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: Mgr. Stanislav Komorovský, PhD.


Selected Publications

BORA, Pankaj L. – NOVOTNÝ, Jan – RUUD, Kenneth – KOMOROVSKÝ, Stanislav – MAREK, Radek. Electron-spin structure and metal-ligand bonding in open-shell systems from relativistic EPR and NMR: A case study of square-planar iridium catalysts. In Journal of Chemical Theory and Computation, 2019, vol. 15, no. 1, p. 201-214. (2018: 5.313 – IF)

CASTRO, Abril C. – FLIEGL, Heike – CASCELLA, Michele – HELGAKER, Trygve – REPISKÝ, Michal – KOMOROVSKÝ, Stanislav – ÁNGELES MEDRANO, María – QUIROGA, Adoración G. – SWART, Marcel. Four-component relativistic 31P NMR calculations for trans-platinum(II) complexes: importance of the solvent and dynamics in spectral simulations. In Dalton Transactions, 2019, vol. 48, no. 23, p. 8076-8083. (2018: 4.052 – IF)

CHEHAIBOU, Bilal – BADAWI, Michael – BUČKO, Tomáš – BAZHIROV, Timur – ROCCA, Dario. Computing RPA adsorption entyhalpies by machine learning thermodynamic perturbation theory. In Journal of Chemical Theory and Computation, 2019, vol. 15, no. 11, p. 6333-6342. (2018: 5.313 – IF)

KOMOROVSKÝ, Stanislav – CHERRY, Peter – REPISKÝ, Michal. Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems. In Journal of Chemical Physics, 2019, vol. 151, no. 18, p. 184111-1-184111-14. (2018: 2.997 – IF)

KONEČNÝ, Lukáš – REPISKÝ, Michal – RUUD, Kenneth – KOMOROVSKÝ, Stanislav. Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations. In Journal of Chemical Physics, 2019, vol. 151, no. 19, p. 194112-1-194112-14. (2018: 2.997 – IF)

REY, Jérôme – GOMEZ, Axel – RAYBAUD, Pascal – CHIZALLET, Céline – BUČKO, Tomáš. On the origin of the difference between type A and type B skeletal isomerization of alkanes catalyzed by zeolites: The crucial input of ab initio molecular dynamics. In Journal of Catalysis, 2019, vol. 373, p. 361-373. (2018: 7.723 – IF)

REY, Jérôme – RAYBAUD, Pascal – CHIZALLET, Céline – BUČKO, Tomáš. Competition of secondary versus tertiary carbenium routes for the type B isomerization of alkenes over acid zeolites quantified by ab initio molecular dynamics simulations. In ACS Catalysis, 2019, vol. 9, no. 11, p. 9813-9828. (2018: 12.221 – IF)

ROCCA, Dario – DIXIT, Anant – BADAWI, Michael – LEBÈGUE, Sébastien – GOULD, Tim – BUČKO, Tomáš. Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties. In Physical Review Materials, 2019, vol. 3, no. 4, art. no. 040801, p. 1-6. (2018: 2.926 – IF)

SCHOLTZOVÁ, Eva – TUNEGA, Daniel. Density functional theory study of the stability of the tetrabutylphosphonium and tetrabutylammonium montmorillonites. In Clay Minerals, 2019, vol. 54, no. 1, p. 41-48. (2018: 1.787 – IF)

ZIMOWSKA, Malgorzata – GURGUL, J. – SCHOLTZOVÁ, Eva – SOCHA, Robert P. – PÁLKOVÁ, Helena – LITYNSKA-DOBRZYNSKA, L. – MORKZYCKI, Lukasz – LATKA, K. A precursor approach for the development of lace-like Fe2O3 nanocrystallites triggered by pressure dependent nucleation and growth of akaganeite over clay based composites for toluene combustion. In Journal of Physical Chemistry C, 2019, vol. 123, no. 43, p. 26236-26250. (2018: 4.309 – IF)


International and National Projects

Spin Coupling Advanced Level Perception
(Percepcia spinovej interakcie na pokročilej úrovni)
Programme: APVV SK-FR-19-0001
Principal investigator: Dr. O. Malkin
Partner: Institute of Molecular Chemistry of the University of Burgundy, France
Duration: 01/2020-12/2021
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
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



Foreign Cooperating Institutions

  • Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT – The Arctic University of Norway, Tromsø, Norway
  • CEITEC – Central European Institute of Technology, Faculty of Science, Masaryk University, Brno, Czech Republic
  • Center of Polymer Systems, University Institute, Tomas Bata University in Zlín, Zlín, Czech Republic
  • School of Chemistry, St Andrews University, St Andrews, United Kingdom
  • ICMUB Institut de Chimie Moléculaire de l’Université de Bourgogne, Dijon, France
  • Quantum Chemistry, Institute of Chemistry, Technische Universität Berlin, Berlin, Germany
  • Chemistry of Materials, Paris-Lodron-University Salzburg, Salzburg, Austria
  • Paul Sabatier University – Toulouse III – Laboratoire de Chimie et Physique Quantiques, Toulouse, France
  • Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Krakow, Poland
  • Charles University, Faculty of Mathematics and Physics, Department of Chemical Physics and Optics, Praha, Czech Republic
  • University of Patras,  Department  of  Geology, Patras, Greece
  • Justus-Liebig University Giessen, Institute of Soil Science and Soil Conservation, Giessen, Germany