About department

Field of Scientific Interest

Department of Theoretical Chemistry is engaged in three main research areas. Research activities of the first field are focused on developing advanced computational methods for treating electron correlation in molecules and solids. The second area covers studies on magnetic and electric properties of medium-sized systems including calculations of NMR and EPR parameters of organometallic, biologically and catalytically active substances. The objective of the third research field is combining experimental methods (X-ray and neutron structure analysis, vibrational spectroscopy by inelastic neutron scattering) with precise DFT calculations in the solid state.


  • Head of department: Ing. Štefan Varga, CSc.


International and National Projects

Development of advanced tools for calculation and interpretation of NMR and EPR spectra of heavy element compounds
(Vývoj pokročilých nástrojov na výpočet a interepretáciu NMR a EPR spektier systémov ťažkých prvkov)
Programme: VEGA 2/0116/17
Principal investigator: Dr. O. Malkin
Duration: 01/2017-12/2020
Moving relativistic quantum chemistry out of the shadow: Relativistic paramagnetic NMR
(Zviditeľniť relativistickú kvantovú chémiu: Relativistické paramagnetické NMR)
Programme: SASPRO 1536/03/02 mobility scheme “Reintegration”
Principal investigator: Dr. V. Malkin
Duration: 10/2016-12/2018
Rel-NMR-EPR – Developing new theoretical tools for prediction and interpretation of EPR and NMR parameters
(Vývoj nových teoretických nástrojov pre predikciu a interpretáciu EPR a NMR parametrov)
Programme: APVV-15-0726
Principal investigator: Dr. V. Malkin
Duration: 07/2016-06/2020
Our Astro-Chemical History
Our Astro-Chemical History
Programme: CMST COST Action CM1401
Project coordinator: Institut de Planétologie at dAstrophisique de Grenoble, France
Principal investigator from IIC: prof. RNDr. J. Noga, DrSc.
Participating countries (institutions) Austria: 1, Czech Republikc: 1, Germany: 1, Denmark: 1, Finland: 1, Hungary: 1, Ireland: 1, Italy: 1, Netherlands: 1, Slovakia: 1
Duration: 11/2014-11/2018


Selected Publications

CHERRY, Peter – KOMOROVSKÝ, S. – MALKIN, VladimírMALKINA, Oľga. Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks. In Molecular Physics, 2017, vol. 115, no. 1-2, p. 75-89. ISSN 0026-8976.

BALTRUSAITIS, J. – BUČKO, Tomáš – MICHAELS, W. – MAKKEE, M. – MUL, G. Catalytic methyl mercaptan coupling to ethylene in chabazite: DFT study of the first C-C bond formation. In Applied Catalysis B: Environmental, 2016, vol. 187, p. 195-203. ISSN 0926-3373.

BUČKO, TomᚊIMKO, František. On the structure of crystalline and molten cryolite: Insights from the ab initio molecular dynamics in NpT ensemble. In Journal of Chemical Physics, 2016, vol. 144, p. 064502-1-064502-10. ISSN 0021-9606.

BUČKO, Tomáš – LEBEGUE, S. – GOULD, T. – ÁNGYÁN, J.G. Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation. In Journal of Physics: Condensed Matter, 2016, vol. 28, no. 4, p. 045201-1-045201-13. ISSN 0953-8984.

OREŠKOVÁ, G. – CHRAPPOVÁ, J. – PUŠKELOVÁ, J. – ŠIMUNEK, J. – SCHWENDT, P. – NOGA, Jozef – GYEPES, Róbert. Synthesis, crystal structure, spectral characterization, and theoretical study of glycolato peroxido complexes of vanadium(V). In Structural Chemistry, 2016, vol. 27, no. 2, p.605-615.


Foreign Cooperating Institutions

  • Institut für Anorganische Chemie, Universität Würzburg, Germany
  • National Center for Biomolecular Research and Department of Chemistry, Faculty of Science, Masaryk University, Brno, Czech Republic
  • Forschungszentrum Karlsruhe GmbH, Institut für Nukleare Entsorgung(INE), Karlsruhe, Germany
  • Institut de Chimie Moléculaire de l’Université de Bourgogne, Laboratoire ARECO (Architecture, Réactivité, Electrochimie et Catalyse Organométalliques), Dijon, France
  • Observatoire de Grenoble, Universite Joseph Fourier, Grenoble, France
  • Institute of Chemistry, Eotvös Lorand University, Budapest, Hungary
  • Graduate School of Information Science, University of Nagoya, Nagoya, Japan
  • Jaroslav Heyrovsky Institute of Physical Chemistry of the ASCR, Prague, Czech Republic
  • Chalmers University of Technology, Gothenburg, Sweden
  • Universität für Bodenkultur, Institut für Bodenforschung, Wien, Austria