OBJAVE
( Fizikalna kemija | Organska kemija )
Laboratorij za fizikalno kemijo
Leto 2024
L. Gašparič, A. Pintar, A. Kokalj, A DFT study of elementary reaction steps of dry reforming of methane catalyzed by Ni: Explaining the difference between Ni particles supported on CeO₂ and MnOx-doped CeO₂, Appl. Surf. Sci., vol. 648, 159029-1–159029-10, 2024.
M. Poberžnik, M. Gunde, N. Salles, A. Jay, A. Hemeryck, N. Mousseau, L. Martin-Samos, pARTn : a plugin implementation of the Activation Relaxation Technique nouveau that takes over the FIRE minimisation algorithm, Comput. Phys. Commun., vol. 295, 108961-1–108961-13, 2024.
I. Milošev, Corrosion inhibition of aluminium alloys by molybdate ions: a critical review of the chemistry, mechanisms and applications, Corros. Sci., vol. 229, 111854-1–111854-17, 2024.
A. Damjanović, I. Milošev, Nataša Kovačević, Enhanced mechanical properties and environmental stability of polymer-bonded magnets using three-step surface wet chemical modifications of Nd–Fe–B magnetic powder, Heliyon, vol. 10, e26024-1–e26024-11 ,2024.
Leto 2023
I. Milošev, R. Trebše, A. Cőr, V. Levašič, 60 years of Charnley–Muller Alivium hip prosthesis: the revision percentage and tribo-corrosion sequelae after a mean of 27 years, Arch. Orthop. Trauma Surg., vol. 217, 111114-1–111114-17, 2023.
D. Hamulić, G. Medoš, D. Korte, P. Rodič, I. Milošev, The effect of curing temperature and thickness of polybutyl methacrylate siloxane coatings on the corrosion protection of structural steel S355, Coatings, vol. 13, 675-1–675-19, 2023.
A. Kokalj, Considering the concept of synergism in corrosion inhibition, Corros. Sci., vol. 212, 110922-1–110922-12, 2023.
A. Kokalj, On the use of the Langmuir and other adsorption isotherms in corrosion inhibition, Corros. Sci., vol. 217, 111112-1–111112-15, 2023.
D. Kozlica, B. Hernandez-Concepcion, J. Izquierdo Perez, R. M. Souto Suarez, I. Milošev, In situ, real-time imaging of redox-active species on Al/Cu galvanic couple and corrosion inhibition with 2-mercaptobenzimidazole and octylphosphonic acid, Corros. Sci., vol. 217, 111114-1–111114-18, 2023.
I. Milošev, B. Kapun, P. Rodič, C. Carriere, D. Mercier, S. Zanna, P. Marcus, Mechanism of corrosion of cast aluminum-silicon alloys in seawater. Part 1, Characterization and field testing of sol-gel-coated alloys in the Adriatic Sea, Corrosion, vol. 79, 193–212, 2023.
I. Milošev, B. Kapun, P. Rodič, C. Carriere, D. Mercier, S. Zanna, P. Marcus, Mechanism of corrosion of cast aluminum-silicon alloys in seawater. Part 2, Characterization and field testing of sol-gel-coated alloys in the Adriatic Sea, Corrosion, vol. 79, 213–229, 2023.
A. Kraš, I. Milošev, The aqueous chemistry of zirconium as a basis for better understanding the formation of zirconium conversion coatings: updated thermodynamic data, J. Electrochem. Soc., vol. 170, 021508-1–021508-9, 2023.
P. Rodič, I. Milošev, G. S. Frankel, Corrosion of synthetic intermetallic compounds and AA7075-T6 in dilute Harrison's solution and inhibition by cerium(III) salts, J. Electrochem. Soc., vol. 170, 031503-1–031503-18, 2023.
M. Poberžnik, G. Herrero-Saboya, D. Makovec, D. Lisjak, L. Marin-Samos, Surface phase diagrams of pristine and hydroxylated barium hexaferrite surfaces from first-principles atomistic thermodynamics, Appl. Surf. Sci., vol. 637, 157890-1–157890-8, 2023.
A. Kokalj, A general-purpose adsorption isotherm for improved estimation of standard adsorption free energy, Corros. Sci., vol. 217, 111124-1–111124-7, 2023.
A. Kokalj, On the estimation of standard adsorption free energy from corrosion inhibition efficiencies, Corros. Sci., vol. 217, 111139-1–111139-7, 2023.
D. Hamulić, I. Putna-Nimane, I. Liepina-Leimane, I. Dimante-Deimantovica, P. Rodič, I. Milošev, Field testing and ecotoxicity of acrylate-based sol–gel coatings in fresh and seawater, J. Coat. Technol. Res., vol. 20, 687–701, 2023.
D. Lisjak, I. Arčon, M. Poberžnik, G. Herrero-Saboya, A. Tufani, A. Mavrič, M. Valant, P. Hribar, A. Mertelj, D. Makovec, L. Marin-Samos, Saturation magnetisation as an indicator of the disintegration of barium hexaferrite nanoplatelets during the surface functionalization, Sci. Rep., vol. 13, 1092-1–1092-13, 2023.
F. Chiter, D. Costa, M. Poberžnik, I. Milošev, P. Marcus, A. Kokalj, DFT study of Cl⁻ ingress into organic self-assembled monolayers on aluminum, J. Electrochem. Soc., vol. 170, 071504-1–071504-11, 2023.
I. Milošev, J. R. Scully, Challenges for the corrosion science, engineering, and technology community as a consequence of growing demand and consumption of materials: a sustainability issue, Corrosion, vol. 79, 988–996, 2023.
S. Čampelj, M. Poberžnik, T. Landovsky, J. Kovač, L. Marin-Samos, V. Hamplova, D. Lisjak, The influence of catechols on the magnetization of iron oxide nanoparticles, Nanomaterials, vol. 13, 1822-1–1822-13, 2023.
D. Kozlica, J. Izquierdo Perez, R. M. Souto Suarez, I. Milošev, Inhibition of the localised corrosion of AA2024 in chloride solution by 2-mercaptobenzimidazole and octylphosphonic acid, npj Mater. Degrad., vol. 7, 1–10, 2023.
P. Rodič, B. Kapun, I. Milošev, The effect of pore sealing in a multilayer Si–O–Zr/Al₂O₃ coating designed to protect aluminium from corrosion, Metals, vol. 13, 1–23, 2023.
P. Rodič, B. Kapun, I. Milošev, Durable polyacrylic/siloxane-silica coating for the protection of cast AlSi7Mg0.3 alloy against corrosion in chloride solution, Polymers, vol. 15, 1–17, 2023.
N. Ajvazi, S. Stavber, Direct substitution of the hydroxy group of alcohols with N-nucleophiles mediated by the substoichiometric amount of SelectfluorTMF−TEDA−BF₄, Tetrahedron letters., vol. 115, 154318-1–154318-5, 2023.
Leto 2022
M. Smiljanić, S. R. Panić, M. Bele, F. Ruiz-Zepeda, L. Pavko, L. Gašparič, A. Kokalj, M. Gaberšček, N. Hodnik, Improving the HER activity and stability of Pt nanoparticles by titanium oxynitride support, ACS Catal., vol. 12, 13021–13033, 2022.
I. Milošev, D. Hamulić, P. Rodič, C. Carrière, S. Zanna, H. Budasheva, D. Korte, M. Franko, D, Mercier, A. Seyeux, P. Marcus, Siloxane polyacrylic sol-gel coatings with alkly and perfluoroalkyl chains: synthesis, composition, thermal properties and log-term corrosion protection, Appl. Surf. Sci., vol. 574, 151578-1–151578-18, 2022.
L. Gašparič, M. Pobrežnik, A. Kokalj, DFT study of hydrogen bonding between metal hydroxides and organic molecules containing N, O, S, and P heteroatoms: clusters vs. surfaces, Chem. Phys., vol. 559, 111539-1–111539-14, 2022.
A. Kokalj, Corrosion inhibitors: physisorbed or chemisorbed?, Corros. Sci., vol. 196, 109939-1–109939-15, 2022.
M. Dlouhy, A. Kokalj, How adsorbed H, O, OH, and Cl affect plain adsorption of imidazole on copper, Corros. Sci., vol. 205, 110443-1–110443-15, 2022.
A. Kokalj, M. Dlouhy, Dissociative adsorption of azoles on Cu(111) promoted by chemisorbed O and OH, Corros. Sci., vol. 209, 110680-1–110680-12, 2022.
D. Kozlica, I. Milošev, Corrosion inhibition of copper and aluminium by 2-mercaptobenzimidazole and octylphosphonic acid: surface pre-treatment and method of film preparation. Electrochim. Acta, vol. 431, 141154-1–141154-20, 2022.
L. Chrobak, D. Korte, H. Budasheva, M. Maliński, P. Rodič, I. Milošev, S. Janta-Lipińska, Investigations of the thermal parameters of hybrid sol-gel coatings using nondestructive photothermal techniques, Energies, vol. 15, 4122-1–4122-18, 2022.
I. Milošev, P. Rodič, The effect of surface pretreatment of aluminum alloy 7075-T6 on the subsequent inhibition by cerium(iii) acetate in chloride-containing solution, J. Electrochem. Soc., vol. 169, 011504-1–011504-17, 2022.
I. Milošev, B. Kapun, P. Rodič, The relation between the microstructure of aluminum alloy 7075-t6 and the type of cerium salt in the formation of the cerium conversion layer. J. Electrochem. Soc., vol. 169, 91501-1–091501-21, 2022.
P. Rodič, B. Kapun, I. Milošev. Superhydrophobic aluminium surface to enhance corrosion resistance and obtain self-cleaning and anti-icing ability, Molecules, vol. 27, 1099-1–1099-19, 2022.
G. Koderman Podboršek, L. Suhadolnik, A. Lončar, M. Bele, A. Hrnjić, Ž. Marinko, J. Kovač, A. Kokalj, L. Gašparič, A. K. Surca, A. R. Kamšek, G. Dražić, M. Gaberšček, N. Hodnik, P. Jovanovič, Iridium Stabilizes Ceramic Titanium Oxynitride Support for Oxygen Evolution Reaction. ACS Catal., vol. 12, 15135–15145, 2022.
D. Hamulić, I. Putna-Nimame, I. Dimante-Diemantovica, P. Rodič, I. Milošev, Field testing and ecotoxicity of acrylate-based sol-gel coatings in fresh and seawater, J. Coat. Technol. Res., vol. 19, 1–15, 2022.
Leto 2021
A. Kokalj, M. Lozinšek, B. Kapun, P. Taheri, S. Neupane, P. Losada-Pérez, C. Xie, S. Stavber, D. Crespo, F. U. Renner, A. Mol, I. Milošev, Simplistic correlations between molecular electronic properties and inhibitionefficiencies : do they really exist?, Corros. Sci., vol. 179, 108856, 2021.
A. Kokalj, On the alleged importance of the molecular electron-donating ability and the HOMO-LUMO gap in corrosion inhibition studies, Corros. Sci., vol. 180, 109016-1–109016-10, 2021
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, Corros. Sci., vol. 182, 109082-1–109082-26, 2021.
I. Spajić, P. Rodič, G. Šekularac, M. Lekka, L. Fedrizzi, I. Milošev, The effect of surface preparation on the protective properties of Al₂O₃ and HfO₂ thin films deposited on cp-titanium by atomic layer deposition, Electrochim. Acta, vol. 366, 137431-1–137431-16, 2021
P. Rodič, M. Lekka, F. Andreatta, I. Milošev, L. Fedrizzi, The synergistic effect of cerium acetate and sodium sulphate on corrosion inhibition of AA2024-T3 at various temperatures, Electrochim. Acta, vol. 370, 137664-1–137664-15, 2021.
A. Kokalj, Ž. Zuapnek, M. Tramšek, G. Tavčar, Coordination of a neutral ligand to a metal center of oxohalido anions: fact or fiction?, Inorg., vol. 60, 11932–11947, 2021
C. Xie, I. Milošev, F. Renner, A. Kokalj, P. Bruna, D. Crespo, Corrosion resistance of crystalline and amorphous CuZr alloys in NaCl aqueous environment and effect of corrosion inhibitors, J. Alloys Compd., vol. 879, 160464-1–160464-18, 2021.
D. K. Kozlica, J. Ekar, J. Kovač, I. Milošev, Roles of chloride ions in the formation of corrosion protective films on copper, J. Electrochem. Soc., vol. 168, 031504-1–031504-18, 2021.
S. Neupane, U. Tiringer, I. Milošev, A. Kokalj, F. Uwe Renner, Study of mercaptobenzimidazoles as inhibitors for copper corrosion: down to the molecular scale, J. Electrochem. Soc., vol. 168, 051504-1–051504-13, 2021.
A. Kokalj, I. Milošev, M. Poberžnik, D. Zimerl, J. Iskra, A. Nemes, D. Szabo, S. Zanna, A. Seyeux, The effects of perfluoroalkyl and alkyl backbone chains, spacers, and anchor groups on the performance of organic compounds as corrosion inhibitors for aluminum investigated using an integrative experimental-modeling approach, J. Electrochem. Soc., vol. 168, 071506-1–071506-23, 2021.
A. Kokalj, D. Costa, Model study of penetration of Cl⁻ ions from solution into organic self-assembled-monolayer on metal substrate, J. Electrochem. Soc., vol. 168, 071508-1–071508-21, 2021.
I. Spajić, E. Rahimi, M. Lekka, R. Offoiach, L. Fedrizzi, I. Milošev Al₂O₃ and HfO₂ atomic layers deposited in single and multilayer configurations on titanium and on stainless steel for biomedical applications, J. Electrochem. Soc., vol. 168, 071510-1–071510-16, 2021.
T. T. Dorini, F. Brix, C. Chatelier, A. Kokalj, E. Gaudry, Two-dimensional oxide quasicrystal approximants with tunable electronic and magnetic properties, Nanoscale, vol. 13, 10771–10779, 2021.
S. Neupane, A. Kokalj, et al., A model study on controlling dealloying corrosion attack by lateral modification of surfactant inhibitors, NPJ Mater. Degrad., vol. 5, 29-1–29-6, 2021.
D. Hamulić, P. Rodič, I. Milošev, The influence of length of alkyl chain on the chemical structure and corrosion resistance of silica-polyacrylic hybrid coatings on structural steel, Prog. Org. Coat., vol. 150, 105982-1–105982-13, 2021.
R. del Olmo, U. Tiringer, I. Milošev, P. Visser, R. Arrabal, E. Matykina, J. M. C. Mol, Hybrid sol-gel coatings applied on anodized AA2024-T3 for active corrosion protection, Surf. Coat. Technol., vol. 419, 127251-1–127251-14, 2021.
U. Tiringer, J. P. B. van Dam, S. T. Abrahami, H. Terryn, J. Kovač, I. Milošev, J. M. C. Mol, Scrutinizing the importance of surface chemistry versus surface roughness for aluminium / sol-gel film adhesion, Surf. Interfaces, vol. 26, 101417-1–101417-12, 2021.
D. Kozlica, I. Milošev, Technical note: Does Cr⁶⁺ really exist? Difference between charge and oxidation state and how to record them, Corrosion, vol. 77, 696–699, 2021.
Leto 2020
P. Rodič, M. Lekka, F. Andreatta, L. Fedrizzi, I. Milošev, The effect of copolymerisation on the performance of acrylate-based hybrid sol-gel coating for corrosion protection of AA2024-T3, Prog. Org. Coat., vol. 147, 105701-1–105701-12, 2020.
P. Rodič, R. Cerc Korošec, B. Kapun, A. Mertelj, I. Milošev, Acrylate-based hybrid sol-gel coating for corrosion protection of AA7075-T6 in aircraft applications : the effect of copolymerization time, Polymers, vol. 12, 948-1–948-26, 2020.
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 Mater. Degrad., vol. 4, 12-1–12-4, 2020.
I. Milošev, D. Zimerl, C. Carrière, S. Zanna, A. Seyeux, J. Iskra, S. Stojan, F. Chiter, M. Poberžnik, D. Costa, A. Kokalj, P. Marcus, Editors' choise - The effect of anchor group and alkyl backbone chain on performance of organic compounds as corrosion inhibitors for aluminum investigated using an Integrative experimental-modeling approach., J. Electrochem. Soc., vol. 167, 061509-1–061509-18, 2020.
G. Šekularac, I. Milošev, Electrochemical behavior and self-sealing ability of zirconium conversion coating applied on aluminum alloy 3005 in 0.5 M NaCl solution. J. Electrochem. Soc., vol. 167, 021509-1–021509-17, 2020.
B. Volarič, A. Mazare, S. Virtanen, I. Milošev, The effect of deposition parameters on the properties of CeCl3 and LaCl3 conversion coatings deposited on three Al-based substrates, Corrosion, vol. 76, 18–38, 2020.
G. Šekularac, J. Kovač, I. Milošev, Prolonged protection, by zirconium conversion coatings, of AlSi_7Mg_0.3 aluminium alloy in chloride solution. Corros. Sci., vol. 169, 108615-1–108615-18, 2020.
P. Rodič, B. Kapun, M. Panjan, I. Milošev, Easy and fast fabrication of self-cleaning and anti-icing perfluoroalkyl silane film on aluminium, Coatings, vol. 10, 234-1–234-21, 2020.
D. Hamulič, P. Rodič, M. Poberžnik, M. Jereb, J. Kovač, I. Milošev, The effect of the methyl and ethyl group of the acrylate precursor in hybrid silane coatings used for corrosion protection of aluminium alloy 7075-T6. Coatings, vol. 10, 172-1–172-20, 2020.
M. Poberžnik, F. Chiter, I. Milošev, P. Marcus, D. Costa, A. Kokalj, DFT study of n-alkyl carboxylic acids on oxidized aluminum surfaces : from standalone molecules to self-assembled-monolayers, Appl. Surf. Sci., vol. 525, 146156, 2020.
A. Kokalj, H. Behzadi, R. Farahati, DFT study of aqueous-phase adsorption of cysteine and penicillamine on Fe(110) : role of bond-breaking upon adsorption, Appl. Surf. Sci., vol. 514, 145896-1–145896-11, 2020.
M. Bele, P. Jovanovič, Ž. Marinko, S. Drev, V. S. Šelih, J. Kovač, M. Gaberšček, G. Koderman Podboršek, G. Dražić, N. Hodnik, A. Kokalj, L. Suhadolnik, Increasing the oxygen-evolution reaction performance of nanotubular titanium oxynitride-supported Ir nanoparticles by a strong metal - support Interaction, ACS Catal., vol. 10, 13688–13700, 2020.
V. Ribić, A. Rečnik, M. Komelj, A. Kokalj, Z. Branković, M. V. Zlatović, G. Branković, New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM, Acta Mater., vol. 199, 633-648, 2020.
S. Božović, T. Gvozdanović, A. Kraš, V. Grudić, S. Kurajica, Rust layer growth and modification by a tannin-based mixture for lowering steel corrosion rates in neutral saline solution, Corros. Eng. Sci. Technol., vol. 55, 352–380, 2020.
R. Trebše, M. Valič, D. Savarin, I. Milošev, V. Levašič, Survival rate of total hip replacements with matched and with mixed components with 10.7 years mean follow-up, Hip Int., vol. 30, 1–7, 2020
M. Poberžnik, A. Kokalj, Surprising lateral interactions between negatively charged adatoms on metal surfaces, J. Phys. Chem. Lett., vol. 11, 7122–72126, 2020.
G. Šekularac, J. Kovač, I. Milošev, Comparison of the electrochemical behaviour and self-sealing of zirconium conversion coatings applied on aluminium alloys of series 1xxx to 7xxx, J. Electrochem. Soc., vol. 167, 111506-1–111506-22, 2020.
P. Rodič, I. Milošev, Corrosion resistance of cerium-conversion coatings formed from cerium(III) salts on aluminium alloy 7075-T6, Stud. Univ. Babeş-Bolyai, Chem. (Print), vol. 65, 227–244, 2020.
Leto 2019
Y. S. Hedberg, M. Žnidaršič, G. Herting, I. Milošev, I. O. Wallinder, Mechanistic insight on the combined effect of albumin and hydrogen peroxide on surface oxide composition and extent of metal release from Ti6Al4V, J. Biomed. Mater. Res. Part B, vol. 107, 858–867, 2019.
P. Rodič, I. Milošev, The influence of additional salts on corrosion inhibition by cerium(III) acetate in the protection of AA7075-T6 in chloride solution, Corros. Sci., vol. 149, 109–122, 2019.
U. Tiringer, B. Mušič, D. Zimerl, G. Šekularac, S. Stavber, I. Milošev, The effects of cerium ions on the curing, polymerisation and condensation of hybrid sol-gel coatings J. non-cryst. solids, vol. 510, 93–100, 2019.
A. Kokalj, D. Gustinčič, M. Poberžnik, M. Lozinšek, New insights into adsorption bonding of imidazole: A viable C2–H bond cleavage on copper surfaces, Appl. Surf. Sci., vol. 479, 463–468, 2019.
M. Poberžnik, A. Kokalj, Implausibility of bidentate bonding of the silanol headgroup to oxidized aluminum surfaces, Appl. Surf. Sci., 2019, doi:10.1016/j.apsusc.2019.04.032
P. Rodič, I. Milošev, M. Lekka, F. Andreatta, L. Fedrizzi, Study of the synergistic effect of cerium acetate and sodium sulphate on the corrosion inhibition of AA2024-T3. Electrochim. Acta, vol. 308, 337–349, 2019.
I. Milošev, T. Bakarič, S. Zanna, A. Seyeux, P. Rodič, M. Poberžnik, F. Chiter, P. Cornette, D. Costa, A. Kokalj, P. Marcus, Electrochemical, Surface-Analytical, and Computational DFT Study of Alkaline Etched Aluminum Modified by Carboxylic Acids for Corrosion Protection and Hydrophobicity, J. Electrochem. Soc., vol. 166, C3131–C3146, 2019
P. Rodič, I. Milošev, One-step ultrasound fabrication of corrosion resistant, self-cleaning and anti-icing coatings on aluminium, Surf. Coat. Tech., vol. 369, 175–185, 2019.
Ž. Zupanek, M. Tramšek, A. Kokalj, G. Tavčar, The peculiar case of conformations in coordination compounds of group V pentahalides with N-heterocyclic carbene and synthesis of their imidazolium salts, J. Fluorine Chem., vol. 227, 109373, 2019.
M. Mujdrica Kim, B. Kapun, U. Tiringer, G. Šekularac, I. Milošev, Protection of aluminum alloy 3003 in sodium chloride and simulated acid rain solutions by commercial conversion coatings containing Zr and Cr Coatings, , [in press], 33 p, 2019.
M. Dlouhy, A. Lesar, Characterization and atmospheric implication of hydrotrioxy radical-water-methylamine-formic acid-sulphuric acid complexes, Acta chim. slov., vol. 66, 229–238, 2019.
I. Milošev, Contemporary Modes of Corrosion Protection and Functionalization of Materials, Acta chim. slov., vol. 66, 511–533, 2019.
Leto 2018
I. Milošev, G.S. Frankel, Review-conversion coatings based on zirconium and/or titanium, J. Electrochem. Soc., vol. 165, C127–C144, 2018
V. Levašič, I. Milošev, V. Zadnik, Risk of cancer after primary total hip replacement : the influence of bearings, cementation and the material of the stem, Acta Orthop., vol. 89, 234–239, 2018
U. Tiringer, I. Milošev, A. Durán, Y. Castro, Hybrid sol–gel coatings based on GPTMS/TEOS containing colloidal SiO2 and cerium nitrate for increasing corrosion protection of aluminium alloy 7075-T6, J. Sol-Gel Sci. Techn. vol. 85, 546–557, 2018
U. Tiringer, A. Durán, Y. Castro, I. Milošev, Self-Healing Effect of Hybrid Sol-Gel Coatings Based on GPTMS, TEOS, SiO2 Nanoparticles and Ce(NO3)3 Applied on Aluminum Alloy 7075-T6, J. Electrochem. Soc., vol. 165, C213–C225, 2018
P. Rodič, J. Katić, D. Korte, P. M. Desimone, M. Franko, S. Ceré, M. Metikoš-Huković, I. Milošev, The effect of cerium ions on the structure, porosity and electrochemical properties of Si/Zr-based hybrid sol-gel coatings deposited on aluminum, Metals, vol. 8, 248: 1–20, 2018
D. Gustinčič, A. Kokalj DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: I. Molecule–Surface and Cl–Surface Bonding, Metals, vol. 8, 310, 2018
D. Gustinčič, A. Kokalj DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: II. Lateral Interactions and Thermodynamic Stability, Metals, vol. 8, 311, 2018
M. Poberžnik, D. Costa, A. Hemeryck, A. Kokalj Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces, J. Phys. Chem. C, vol. 122, 9417–9431, 2018
T. Matsushima. A. Kokalj An Approach to Structure-Sensitive Desorption Dynamics. In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering; Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry; Elsevier, vol. 2.1, 31–39, 2018.
A. Kokalj, D. Costa Molecular Modeling of Corrosion Inhibitors. In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering; Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry; Elsevier, vol. 6.1, 332–345, 2018.
T. Matsushima. A. Kokalj Angle-resolved desorption and removal of surface nitrogen in deNOx, Surf. Sci. Rep., vol. 73, 191–212, 2018.
J. J. Corral-Pérez, A. Bansode, C. S. Praveen, A. Kokalj, H. Reymond, A. Comas-Vives, J. Vande Vondele, C. Copéret, P. R. Von Rohr, A. Urakawa Decisive roles of perimeter sites in silica-supported Ag nanoparticles in selective hydrogenation of CO2 to methyl formate in the presence of methanol, J. Am. Chem. Soc., vol. 140, 13884–13891, 2018.
Ž. Zupanek, M. Tramšek, A. Kokalj, G. Tavčar Reactivity of VOF3 with N-Heterocyclic Carbene and Imidazolium Fluoride: Analysis of Ligand–VOF3 Bonding with Evidence of a Minute π Back-Donation of Fluoride, Inorg. Chem., doi: 10.1021/acs.inorgchem.8b02377, 2018.
G. Šekularac, I. Milošev, Corrosion of aluminium alloy AlSi7Mg0.3 in artificial sea water with added sodium sulphide Corros. Sci., vol. 144, 54–73, 2018
P. Rodič, I. Milošev, M. Lekka, F. Andreatta, L. Fedrizzi, Corrosion behaviour and chemical stability of transparent hybrid sol-gel coatings deposited on aluminium in acidic and alkaline solutions, Prog. Org. Coat., vol. 124, 286–295, 2018
D. Hamulić, I. Milošev, D. Lützenkirchen-Hecht, The effect of the deposition conditions on the structure, composition and morphology of electrodeposited cobalt materials, Thin Solid Films, vol. 667, 11–20, 2018
M. Dlouhy, A. Lesar, Characterization and atmospheric implication of hydrotrioxy radical-water-methylamine-formic acid-sulphuric acid complexes, Acta Chim. Slov., doi: 10.17344/acsi.2017.4815, 2018
Leto 2017
U. Tiringer, J. Kovač, I. Milošev, Effects of mechanical and chemical pre-treatments on the morphology and composition of surfaces of aluminium alloys 7075-T6 and 2024-T3, Corros. Sci., vol. 119, 46–59, 2017
B. Volarič, I. Milošev, Rare earth chloride and nitrate salts as individual and mixed inhibitors for aluminium alloy 7075-T6 in chloride solution, Corros. Eng. Sci. Tech., vol. 52, 201–211, 2017
G. Žerjav, A. Lanzutti, F. Andreata, L. Fedrizzi, I. Milošev, Characterization of self-assembled layers made with stearic acid, benzotriazole, or 2-mercaptobenzimidazole on surface of copper for corrosion protection in simulated urban rain, Mater. Corro., vol. 68, vol. 29, 2017
T. Matsushima, A. Kokalj, N2 emission in steady-state N2O + CO and NO + CO reactions on Ir(110) by means of angle-resolved desorption, Appl. Surf. Sci., 153–162, 2017
A. Kokalj, T. Makino, M. Okada DFT and TPD study of the role of steps in the adsorption of CO on copper : Cu(410) vs Cu(100), J. Phys. Condens. Matter, vol. 29, no. 19, 1–14(194001), 2017
N. Kovačevič, I. Milošev, A. Kokalj, How relevant is the adsorption bonding of imidazoles and triazoles for their corrosion inhibition of copper?, Corros. Sci., vol. 124, 25–34, 2017
B. Alič, M. Tramšek, A. Kokalj, G. Tavčar, Discrete GeF5− anion structurally characterized with a readily synthesized imidazolium based naked fluoride reagent., Inorg. Chem., vol. 56, 10070–10077, 2017
P. Giannozzi et al., Advanced capabilities for materials modelling with Quantum ESPRESSO, J. Phys.: Condens. Matter, vol. 29, 465901
I. Milošev, B. Volarič Conversion coatings based on rare earth nitrates and chlorides for corrosion protection of aluminum alloy 7075-T6, Corrosion, vol. 73, 822–843, 2017
I. Milošev From in vitro to retrieval studies of orthopedic implants, Corrosion, vol. 73, 1496–1509, 2017
Leto 2016
I. Milošev, P. Rodič, Cerium chloride and acetate salts as corrosion inhibitors for aluminium alloy AA7075-T6 in sodium chloride solution, Corros. Sci., vol. 72, 1021–1034, 2016
A. Pavlišič, P. Jovanovič, V. S. Šelih, M. Šala, M. Bele, G. Dražić, I. Arčon, S. B. Hočevar, A. Kokalj, N. Hodnik, M. Gaberšček, Atomically resolved dealloying of structurally ordered Pt nanoalloy as an oxygen reduction reaction electrocatalyst ACS Catal., vol. 6, 5530–5534, 2016
M. Poberžnik, A. Kokalj, Origin of surprising attractive interactions between electronegative oxygen adatoms on aluminum surfaces, J. Phys. Chem. C, vol. 120, 25915–25922, 2016
M. Poberžnik, M. Purg, M. Repič, J. Mavri, R. Vianello, Empirical valence bond simulations of the hydride-transfer step in the monoamine oxidase A catalyzed metabolism of noradrenaline, J. Phys. Chem. B, vol. 120, 11419–11427, 2016
N. Cotolan, M. Rak, M. Bele, A. Cör, L. M. Mureşan,I. Milošev, Sol-gel synthesis, characterization and properties of TiO2 and Ag-TiO2 coatings on titanium substrate, Surf. Coat. Technol., vol. 307, 790–799, 2016
I. Milošev, N. Kovačević, A. Kokalj, Effect of mercapto and methyl groups on the efficiency of imidazole and benzimidazole-based inhibitors of iron corrosion, Acta Chim. Slov., vol. 63, 544–559, 2016
D. Covaciu Romonti, J. Iskra, M. Bele, I. Demetrescu, I. Milošev, Elaboration and characterization of fluorohydroxyapatite and fluoroapatite sol-gel coatings on CoCrMo alloy, J. Alloys Compd., vol. 665, 355–364, 2016
I. Milošev, V. Levašič, J. Vidmar, S. Kovač, R. Trebše, pH and metal concentration of synovial fluid of osteoarthritic joints and joints with metal replacements, J. Biomed. Mater. Res., doi:10.1002/jbm.b.33793
D. E. Romonti, A. Gomez Sanchez, I. Milošev, I Demetrescu, S. Ceréa, Effect of anodization on the surface characteristics and electrochemical behaviour of zirconium in artificial saliva, Mater. Sci. Eng. C, vol. 62, 458–466, 2016.
P. Rodič, A. Mertelj, M. Borovšak, A. Benčan, D. Mihailovič, B. Malič, I. Milošev, Composition, structure and morphology of hybrid acrylate-based sol-gel coatings containing Si and Zr composed for protective applications., Surf. Coat. Technol., vol. 286, 388–396, 2016.
D. Covaciu Romonti, I. Milošev, I. Demetrescu, Effect of sodium fluoride on the stability of dental alloys in artificial saliva., Rev. Chim, vol. 67, 1097–1103, 2016.
G. Žerjav, A. Lanzutti, F. Andreatta, L. Fedrizzi, I. Milošev, Characterization of self-assembled layers made with stearic acid, benzotriazole, or 2-mercaptobenzimidazole on surface of copper for corrosion protection in simulated urban rain., Mater. Corros., vol. 68, 30-41, 2016
P. Rodič, I. Milošev, Corrosion inhibition of pure aluminium and alloys AA2024-T3 and AA7075-T6 by cerium(III) and cerium(IV) salts., J. Electrochem. Soc., vol. 163, C85–C93, 2016
R. Trebše, A. Mihelič, V. Levašič, A. Cör, I. Milošev, Results of revision of total hip arthroplasty for alumina ceramic-on-ceramic bearing fracture., Hip Int., vol. 26, 237–243, 2016
S. Tušar, A. Lesar, Hydrogen bonding in the hydroxysulfinyl radical-formic acid-water system: a theoretical study, J. Comput. Chem., vol. 37, 1611–1625, 2016
A. Lesar, S. Tušar, Water mediated hydrogen abstraction mechanism in the radical reaction between HOSO and NO2, Chem. Phys. Lett., vol. 651, 209–215, 2016
Leto 2015
I. Milošev, N. Kovačević, J. Kovač, A. Kokalj, The roles of mercapto, benzene and methyl groups in the corrosion inhibition of imidazoles on copper: I. Experimental characterization, Corros. Sci., vol. 98, 107−118, 2015.
N. Kovačević, I. Milošev, A. Kokalj, The roles of mercapto, benzene, and methyl groups in the corrosion inhibition of imidazoles on copper: II. Inhibitor–copper bonding, Corros. Sci., vol. 98, 457−470, 2015.
A. Kokalj, Ab initio modeling of the bonding of benzotriazole corrosion inhibitor to reduced and oxidized copper surfaces, Faraday Discuss., vol. 180, 415−438, 2015.
A. Kokalj, S. Peljhan, Density Functional Theory Study of Adsorption of Benzotriazole on Cu2O Surfaces, J. Phys. Chem. C, vol. 119, 11625−11635, 2015.
T. Matsushima, A. Kokalj, N2 Emission via Intermediate N2O in a Steady-State NO + CO + D2 Reaction on Stepped Pd(211) by Angle-Resolved Desorption, J. Phys. Chem. C, vol. 119, 11699−11713, 2015.
G. Žerjav, I. Milošev, Protection of copper against corrosion in simulated urban rain by the combined action of benzotriazole,2-mercaptobenzimidazole and stearic acid, Corros. Sci., vol. 98, 180−191, 2015.
G. Žerjav, I. Milošev, Corrosion protection of brasses and zinc in simulated urban rain. Part I., Individual inhibitors benzotriazole, 2-mercaptobenzimidazole and stearic acid, Mater. Corros., vol. 66, 1402–1413, 2015.
G. Žerjav, I. Milošev, Corrosion protection of brasses and zinc in simulated urban rain. Part II., Individual inhibitors benzotriazole, 2-mercaptobenzimidazole and stearic acid, Mater. Corros., vol. 67, 92−103, 2016.
I. Milošev, B. Kapun, P. Rodič, J. Iskra, Hybrid sol–gel coating agents based on zirconium(IV) propoxide and epoxysilane, J. Sol-Gel Sci. Technol., vol. 74, 447−459, 2015.
I. Santana, A. Pepe, E. Jimenez-Pique, S. Pellicea, I. Milošev, S. Ceré, Corrosion protection of carbon steel by silica-based hybrid coatings containing cerium salts: Effect of silica nanoparticle content, Surf. Coat. Technol., vol. 265, 106−116, 2015.
M. Kulkarni, A. Mazare, E. Gongadze, Š. Perutkova, V. Kralj-Iglič, I. Milošev, P. Schmuki, A. Iglič, M. Mozetič, Titanium nanostructures for biomedical applications, Nanotechnology, vol. 26, 062002, 2015.
D. Gustinčič, A. Kokalj, A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS, Phys. Chem. Chem. Phys., vol. 17, 28602−28615, 2015.
G. Frankel, A. Kokalj et al., Corrosion scales and passive films: general discussion, Faraday Discuss., vol. 180, 205-232, 2015.
A. Cook, A. Kokalj et al., Corrosion control: general discussion, Faraday Discuss., vol. 180, 543-576, 2015.
I. Klopčič, M. Poberžnik, J. Mavri, M. Sollner-Dolenc, A quantum chemical study of the reactivity of acetaminophen (paracetamol) toxic metabolite N-acetyl-p-benzoquinone imine with deoxyguanosine and glutathione, Chem-biol. Inter., vol. 242, 407-414, 2015
A. Lesar, S. Tušar, H-bonded CH3SO/H2SO4/H2O complexes: a quantum chemical study, Acta Chim. Slov., Vol. 62, 565-573, 2015