Prof. dr. Anton Kokalj

is a computational chemist active in atomistic modeling and simulations of materials, including physicochemical processes at surfaces relevant to corrosion and heterogeneous catalysis and chemical systems, such as Li-ion battery materials. He has developed the XCrySDen package, an open-source crystalline- and molecular-structure visualization program for the display of electronic-structure properties.

More info:

Anton Kokalj, portret
Research programme: Advanced materials for low-carbon and sustainable society
Training topic: Quantum chemical modeling of materials at the atomic level

A young researcher will focus on research in atomistic materials modeling based on Density-Functional Theory (DFT) methods. A candidate may choose among several topics, ranging from modeling the state-of-the-art functional energy-related materials, modeling novel heterogeneous (electro)catalysts consisting of active metal nanoparticles on oxide supports, to modeling physicochemical processes on metal surfaces relevant to corrosion and heterogeneous catalysis.

A candidate will have the possibility to use the largest supercomputers in Europe and, optionally, to engage in the development of the XCrySDen visualizer and the PWTK scripting interface for Quantum ESPRESSO.

During the PhD training, a young researcher will be enrolled in doctoral studies at the Jožef Stefan International School, and will have the possibility to present results at various international conferences and workshops and attend additional training at summer schools abroad.

The position is suitable for an enthusiastic young researcher who wants to engage in exciting research and work in a stimulating environment with a team of other young and senior researchers.


The XCrySDen program, developed by prof. dr. Anton Kokalj, in action