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Dr. ANTON KOKALJ, Chief scientist ( )

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( also known as Tone Kokalj )

Education

• 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:

  • PWTK – PWscf ToolKit. PWTK is a Tcl scripting interface for Quantum-ESPRESSO.

  • PWgui – PWscf graphical user interface. PWgui is a GUI input builder for Quantum-ESPRESSO codes.

  • QE-modes – A major Emacs mode for editing PWTK scripts and Quantum ESPRESSO input files.

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

• 2000 – 2002: Postdoctoral fellow at International School for Advanced Studies (SISSA), Italy

• 2003 – 2004: External researcher at DEMOCRITOS Simulation Center and SISSA, Italy

• 2006: Visiting researcher at DEMOCRITOS outpost at Elettra Synchrotron, Italy

• Catalysis Research Center @ Hokkaido University (Sapporo) and AIST Nanosystem Research Institute (Tsukuba), Japan (3 months in period from 2001 to 2011)

Awards

• 2003 – The Jozef Stefan Golden Emblem Prize Award

• 2012 – Pregl Award for important scientific achievements

• 2017 - Zois Certificate of Recognition

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