Anton Kokalj

Overview

Best Publications

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

  Paolo Giannozzi;Stefano Baroni;Stefano Baroni;Nicola Bonini;Matteo Calandra

  31067
  Citations

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

  P. Giannozzi;S. Baroni;N. Bonini;M. Calandra

  17591
  Citations

• Advanced capabilities for materials modelling with Quantum ESPRESSO.

  P. Giannozzi;O. Andreussi;O. Andreussi;T. Brumme;O. Bunau

  5193
  Citations

• Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale

  Anton Kokalj;Anton Kokalj

  2221
  Citations

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

  Anton Kokalj

  2061
  Citations

• On the HSAB based estimate of charge transfer between adsorbates and metal surfaces

  Anton Kokalj

  389
  Citations

• What Determines the Inhibition Effectiveness of ATA, BTAH, and BTAOH Corrosion Inhibitors on Copper?

  Anton Kokalj;Sebastijan Peljhan;Matjaž Finšgar;Ingrid Milošev

  379
  Citations

• Is the analysis of molecular electronic structure of corrosion inhibitors sufficient to predict the trend of their inhibition performance

  Anton Kokalj

  355
  Citations

• Beyond One-Electron Reaction in Li Cathode Materials: Designing Li2MnxFe1-xSiO4

  Anton Kokalj;Robert Dominko;Gregor Mali;Anton Meden

  342
  Citations

• Analysis of molecular electronic structure of imidazole- and benzimidazole-based inhibitors: A simple recipe for qualitative estimation of chemical hardness

  Nataša Kovačević;Anton Kokalj

  316
  Citations

• Corrosion inhibitors: physisorbed or chemisorbed?

  Anton Kokalj

  306
  Citations

• Li2MnSiO4 as a potential Li-battery cathode material

  R. Dominko;M. Bele;A. Kokalj;M. Gaberscek

  278
  Citations

• A comparative electrochemical and quantum chemical calculation study of BTAH and BTAOH as copper corrosion inhibitors in near neutral chloride solution

  Matjaž Finšgar;Antonija Lesar;Anton Kokalj;Ingrid Milošev

  262
  Citations

• DFT Study of Interaction of Azoles with Cu(111) and Al(111) Surfaces: Role of Azole Nitrogen Atoms and Dipole–Dipole Interactions

  Nataša Kovačević;Anton Kokalj

  211
  Citations

• Synergistic effect of 2-mercaptobenzimidazole and octylphosphonic acid as corrosion inhibitors for copper and aluminium – An electrochemical, XPS, FTIR and DFT study

  Dževad K. Kozlica;Anton Kokalj;Ingrid Milošev

  207
  Citations

• Density functional theory study of ATA, BTAH, and BTAOH as copper corrosion inhibitors: adsorption onto Cu(111) from gas phase.

  Anton Kokalj;Sebastijan Peljhan

  173
  Citations

• Chemistry of the interaction between azole type corrosion inhibitor molecules and metal surfaces

  Nataša Kovačević;Anton Kokalj

  172
  Citations

• Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist?

  Anton Kokalj;Matic Lozinšek;Barbara Kapun;Peyman Taheri

  166
  Citations

• Molecular modeling of organic corrosion inhibitors: Calculations, pitfalls, and conceptualization of molecule–surface bonding

  Anton Kokalj

  161
  Citations

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

  Anton Kokalj

  144
  Citations

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

  Nataša Kovačević;Ingrid Milošev;Anton Kokalj

  143
  Citations

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

  Ingrid Milošev;Nataša Kovačević;Janez Kovač;Anton Kokalj

  138
  Citations