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Anton Kokalj

Senior research associate
Physical and Organic Chemistry
Jozef Stefan Institute


"Dr. ANTON KOKALJ Ph. D. in Chemistry (2000), University of Ljubljana, Slovenia. His awards are 2003 – The Jozef Stefan Golden Emblem Prize Award 2012 – Pregl Award for important scientific achievements."

Research Interest

Computational chemistry, Implementation of computer graphics algorithms aimed at first-principles modeling, Development of interfaces for simulation software (interfaces for Quantum-ESPRESSO)


  • Kokalj A, Dominko R, Mali G, Meden A, Gaberscek M, Jamnik J. Beyond One-Electron Reaction in Li Cathode Materials: Designing Li2Mn x Fe1-x SiO4. Chemistry of Materials. 2007 Jul 24;19(15):3633-40.

  • Kokalj A. XCrySDen—a new program for displaying crystalline structures and electron densities. Journal of Molecular Graphics and Modelling. 1999 Aug 31;17(3):176-9.

  • Kokalj A. Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale. Computational Materials Science. 2003 Oct 31;28(2):155-68.

  • Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of physics: Condensed matter. 2009 Sep 1;21(39):395502.

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