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Anton Kokalj
Anton Kokalj
Department of Physical and Organic Chemistry, Jožef Stefan Institute
Verified email at ijs.si - Homepage
Title
Cited by
Cited by
Year
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
272972009
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
64822017
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
20762003
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
17731999
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
3392007
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
3332010
On the HSAB based estimate of charge transfer between adsorbates and metal surfaces
A Kokalj
Chemical Physics 393 (1), 1-12, 2012
3282012
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
3122010
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
2952011
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
2712007
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
2402008
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
1922011
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
1542010
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
1442021
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
1432012
Corrosion inhibitors: physisorbed or chemisorbed?
A Kokalj
Corrosion Science 196, 109939, 2022
1402022
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
1242015
Ab initio modeling of the bonding of benzotriazole corrosion inhibitor to reduced and oxidized copper surfaces
A Kokalj
Faraday discussions 180, 415-438, 2015
1202015
The roles of mercapto, benzene and methyl groups in the corrosion inhibition of imidazoles on copper: I. Experimental characterization
I Milošev, N Kovačević, J Kovač, A Kokalj
Corrosion Science 98, 107-118, 2015
1072015
The relation between adsorption bonding and corrosion inhibition of azole molecules on copper
N Kovačević, A Kokalj
Corrosion Science 73, 7-17, 2013
1072013
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