K3-en / Kokalj


Dr. ANTON KOKALJ, Chief scientist ( 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




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

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

Research interests

Dr. Kokalj is active in computational chemistry and materials science. His expertise involves modeling physicochemical processes at surfaces relevant to corrosion and heterogeneous catalysis. His primary research field is related to DFT (Density-Functional-Theory) electronic-structure calculations of materials surfaces and phenomena thereon. He also explored other chemical systems, such as Li-battery materials, inorganic molecular crystals, organometallic complexes, and hydrogen-bonded systems.

He is also active in scientific programming and is involved in implementing computer algorithms aimed at molecular modeling. This activity includes the development of open-source software under the GPL license. In particular:

  • XCrySDen(X-window) Crystalline Structures and Densities. XCrySDen is a crystalline- and molecular-structure visualization program for displaying electronic-structure properties.

  • Interfaces for Quantum-ESPRESSO:

Professional career

  • 2020 – present: chief scientist, Jožef Stefan Institute (JSI)

  • 2009 – 2020: senior research associate, JSI
  • 2004 – 2009: research associate, JSI
  • 1996 – 2004: various (junior) research positions, JSI
  • 1996: employed at JSI

Foreign research fellowships


Scientific activity

  • Author of 122 scientific papers published in international journals and 3 independent scientific chapters in a monograph
  • Over 43,100 citations, H-index=44 (Google Scholar, January 2024)

  • Author of 25 invited talks at international conferences and workshops
  • Author of 35 invited talks at foreign universities
  • Principal investigator of two projects funded by a national agency and one European project
  • Referee for more than 20 scientific journals (including J. Am. Chem. Soc., J. Phys. Chem. C, PCCP, J. Chem. Phys.) and for 3 international funding agencies
  • Member of the 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 Google Scholar.

Selected Publications