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

KOMOROVSKÝ, Stanislav. Relativistic Theory of EPR and (p)NMR. In Comprehensive Computational Chemistry. Vol. 3.Relativistic Effects and the Chemistry of Heavy Elements. 1. vyd. – Oxford: Elsevier, 2024, pp. 280–314. https://doi.org/10.1016/B978-0-12-821978-2.00098-2

BASHIR, Sanam** – TUNEGA, Daniel – SCHOLTZOVÁ, Eva. Mechanical properties of pristine smectite clay minerals and clay-polymer hybrids studied by density functional theory. In Clays and Clay Minerals, 2024, vol. 72, no. e28, p. 1-9. (2023: 2 – IF, Q2 – JCR, 0.367 – SJR, Q2 – SJR). https://doi.org/10.1017/cmn.2024.31

GEŠVANDTNEROVÁ, Monika – RAYBAUD, Pascal – CHIZALLET, Céline** – BUČKO, Tomáš**. Importance of dynamic effects in isobutanol to linear butenes conversion catalyzed by acid zeolites assessed by AIMD. In ACS Catalysis, 2024, vol. 14, no. 10, pp. 7478-7491. (2023: 11.3 – IF, Q1 – JCR, 3.847 – SJR, Q1 – SJR). https://doi.org/10.1021/acscatal.4c00736

GRUMET, Manuel – VON SCARPATETTI, Clara – BUČKO, Tomáš** – EGGER, David A.*. Delta machine learning for predicting dielectric properties and Raman spectra. In Journal of Physical Chemistry C, 2024, vol. 128, no. 15, pp. 6464-6470. (2023: 3.3 – IF, Q2 – JCR, 0.957 – SJR, Q1 – SJR). https://doi.org/10.1021/acs.jpcc.4c00886

HERZOG, Basile – GALLO, Alejandro – HUMMEL, Felix – BADAWI, Michael – BUČKO, Tomáš** – LEBèGUE, Sébastien – GRÜNEIS, Andreas** – ROCCA, Dario*. Coupled cluster finite temperature simulations of periodic materials via machine learning. In npj Computational Materials, 2024, vol. 10, art no. 68. (2023: 9.4 – IF, Q1 – JCR, 2.447 – SJR, Q1 – SJR). https://doi.org/10.1038/s41524-024-01249-y

MATEJDES, Marián** – ŠKORŇA, Peter – SLANÝ, Michal – KLEMENT, Róbert – BUJDÁK, Juraj – KAWAMATA, Jun – BREU, Josef. Excimer formation in a 2D confined space. In Materials Today Chemistry, 2024, vol. 42, art no. 102436. (2023: 6.7 – IF, Q1 – JCR, 1.239 – SJR, Q1 – SJR). https://doi.org/10.1016/j.mtchem.2024.102436

MATUSIK, Jakub** – SCHOLTZOVÁ, Eva – LIS, Kinga – MARZEC, Mateusz. Induced π–complexation properties of smectites impregnated by Ni, Cu and Ag transition metals: The highly efficient styrene uptake. In Applied Surface Science, 2024, vol. 675, art no. 160999. (2023: 6.3 – IF, Q1 – JCR, 1.21 – SJR, Q1 – SJR). https://doi.org/10.1016/j.apsusc.2024.160999

MICHALSKA, Monika** – PAVLOVSKY, Jiri – SCHOLTZOVÁ, Eva* – ŠKORŇA, Peter – MATEJKA, Vlastimil – BOCHENEK, Kamil – JAIN, Amrita – CHIDA, Koki – YOSHII, Takeharu – NISHIHARA, Hirotomo. A facile approach for fabricating g-C3N4-based materials as metal-free photocatalysts. In Results in Engineering, 2024, vol. 24, art no. 103109. (2023: 6.0 – IF, Q1 – JCR, 0.794 – SJR, Q1 – SJR). https://doi.org/10.1016/j.rineng.2024.103109

NOVOTNY, Jan – KOMOROVSKÝ, Stanislav** – MAREK, Radek**. Paramagnetic Effects in NMR Spectroscopy of Transition-Metal Complexes: Principles and Chemical Concepts. In Accounts of chemical research. Reviews, 2024, vol. 57, no. 10, pp. 1467−1477. (2023: 16.4 – IF, Q1 – JCR, 5.948 – SJR, Q1 – SJR). https://doi.org/10.1021/acs.accounts.3c00786

O’LEARY, Willis – GRUMET, Manuel – KAISER, Waldemar – BUČKO, Tomáš – RUPP, Jennifer L. M.** – EGGER, David A.**. Rapid characterization of point defects in solid-state ion conductors using Raman spectroscopy, machine-learning force fields, and atomic Raman tensors. In Journal of the American Chemical Society, 2024, vol. 146, no. 39, p. 5314-5323. (2023: 14.4 – IF, Q1 – JCR, 5.489 – SJR, Q1 – SJR). https://doi.org/10.1021/jacs.4c07812

REY, Jérôme – CHIZALLET, Céline** – ROCCA, Dario – BUČKO, Tomáš** – BADAWI, Michael*. Reference-quality free energy barriers in catalysis from machine learning thermodynamic perturbation theory. In Angewandte Chemie, 2024, vol. 63, no. 6, art no. e202312392. (2023: 16.1 – IF, Q1 – JCR, 5.3 – SJR, Q1 – SJR). https://doi.org/10.1002/anie.202312392

ŠKORŇA, Peter** – BASHIR, Sanam – SCHOLTZOVÁ, Eva – TUNEGA, Daniel. Model study on potential removal of toxic Se(VI) by organically modified montmorillonite. In Computational and Theoretical Chemistry, 2024, vol. 1242, art no. 114939. (2023: 3 – IF, Q3 – JCR, 0.405 – SJR, Q2 – SJR). https://doi.org/10.1016/j.comptc.2024.114939

YOSHII, Takeharu** – NISHIKAWA, Ginga – PRASAD, Viki Kumar – SHIMIZU, Shunsuke – KAWAGUCHI, Ryo – TANG, Rui – CHIDA, Koki – SATO, Nobuhiro – SAKAMOTO, Ryota – TAKATANI, Kouhei – MORENO, Daniel – ŠKORŇA, Peter – SCHOLTZOVÁ, Eva – SZILAGYI, Robert** – NISHIHARA, Hirotomo**. Quantitative and qualitative analysis of nitrogen species in carbon at the ppm level. In Chem, 2024, vol. 10, no. 8, p. 2450-2463. (2023: 19.1 – IF, Q1 – JCR, 6.556 – SJR, Q1 – SJR). https://doi.org/10.1016/j.chempr.2024.03.029

International and National Projects

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