K3-en / Kokalj



Dr. ANTON KOKALJ, Senior research associate ( Slovensko )

( also known as Tone Kokalj )



Department of Physical and Organic Chemistry
Jožef Stefan Institute
Jamova 39, 1000 Ljubljana, Slovenia


+386 1 4773 523


+386 1 4773 822


tone.kokalj at ijs.si

Researcher ID



  • Ph. D. in Chemistry (2000), University of Ljubljana, Slovenia

  • B. Sc. in Chemistry (1995), University of Ljubljana, Slovenia

Research interests

  • Computational chemistry:
    • Adsorption and chemical reactions on transition metal surfaces (epoxidation of ethylene, dehydrogenation of methane, decomposition of N2O)

    • Organic corrosion inhibitors (mainly azoles)
    • Novel cathode materials for Li-ion batteries (silicates, e.g., Li2Fe1-xMnxSiO4)

  • Implementation of computer graphics algorithms aimed at first-principles modeling:
    • Development of visualization package: XCrySDen – (X-window) Crystalline Structures and Densities

  • Development of interfaces for simulation software (interfaces for Quantum-ESPRESSO):

    • PWgui – PWscf Graphical User Interface

    • PWTK – PWscf ToolKit

Professional career

  • 2009 – present: senior research associate, Jožef Stefan Institute (JSI)
  • 2004 – 2009: research associate, JSI
  • 1996 – 2004: various (junior) research positions, JSI
  • 1996: employed at JSI

Foreign research fellowships


Scientific activity

  • Author of 90 scientific papers published in international journals and 2 independent scientific chapters in a monograph
  • 15650 citations, H-index=30 (ISI Web of Science, September 2019)
  • Author of 20 invited talks at international conferences and workshops
  • Author of 33 invited talks at foreign universities
  • Principal investigator of 2 projects funded by national agency
  • Referee for more than 20 scientific journals (including J. Am. Chem. Soc., J. Phys. Chem. C, PCCP, J. Chem. Phys.) and for 2 international funding agencies
  • Member of editorial board for 2 scientific journals

Personal bibliography

  • Personal bibliography can be obtained from Cobiss.si (click and wait a bit), while publication list is also accessible on ResearcherID.

Selected Publications