Publications

Here is a list of publications that resulted from the COIN DESC project.

2021

1. A. Kokalj, M. Lozinšek, B. Kapuna, P. Taheri, S. Neupanec, P. Losada-Pérez, C. Xie, S. Stavber, D. Crespo, F.U. Renner, A. Mol, I. Milošev, Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist?, Corrosion Science, 179 (2021) 108856. [PDF]
2. A. Kokalj, C. Xie, I. Milošev, D. Crespo, How relevant are molecular electronic parameters for predicting corrosion inhibition efficiency: imidazoles as corrosion inhibitors of Cu/Zr materials in NaCl solution, Corrosion Science, 193 (2021) 109900. [PDF]
3. A. Kokalj, Molecular modeling of organic corrosion inhibitors: calculations, pitfalls, and conceptualization of molecule–surface bonding, Corrosion Science, 193 (2021) 109650. [PDF]
4. D.K. Kozlica, A. Kokalj, I. Milošev, Synergistic effect of 2-mercaptobenzimidazole and octylphosphonic acid as corrosion inhibitors for copper and aluminium – An electrochemical, XPS, FTIR and DFT study, Corrosion Science, 182 (2021) 109082. [PDF]
5. A. Kokalj, On the alleged importance of the molecular electron-donating ability and the HOMO–LUMO gap in corrosion inhibition studies, Corrosion Science, 180 (2021) 109016. [PDF]
6. C. Xie., I. Milošev, F.U.Renner, A. Kokalj, P. Bruna, D. Crespo, Corrosion resistance of crystalline and amorphous CuZr alloys in NaCl aqueous environment and effect of corrosion inhibitors, Journal of Alloys and Compounds, 879 (2021) 160464. [PDF]
7. S. Neupane, P. Losada-Pérez, U. Tiringer, P. Taheri, D. Desta, C. Xie, D. Crespo, A. Mol, I. Milošev, A. Kokalj, F. U. Renner, Study Of Mercaptobenzimidazoles As Inhibitors For Copper Corrosion: Down to the Molecular Scale, Journal of The Electrochemical Society, 168 (2021) 051504. [PDF]
8. S. Neupane, N.A. Rivas, P. Losada-Pérez, J. D’Haen, H. Noei, T.F. Keller, A. Stierle, M. Rudolph, A. Terfort, O. Bertran, D. Crespo, A. Kokalj, F.U. Renner, A model study on controlling dealloying corrosion attack by lateral modification of surfactant inhibitors, npj Materials Degradation, 5 (2021) 29. [PDF]

2020

9. P. Taheri, I. Milošev, M. Meeusen, B. Kapun, P. White., A. Kokalj, A. Mol. On the importance of time-resolved electrochemical evaluation in corrosion inhibitor-screening studies, npj Materials Degradation, 4 (2020) 12. [PDF]

2019

10. A. Kokalj, D. Gustinčič, M. Poberžnik, M. Lozinšek, New insights into adsorption bonding of imidazole: a viable C2–H bond cleavage on copper surfaces, Applied Surface Science, 479 (2019) 463−468. [PDF]

2018

11. A. Kokalj, D. Gustinčič, DFT Study of Azole Corrosion Inhibitors on Cu₂O Model of Oxidized Copper Surfaces: I. Molecule–Surface and Cl–Surface Bonding, Metals, 8 (2018) 310. [PDF]
12. A. Kokalj, D. Gustinčič, DFT Study of Azole Corrosion Inhibitors on Cu₂O Model of Oxidized Copper Surfaces: II. Lateral Interactions and Thermodynamic Stability, Metals, 8 (2018) 311. [PDF]
13. A. Kokalj, D. Costa, Molecular Modeling of Corrosion Inhibitors, in Encyclopedia of Interfacial Chemistry, Elsevier, vol 6.1 (2018) 332−345.