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.


Selected Publications

BUČKO, Tomáš – ŠIMKO, František. Effect of alkaline metal cations on the ionic structure of cryolite melts: Ab-initio NpT MD study. In Journal of Chemical Physics, 2018, vol. 148, no. 6, p. 064501-1-064501-x.

BUČKO, Tomáš. Transition state optimization of periodic systems using delocalized internal coordinates. In Theoretical Chemistry Accounts, 2018, vol. 137, no. 12, p. 164-1-164-10.

BUČKO, Tomáš – NOVOTNÝ, Michal – ČERNUŠÁK, Ivan. On the work function of the surface Mo(0 0 1) and its temperature dependence: an ab initio molecular dynamics study. In Journal of Physics: Condensed Matter, 2018, vol. 30, no. 50, p. 505001-1-505001-8.

DRAČÍNSKÝ, Martin – BUCHTA, Michal – BUDĚŠÍNSKÝ, Miloš – VACEK-CHOCHOLOUŠOVÁ, Jana – STARÁ, Irena G. – STARÝ, Ivo – MALKINA, Oľga. Dihydrogen contacts observed by through-space indirect NMR coupling. In Chemical Science, 2018, vol. 9, no. 38, p. 7437-7446.

GALL, Marián – BUČINSKÝ, Lukáš – KOMOROVSKÝ, Stanislav. General build up of K+ basis and K2+ matrix in the diagonalization approach. Determination of Kramers configuration state functions. In International Journal of Quantum Chemistry, 2018, vol. 118, no. 16, e25638-1-e25638-16.

HAASE, Pi A. B. – REPISKÝ, Michal – KOMOROVSKÝ, Stanislav – BENDIX, Jesper – SAUER, Stephan P. A. Relativistic DFT calculations of hyperfine coupling constants in 5d hexafluorido complexes: [ReF6]2- and [IrF6]2-. In Chemistry – A European Journal, 2018, vol. 24, no. 20, p. 5124-5133.

CHALMERS, Brian A. – NEJMAN, Phillip S. – LLEWELLYN, Alice V. – FELAAR, Adrian M. – GRIFFITHS, Ben L. – PORTMAN, Eden I. – GORDON, Emma-Jane L. – FAN, Kenny J. H. – WOOLINS, J.D. – BÜHL, Michael – MALKINA, Oľga – CORDES, David B. – SLAWIN, A.M.Z. – KILIAN, Petr. A study of through-space and through-bond Jpp coupling in a rigid nonsymmetrical bis(phosphine) and its metal complexes. In Inorganic Chemistry, 2018, vol. 57, no. 6, 3387-3398.

JEREMIAS, Lukáš – NOVOTNÝ, Jan – REPISKÝ, Michal – KOMOROVSKÝ, Stanislav – MAREK, Radek. Interplay of through-bond hyperfine and substituent effects on the NMR chemical shifts in Ru(III) complexes. In Inorganic Chemistry, 2018, vol. 57, no. 15, p. 8748-8759.

KOETTGEN, Julius – SCHMIDT, Peter C. – BUČKO, Tomáš – MARTIN, Manfred. Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium-doped ceria. In Physical Review B, 2018, vol. 97, no. 2, p. 024305-1-024305-x.

KONEČNÝ, Lukáš – KÁDEK, Marius – KOMOROVSKÝ, Stanislav – RUUD, Kenneth – REPISKÝ, Michal. Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies. In Journal of Chemical Physics, 2018, vol. 149, no. 20, p. 204104-1-204104-9.

NOVOTNÝ, Jan – PŘICHYSTAL, David – SOJKA, Martin – KOMOROVSKÝ, Stanislav – NEČAS, Marek – MAREK, Radek. Hyperfine effects in ligand NMR: Paramagnetic Ru(III) complexes with 3-substituted pyridines. In Inorganic Chemistry, 2018, vol. 57, no. 2, p. 641-652.

NÝBLOVÁ, Daniela – BILLIK, Peter – NOGA, Jozef – ŠIMON, Erik – BYSTRICKÝ, Roman – ČAPLOVIČOVÁ, Mária – NOSKO, Martin. Degradation of Al4C3 due to atmospheric humidity. In JOM : Journal of the Minerals, Metals and Materials Society, 2018, vol. 70, no. 19, p. 2378-2384.

POLIAK, Peter – ŠKORŇA, Peter – KLEIN, Erik – LUKEŠ, Vladimír. Thermodynamics of radical scavenging of symmetric carotenoids and their charged species. In Food chemistry, 2018, vol. 268, no., p. 542-549.

SCHOLTZOVÁ, Eva – JANKOVIČ, Ľuboš – TUNEGA, Daniel. Stability of tetrabutylphosphonium beidellite organoclay. In Journal of Physical Chemistry C, 2018, vol. 122, no. 15, p. 8380-8389.

VARGA, Štefan. Communication: Renormalization method for infinite lattice sums revisited: Lattice sums with Bloch phase factors. In Journal of Chemical Physics, 2018, vol. 148, p. 051102-1-051102-4


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




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