"5240_CR30","doi-asserted-by":"publisher","first-page":"194","DOI":"10.1002\/cem.1290","volume":"24","author":"V Consonni","year":"2010","unstructured":"Consonni V, Ballabio D, Todeschini R (2010) Evaluation of model predictive ability by external validation techniques. J Chemometrics 24:194\u2013201. https:\/\/doi.org\/10.1002\/cem.1290","journal-title":"J Chemometrics"},{"key":"5240_CR31","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"JP Perdew","year":"1996","unstructured":"Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865\u20133868. https:\/\/doi.org\/10.1103\/PhysRevLett.77.3865","journal-title":"Phys Rev Lett"},{"key":"5240_CR32","doi-asserted-by":"publisher","first-page":"1396","DOI":"10.1103\/PhysRevLett.78.1396","volume":"78","author":"JP Perdew","year":"1997","unstructured":"Perdew JP, Burke K, Ernzerhof M (1997) Generalized gradient approximation made simple. Phys Rev Lett 78:1396. https:\/\/doi.org\/10.1103\/PhysRevLett.78.1396","journal-title":"Phys Rev Lett"},{"key":"5240_CR33","volume-title":"Gaussian 09, Revision D0.1","author":"MJ Frisch","year":"2010","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas \u00d6, Foresman JB, Ortiz JV, Cioslowski J, Fox D (2010) Gaussian 09, Revision D0.1. Gaussian, Inc., Wallingford, CT"},{"key":"5240_CR34","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1007\/s11224-013-0254-9","volume":"25","author":"RL Camacho","year":"2013","unstructured":"Camacho RL, Aquino E, Cruz J, Alvarado JG, Olvera O, Jayanthi N, Pandiyan T (2013) DFT analysis: Fe4 cluster and Fe(110) surface interaction studies with pyrrole, furan, thiophene, and selenophene molecules. Struct Chem 25:115\u2013126","journal-title":"Struct Chem"},{"key":"5240_CR35","doi-asserted-by":"crossref","unstructured":"Stanger A (2006) Nucleus independent chemical shifts (NICS): distance dependence and revised criteria for aromaticity and antiaromaticity. J Org Chem 71:883\u2013893. https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jo051746o","DOI":"10.1021\/jo051746o"},{"key":"5240_CR36","doi-asserted-by":"crossref","unstructured":"Fallah H, Wannere ChS (2006) Which NICS aromaticity index for planar p rings is best? Org Lett 8:863\u2013866. https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/ol0529546","DOI":"10.1021\/ol0529546"},{"key":"5240_CR37","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"T Lu","year":"2012","unstructured":"Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580\u2013592. https:\/\/doi.org\/10.1002\/jcc.22885","journal-title":"J Comput Chem"},{"key":"5240_CR38","doi-asserted-by":"publisher","first-page":"2121","DOI":"10.1002\/jcc.23361","volume":"34","author":"P Gramatica","year":"2013","unstructured":"Gramatica P et al (2013) QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. J Comput Chem 34:2121\u20132132","journal-title":"J Comput Chem"},{"key":"5240_CR39","first-page":"1","volume":"5","author":"P Gramatica","year":"2020","unstructured":"Gramatica P (2020) Principles of QSAR modeling: comments and suggestions from personal experience. Int J Quant Struct Property Relat 5:1\u201337","journal-title":"Int J Quant Struct Property Relat"},{"key":"5240_CR40","volume-title":"Ostlund NS Modern quantum chemistry: introduction to advanced electronic structure theory","author":"A Szabo","year":"1989","unstructured":"Szabo A (1989) Ostlund NS Modern quantum chemistry: introduction to advanced electronic structure theory. Dover Books on Chemistry\/Dover Publications, Mineola, NY"},{"key":"5240_CR41","doi-asserted-by":"publisher","first-page":"3801","DOI":"10.1063\/1.436185","volume":"68","author":"RG Parr","year":"1978","unstructured":"Parr RG, Donnelly RA, Levy M, Palke WE (1978) Electronegativity-the density functional viewpoint. J Chem Phys 68:3801\u20133807. https:\/\/doi.org\/10.1063\/1.436185","journal-title":"J Chem Phys"},{"key":"5240_CR42","doi-asserted-by":"crossref","unstructured":"Pearson RG (1988) Absolute electronegativity and hardness: application to inorganic chemistry. Inorg Chem 27:734\u2013740 https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/ic00277a030","DOI":"10.1021\/ic00277a030"},{"key":"5240_CR43","doi-asserted-by":"publisher","first-page":"1989","DOI":"10.1002\/qua.560560404","volume":"98","author":"RG Pearson","year":"1994","unstructured":"Pearson RG (1994) Principle of maximum physical hardness. J Phys Chem 98:1989\u20131992. https:\/\/doi.org\/10.1002\/qua.560560404","journal-title":"J Phys Chem"},{"key":"5240_CR44","doi-asserted-by":"publisher","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","volume":"50","author":"PE Bl\u00f6chl","year":"1994","unstructured":"Bl\u00f6chl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953. https:\/\/doi.org\/10.1103\/PhysRevB.50.17953","journal-title":"Phys Rev B"},{"key":"5240_CR45","doi-asserted-by":"publisher","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","volume":"59","author":"G Kresse","year":"1999","unstructured":"Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:1758. https:\/\/doi.org\/10.1103\/PhysRevB.59.1758","journal-title":"Phys Rev B"},{"key":"5240_CR46","doi-asserted-by":"publisher","first-page":"558","DOI":"10.1103\/physrevb.47.558","volume":"47","author":"G Kresse","year":"1993","unstructured":"Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47:558. https:\/\/doi.org\/10.1103\/physrevb.47.558","journal-title":"Phys Rev B"},{"key":"5240_CR47","doi-asserted-by":"publisher","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","volume":"54","author":"G Kresse","year":"1996","unstructured":"Kresse G, Furthm\u00fcller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169. https:\/\/doi.org\/10.1103\/PhysRevB.54.11169","journal-title":"Phys Rev B"},{"key":"5240_CR48","doi-asserted-by":"publisher","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","volume":"13","author":"HJ Monkhorst","year":"1976","unstructured":"Monkhorst HJ, James D (1976) Pack special points for Brillouin-zone integrations. Phys Rev B 13:5188. https:\/\/doi.org\/10.1103\/PhysRevB.13.5188","journal-title":"Phys Rev B"},{"key":"5240_CR49","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2020.145928","volume":"514","author":"E Aquino Torres","year":"2020","unstructured":"Aquino Torres E et al (2020) The influence of iodide in corrosion inhibition by organic compounds on carbon steel: theoretical and experimental studies. Appl Surf Sci 514:145928. https:\/\/doi.org\/10.1016\/j.apsusc.2020.145928","journal-title":"Appl Surf Sci"},{"key":"5240_CR50","doi-asserted-by":"publisher","first-page":"343","DOI":"10.1016\/0010-938X(93)90011-5","volume":"34","author":"SN Raicheva","year":"1993","unstructured":"Raicheva SN, Aleksiev BV, Sokolova EI (1993) The effect of the chemical structure of some nitrogen and sulphur containing organic compounds on their corrosion inhibiting action. Corros Sci 34:343\u2013350. https:\/\/doi.org\/10.1016\/0010-938X(93)90011-5","journal-title":"Corros Sci"},{"key":"5240_CR51","doi-asserted-by":"publisher","first-page":"269","DOI":"10.1016\/S1093-3263(01)00123-1","volume":"20","author":"A Golbraikh","year":"2002","unstructured":"Golbraikh A, Tropsha A (2002) Beware of q2! J Mol Graphics Modell 20:269\u2013276. https:\/\/doi.org\/10.1016\/S1093-3263(01)00123-1","journal-title":"J Mol Graphics Modell"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-022-05240-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-022-05240-6\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-022-05240-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,8,10]],"date-time":"2022-08-10T04:18:24Z","timestamp":1660105104000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-022-05240-6"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,7,29]]},"references-count":51,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2022,8]]}},"alternative-id":["5240"],"URL":"https:\/\/doi.org\/10.1007\/s00894-022-05240-6","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,7,29]]},"assertion":[{"value":"16 March 2022","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"14 July 2022","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"29 July 2022","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"We did not perform any experiments when preparing this article, so neither ethics review nor informed consent was necessary.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethics approval"}},{"value":"Not applicable.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent to participate"}},{"value":"Not applicable.","order":4,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent for publication"}},{"value":"The authors declare no competing interests.","order":5,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"238"}}