dr. Anton Kokalj @ IJS

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Dr. Anton Kokalj (nickname: Tone)

Research associate

Personal

Hobby

Born:	March 4, 1971, Postojna, Slovenia
Address:	Jozef Stefan Institute, Dept. of Physical and Organic Chemistry, Jamova 39, 1000 Ljubljana, Slovenia
Phone:	+ 386 1 4773 523
FAX:	+ 386 1 4773 811
E-mail:	tone.kokalj@ijs.si

Education

Ph.D. in Chemistry:	University of Ljubljana, Slovenia, 2000
B.Sc. in Chemistry:	University of Ljubljana, Slovenia, 1995

Scientific and professional carrer

Research Associate:	J. Stefan Institute, Ljubljana, Slovenia, 2004 – date
Senior Research Assistant:	J. Stefan Institute, Ljubljana, Slovenia, 2000 – 2004
Research Assistant:	J. Stefan Institute, Ljubljana, Slovenia, 1999 – 2000
Junior Research Assistant:	J. Stefan Institute, Ljubljana, Slovenia, 1996 – 1999

Fellowships

Postdoc fellow:

SISSA – International School for Advanced Studies, Trieste, Italy, 2000 – 2002

International cooperations

External research collaborator:	SISSA – International School for Advanced Studies, Trieste, Italy, (2003)
External research collaborator:	INFM DEMOCRITOS National Simulation Center, Trieste, Italy, (2004)

Awards

2003 –

Scientific interest

DFT (Density-Functional-Theory) electronic structure calculations of adsorption and chemical reactions of small molecules on transition metal surfaces.
Implementation of computer graphics algorithms aimed at first-principles modeling.
- Development of graphical package:
  XCrySDen – (X-window) Crystalline Structures and Densities
Development of graphical user interfaces for numerical simulation software.
- GUIB– a simple Graphical User Interface Builder
- PWgui– a PWscf's graphical user interface

Personal bibliography

My personal bibliography can be obtained from COBISS servis (clik below image):

Note: Please wait some time to download bibliography

Selected publications

Anton Kokalj, N. Bonini, S. de Gironcoli, C. Sbraccia, G. Fratesi, S. Baroni,
Methane Dehydrogenation on Rh@Cu(111): A First-Principles Study of a Model Catalyst,
J. Am. Chem. Soc., vol. 128, p. 12448–12454, 2006.
Anton Kokalj, N. Bonini, C. Sbraccia, S. de Gironcoli, S. Baroni,
Engineering the reactivity of metal catalysts : a model study of methane dehydrogenation on Rh(111),
J. Am. Chem. Soc., vol. 126, p. 16732–16733, 2004.
N. Bonini, Anton Kokalj, A. Dal Corso, S. de Gironcoli, S. Baroni,
Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces,
Phys. Rev. B, vol. 69, p. 195401-1–195401-12, 2004.
Anton Kokalj, I. Kobal, T. Matsushima,
A DFT study of the structures of N₂O adsorbed on the Pd(110) surface,
J. Phys. Chem. B, vol. 107, p. 2741–2747, 2003.
Anton Kokalj,
Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale,
Comput. Mater. Sci., vol. 28, p. 155–168, 2003.
Anton Kokalj, A. Dal Corso, S. de Gironcoli, S. Baroni,
The interaction of ethylene with perfect and defective Ag(001) surfaces,
J. Phys. Chem. B , vol. 106, p. 9839–9846, 2002.
Anton Kokalj,
XCrySDen - a new program for displaying crystalline structures and electron densities,
J. Mol. Graph. Model. vol. 17, p. 176–179, 1999.