Anton Kokalj
Anton Kokalj
Department of Physical and Organic Chemistry, Jožef Stefan Institute
Email verificata su - Home page
TitoloCitata daAnno
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
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
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
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
Beyond One-Electron Reaction in Li Cathode Materials: Designing Li2Mn x Fe1-x SiO4
A Kokalj, R Dominko, G Mali, A Meden, M Gaberscek, J Jamnik
Chemistry of Materials 19 (15), 3633-3640, 2007
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
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
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
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
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
On the HSAB based estimate of charge transfer between adsorbates and metal surfaces
A Kokalj
Chemical Physics 393 (1), 1-12, 2012
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
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
Adsorption of Chlorine on Cu (111): A density-functional theory study
S Peljhan, A Kokalj
The Journal of Physical Chemistry C 113 (32), 14363-14376, 2009
Periodic density functional theory study of Pt (111): surface features of slabs of different thicknesses
A Kokalj, M Causà
Journal of Physics: Condensed Matter 11 (39), 7463, 1999
Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh (111)
A Kokalj, N Bonini, C Sbraccia, S de Gironcoli, S Baroni
Journal of the American Chemical Society 126 (51), 16732-16733, 2004
The relation between adsorption bonding and corrosion inhibition of azole molecules on copper
N Kovačević, A Kokalj
Corrosion Science 73, 7-17, 2013
Formation and structure of inhibitive molecular film of imidazole on iron surface
A Kokalj
Corrosion Science 68, 195-203, 2013
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
What determines the catalyst's selectivity in the ethylene epoxidation reaction
A Kokalj, P Gava, S de Gironcoli, S Baroni
Journal of catalysis 254 (2), 304-309, 2008
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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