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

AMSLER, Jonas** – PLESSOW, Philipp N. – STUDT, Felix – BUČKO, Tomáš**. Anharmonic correction to adsorption free energy from DFT-based MD using thermodynamic integration. In Journal of Chemical Theory and Computation, 2021, vol. 17, no. 2, p. 1155-1169. (2020: 6.006 – IF, Q1 – JCR) https://doi.org/10.1021/acs.jctc.0c01022

BOJE, Astrid – TAIFAN, William E. – STRÖM, Henrik – BUČKO, Tomáš – BALTRUSAITIS, Jonas – HELLMAN, Anders**. First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO. In Catalysis Science and Technology, 2021, vol. 11, no. 20, p. 6682-6693. (2020: 6.119 – IF, Q2 – JCR) https://doi.org/10.1039/d1cy00419k

CASIER, Bastien – CHAGAS DA SILVA, Mauricio – BADAWI, Michael – PASCALE, Fabien – BUČKO, Tomáš – LEBèGUE, Sébastien – ROCCA, Dario**. Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids. In Journal of Computational Chemistry, 2021, vol. 42, no. 20, p. 1390-1401. (2020: 3.376 – IF, Q2 – JCR) https://doi.org/10.1002/jcc.26550

DESMARAIS, Jacques K.** – KOMOROVSKÝ, Stanislav – FLAMENT, Jean-Pierre – ERBA, Alessandro. Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories. In Journal of Chemical Physics, 2021, vol. 154, no. 20, p. 204110-1-204110-15. (2020: 3.488 – IF, Q1 – JCR) https://doi.org/10.1063/5.0051447

GEŠVANDTNEROVÁ, Monika** – ROCCA, Dario – BUČKO, Tomáš**. Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory. In Journal of Catalysis, 2021, vol. 396, p. 166-178. (2020: 7.920 – IF, Q1 – JCR) https://doi.org/10.1016/j.jcat.2021.02.011

JANKOVIČ, Ľuboš** – ŠKORŇA, PeterMORENO RODRÍGUEZ, DanielSCHOLTZOVÁ, Eva – TUNEGA, Daniel. Preparation, characterization and adsorption properties of tetraalkylphosphonium organobeidellites. In Applied Clay Science, 2021, vol. 204, p. 105989-1-105989-10. (2020: 5.467 – IF, Q1 – JCR) https://doi.org/10.1016/j.clay.2021.105989

NOVOTNÝ, Jan* – JEREMIAS, Lukáš* – NIMAX, Patrick – KOMOROVSKÝ, Stanislav – HEINMAA, Ivo – MAREK, Radek**. Crystal and substituent effects on paramagnetic NMR shifts in transition-metal complexes. In Inorganic Chemistry, 2021, vol. 60, no. 13, p. 9368-9377. (2020: 5.165 – IF, Q1 – JCR) https://doi.org/10.1021/acs.inorgchem.1c00204

SCHOLTZOVÁ, Eva**. Insight into the structure of TMA-hectorite: A theoretical approach. In MINERALS-BASEL, 2021, vol. 11, no. 5, p. 505-1-505-11. (2020: 2.644 – IF, Q2 – JCR) https://doi.org/10.3390/min11050505


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