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

AVILA, Gustavo** – SUNAGA, Ayaki – KOMOROVSKÝ, Stanislav – MÁTYUS, Edit. Hyperfine Rovibrational States of H+3 in a Weak External Magnetic Field. In Physical Review Letters, 2025, vol. 135, no. 4, art no. 043003. (2024: 9 – IF, Q1 – JCR, 2.856 – SJR, Q1 – SJR). ISSN 0031-9007. Dostupné na: https://doi.org/10.1103/lclp-852d

EGGER, David A. – GRUMET, Manuel – BUČKO, Tomáš**. Machine learning accelerates Raman computations from molecular dynamics for materials science. In Journal of Chemical Physics, 2025, vol. 163, no. 12, art no. 120901. (2024: 3.1 – IF, Q2 – JCR, 0.819 – SJR, Q1 – SJR). ISSN 0021-9606. Dostupné na: https://doi.org/10.1063/5.0287358

ELENI, Gianni** – SCHOLTZOVÁ, Eva – TYROLOGOU, Pavlos – COUTO, Nazaré – POSPÍŠIL, Miroslav – PAPOULIS, Dimitrios – KOUKOUZAS, Nikolaos. Nanotubular clay minerals for simultaneous sorption of pesticides and PFCAs: a molecular simulation study. In Integrated Environmental Assessment and Management, 2025, vol. 21, no. 6, p. 1403-1415. (2024: 8.4 – IF, Q1 – JCR, 0.936 – SJR, Q1 – SJR). ISSN 1551-3777. Dostupné na: https://doi.org/10.1093/inteam/vjae038

GIANNI, Eleni – POSPÍŠIL, Miroslav – SCHOLTZOVÁ, Eva**. Halloysite as a carrier/sorbent of diclofenac: A molecular simulations study. In Surfaces and interfaces, 2025, vol 70, art no. 106710. (2024: 6.3 – IF, Q1 – JCR, 1.036 – SJR, Q1 – SJR). ISSN 2468-0230. Dostupné na: https://doi.org/10.1016/j.surfin.2025.106710

HUYNH, Thanh-Nam – MOUNSSEF JR., Bassim – SHARAPA, Dmitry I. – STUDT, Felix* – BUČKO, Tomáš**. Anharmonic Correction to the Adsorption Free Energy of Oxygen-Containing Intermediates on Pt(111) by Machine-Learned Force Field-Based Thermodynamic Integrations. In Journal of Physical Chemistry C, 2025, vol. 129, no. 37, p. 16742-16755. (2024: 3.2 – IF, Q3 – JCR, 0.914 – SJR, Q1 – SJR). ISSN 1932-7447. Dostupné na: https://doi.org/10.1021/acs.jpcc.5c03465

MALKINA, Oľga** – BÜHL, Michael – CHALMERS, A. – KOMOROVSKÝ, Stanislav. Investigation of the effect of solvation on 1J(Metal–P) spin–spin coupling. In Physical Chemistry Chemical Physics, 2025, vol. 27, p. 3574-3582. (2024: 2.9 – IF, Q2 – JCR, 0.698 – SJR, Q2 – SJR). ISSN 1463-9076. Dostupné na: https://doi.org/10.1039/d4cp04594g

REPISKÝ, Michal** – KOMOROVSKÝ, Stanislav** – KONECNY, Lukas – KADEK, Marius – MOITRA, Torsha – JOOSTEN, Marc – MIŠENKOVÁ, Debora – VIKHAMAR-SANDBERG, Rasmus – KAUPP, Martin – RUUD, Kenneth – MALKINA, Oľga – MALKIN, Vladimír. X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency. In Journal of Physical Chemistry A.Molecules, spectroscopy, kinetics, environment, and general theory, 2025, vol. 129, no. 34, p. 7980-7998. (2024: 2.8 – IF, Q2 – JCR, 0.634 – SJR, Q2 – SJR). ISSN 1089-5639. Dostupné na: https://doi.org/10.1021/acs.jpca.5c02990

SKLADANOVÁ, Katarína – BUČKO, Tomáš**. Adsorption of benzene on graphene studied by ML-accelerated ab-initio molecular dynamics simulations. In Journal of Chemical Physics, 2025, vol. 163, no. 12, art no. 124703. (2024: 3.1 – IF, Q2 – JCR, 0.819 – SJR, Q1 – SJR). ISSN 0021-9606. Dostupné na: https://doi.org/10.1063/5.0280806

ŠKORŇA, Peter** – JANKOVIČ, Ľuboš – SCHOLTZOVÁ, Eva – TUNEGA, Daniel. Perchlorate and periodate adsorption by tetrahexylphosphonium-modified beidellite clay. In Journal of Molecular Structure, 2025, vol. 1349, art no. 143771. (2024: 4.7 – IF, Q2 – JCR, 0.628 – SJR, Q2 – SJR). ISSN 0022-2860. Dostupné na: https://doi.org/10.1016/j.molstruc.2025.143771

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