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List of works by Anton Kokalj

A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS

article

A density-functional theory study of the interaction of N2O with Rh(110)

scientific article published on 01 January 2005

Ab initio modeling of the bonding of benzotriazole corrosion inhibitor to reduced and oxidized copper surfaces

article

Atomically Resolved Dealloying of Structurally Ordered Pt Nanoalloy as an Oxygen Reduction Reaction Electrocatalyst

Comment on the A.B. Rocha’s reply to second comment on the paper “On the nature of inhibition performance of imidazole on iron surface”

article

Corrosion control: general discussion

scientific article published on 01 January 2015

Corrosion scales and passive films: general discussion

article published in 2015

DFT Study of a Weakly π-Bonded C2H4on Oxygen-Covered Ag(100)

scientific article published on 01 January 2006

DFT study of gas-phase adsorption of benzotriazole on Cu(111), Cu(100), Cu(110), and low coordinated defects thereon

article

Density Functional Theory Study of ATA, BTAH, and BTAOH as Copper Corrosion Inhibitors: Adsorption onto Cu(111) from Gas Phase ⬇️

scientific article published on September 21, 2010

Density Functional Theory Study of Adsorption of Benzotriazole on Cu2O Surfaces

Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111).

scientific article published in December 2004

Ethene stabilization on Cu(111) by surface roughness

scientific article published on 01 July 2009

Formation and structure of inhibitive molecular film of imidazole on iron surface

Inclined N2 desorption in N2O reduction by D2 and CO on Pd(110).

scientific article

Methane Dehydrogenation on Rh@Cu(111): A First-Principles Study of a Model Catalyst

scientific article published on 01 September 2006

N2 emission-channel change in NO reduction over stepped Pd(211) by angle-resolved desorption

On the consistent use of electrophilicity index and HSAB-based electron transfer and its associated change of energy parameters

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

2009 scientific article

Reactivity of VOF with N-Heterocyclic Carbene and Imidazolium Fluoride: Analysis of Ligand-VOF Bonding with Evidence of a Minute π Back-Donation of Fluoride

article

Spatial distributions of desorbing products in steady-state NO and N2O reductions on Pd(110)

scientific article published on 01 April 2006

The collimation angle shift of desorbing product N2 in a steady-state N2O+CO reaction on Rh(110)

article

The roles of mercapto, benzene and methyl groups in the corrosion inhibition of imidazoles on copper: I. Experimental characterization

The roles of mercapto, benzene, and methyl groups in the corrosion inhibition of imidazoles on copper: II. Inhibitor–copper bonding

Triazole, Benzotriazole, and Naphthotriazole as Copper Corrosion Inhibitors: I. Molecular Electronic and Adsorption Properties

scientific article published on 11 November 2011

Tuning the Stoichiometry of Surface Oxide Phases by Step Morphology:Ag(511)versusAg(210)

scientific article published in Physical Review Letters

What determines the inhibition effectiveness of ATA, BTAH, and BTAOH corrosion inhibitors on copper?

scientific article published on 29 October 2010

XCrySDen--a new program for displaying crystalline structures and electron densities.

scientific article published in June 1999

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