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

HRICOVÍNI, Michal – ASHER, James Richard – HRICOVÍNI, Miloš**. Photochemical anti-syn isomerization around the -N-N=bond in heterocyclic imines. In RSC Advances, 2020, vol. 10, no. 10, p. 5540-5550.

KOMOROVSKÝ, Stanislav** – JAKUBOWSKA, Katarzyna – ŚWIDER, Paweł – REPISKÝ, Michal – JASZUŃSKI, Michal**. NMR spin-spin coupling constants derived from relativistic four-component DFT theory – Analysis and visualization. In Journal of Physical Chemistry A.Molecules, spectroscopy, kinetics, environment, and general theory, 2020, vol. 124, no. 25, p. 5157-5169.

REPISKÝ, Michal** – KOMOROVSKÝ, Stanislav** – KÁDEK, Marius – KONEČNÝ, Lukáš – EKSTRÖM, Ulf – MALKIN, Elena – KAUPP, Martin – RUUD, Kenneth – MALKINA, OľgaMALKIN, Vladimír. ReSpect: Relativistic spectroscopy DFT program package. In Journal of Chemical Physics, 2020, vol. 152, no. 18, p. 184101-1-184101-36.

REY, Jérôme – BIGNAUD, Charles – RAYBAUD, Pascal – BUČKO, Tomáš** – CHIZALLET, Céline**. Dynamic features of transition states for beta-scission reactions of alkenes over acid zeolites revealed by AIMD simulations. In Angewandte Chemie, 2020, vol. 59, no. 43, p. 18938-18942.

SCHOLTZOVÁ, Eva**. Computational modeling of nanoclays. In Micro & Nano Technologies Series: Clay Nanoparticles.Properties and Applications. Netherlands, Elsevier, 2020, p. 139-166.

SCHOLTZOVÁ, Eva** – TUNEGA, Daniel**. Prediction of mechanical properties of grafted kaolinite – A DFT study. In Applied Clay Science, 2020, vol. 193, p. 105692-1-105692-7.

SILVA, Manoj – BARCAUSKAITE, Karolina – DRAPANAUSKAITE, Donata – TIAN, Huijie – BUČKO, Tomáš – BALTRUSAITIS, Jonas**. Relative humidity facilitated urea particle reaction with salicylic acid: A combined in situ spectroscopy and DFT study. In ACS Earth and Space Chemistry, 2020, vol. 4, no. 7, p. 1018-1028.

VÍCHA, Jan – NOVOTNÝ, Jan – KOMOROVSKÝ, Stanislav – STRAKA, Michal** – KAUPP, Martin** – MAREK, Radek**. Relativistic heavy-neighbor-atom effects on NMR shifts: Concepts and trends across the periodic table. In Chemical Reviews, 2020, vol.120, p. 7065-7103.


International and National Projects

DKS-pNMR – Development of tools for advanced analysis and prediction of parameters of EPR, NMR and pNMR spectra of complex systems containing heavy elements
(Vývoj nástrojov pre pokročilú analýzu a predikciu parametrov spektier EPR, NMR a pNMR komplexných systémov obsahujúcich ťažké prvky)
Programme: APVV
Principal investigator: Dr. O. Malkin
Duration: 07/2020-06/2024
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



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