| QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ... Journal of physics: Condensed matter 21 (39), 395502, 2009 | 29807 | 2009 |
| Advanced capabilities for materials modelling with Quantum ESPRESSO P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ... Journal of physics: Condensed matter 29 (46), 465901, 2017 | 7701 | 2017 |
| Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale A Kokalj Computational Materials Science 28 (2), 155-168, 2003 | 2164 | 2003 |
| XCrySDen—a new program for displaying crystalline structures and electron densities A Kokalj Journal of Molecular Graphics and Modelling 17 (3-4), 176-179, 1999 | 1910 | 1999 |
| What determines the inhibition effectiveness of ATA, BTAH, and BTAOH corrosion inhibitors on copper? A Kokalj, S Peljhan, M Finsgar, I Milosev Journal of the American Chemical Society 132 (46), 16657-16668, 2010 | 360 | 2010 |
| On the HSAB based estimate of charge transfer between adsorbates and metal surfaces A Kokalj Chemical Physics 393 (1), 1-12, 2012 | 359 | 2012 |
| Beyond One-Electron Reaction in Li Cathode Materials: Designing Li2MnxFe1-xSiO4 A Kokalj, R Dominko, G Mali, A Meden, M Gaberscek, J Jamnik Chemistry of Materials 19 (15), 3633-3640, 2007 | 341 | 2007 |
| Is the analysis of molecular electronic structure of corrosion inhibitors sufficient to predict the trend of their inhibition performance A Kokalj Electrochimica Acta 56 (2), 745-755, 2010 | 334 | 2010 |
| Analysis of molecular electronic structure of imidazole-and benzimidazole-based inhibitors: a simple recipe for qualitative estimation of chemical hardness N Kovačević, A Kokalj Corrosion Science 53 (3), 909-921, 2011 | 316 | 2011 |
| Li2MnSiO4 as a potential Li-battery cathode material R Dominko, M Bele, A Kokalj, M Gaberscek, J Jamnik Journal of Power Sources 174 (2), 457-461, 2007 | 276 | 2007 |
| A comparative electrochemical and quantum chemical calculation study of BTAH and BTAOH as copper corrosion inhibitors in near neutral chloride solution M Finšgar, A Lesar, A Kokalj, I Milošev Electrochimica Acta 53 (28), 8287-8297, 2008 | 251 | 2008 |
| DFT study of interaction of azoles with Cu (111) and Al (111) surfaces: role of azole nitrogen atoms and dipole–dipole interactions N Kovačević, A Kokalj The Journal of Physical Chemistry C 115 (49), 24189-24197, 2011 | 208 | 2011 |
| Corrosion inhibitors: physisorbed or chemisorbed? A Kokalj Corrosion Science 196, 109939, 2022 | 203 | 2022 |
| Synergistic effect of 2-mercaptobenzimidazole and octylphosphonic acid as corrosion inhibitors for copper and aluminium–An electrochemical, XPS, FTIR and DFT study DK Kozlica, A Kokalj, I Milošev Corrosion Science 182, 109082, 2021 | 184 | 2021 |
| Density functional theory study of ATA, BTAH, and BTAOH as copper corrosion inhibitors: adsorption onto Cu (111) from gas phase A Kokalj, S Peljhan Langmuir 26 (18), 14582-14593, 2010 | 166 | 2010 |
| Chemistry of the interaction between azole type corrosion inhibitor molecules and metal surfaces N Kovačević, A Kokalj Materials Chemistry and Physics 137 (1), 331-339, 2012 | 154 | 2012 |
| The roles of mercapto, benzene, and methyl groups in the corrosion inhibition of imidazoles on copper: II. Inhibitor–copper bonding N Kovačević, I Milošev, A Kokalj Corrosion Science 98, 457-470, 2015 | 133 | 2015 |
| Ab initio modeling of the bonding of benzotriazole corrosion inhibitor to reduced and oxidized copper surfaces A Kokalj Faraday discussions 180, 415-438, 2015 | 130 | 2015 |
| Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist? A Kokalj, M Lozinšek, B Kapun, P Taheri, S Neupane, P Losada-Pérez, ... Corrosion science 179, 108856, 2021 | 126 | 2021 |
| Molecular modeling of organic corrosion inhibitors: Calculations, pitfalls, and conceptualization of molecule–surface bonding A Kokalj Corrosion Science 193, 109650, 2021 | 118 | 2021 |
Ingrid MilosevJozef Stefan InstituteEmail verificata su ijs.si
