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

YU, Wei – YOSHII, Takeharu – AZIZ, Alex – TANG, Rui – PAN, Zheng-Ze – INOUE, Kazutoshi – KOTANI, Motoko – TANAKA, Hideki – SCHOLTZOVÁ, Eva – TUNEGA, Daniel – NISHINA, Yuta – NISHIOKA, Kiho – NAKANISHI, Shuji – ZHOU, Yi – TERASAKI, Osamu – NISHIHARA, Hirotomo. Edge-Site-Free and Topological-Defect-Rich Carbon Cathode for High-Performance Lithium-Oxygen Batteries. In Advanced Science, 2023, vol. 10, art. no. 2300268-1-2300268-10. (2022: 15.1 – IF, Q1 – JCR, 4.086 – SJR, Q1 – SJR). https://doi.org/10.1002/advs.202300268

MORENO RODRÍGUEZ, Daniel – GIANNI, Eleni – POSPÍŠIL, Miroslav – SCHOLTZOVÁ, Eva. Is Imogolite a suitable adsorbent agent for the herbicides like diuron and atrazine? In Journal of Molecular Liquids, 2023, vol. 38, art. no. 121732-1-121732-12. (2022: 6 – IF, Q1 – JCR, 0.914 – SJR, Q1 – SJR, karentované – CCC).  https://doi.org/10.1016/j.molliq.2023.121732

MURÁTH, Szabolcs – DVORNÍKOVÁ, Natálie – MORENO RODRÍGUEZ, Daniel – NOVOTNÝ, Radek – POSPÍŠIL, Miroslav – URBANOVÁ, Martina – BRUS, Jiří – KOVANDA, František**. Intercalation of atorvastatin and valsartan into Mg-Al layered double hydroxide host using a restacking procedure. In Applied Clay Science, 2023, vol. 231, p. 106717-1-106717-12. (2022: 5.6 – IF, Q1 – JCR, 0.985 – SJR, Q1 – SJR).  https://doi.org/10.1016/j.clay.2022.106717

PIKULOVÁ, Petra – MISENKOVA, Debora – MAREK, Radek – KOMOROVSKÝ, Stanislav – NOVOTNÝ, Jan. Quadratic Spin – Orbit Mechanism of the Electronic g-Tensor. In Journal of Chemical Theory and Computation, 2023, vol. 19, iss. 6, pp. 1765-1776. (2022: 5.5 – IF, Q1 – JCR, 1.665 – SJR, Q1 – SJR). https://doi.org/10.1021/acs.jctc.2c01213

AMSLER, Jonas** – PLESSOW, Philipp N. – STUDT, Felix – BUČKO, Tomáš**. Anharmonic Correction to Free Energy Barriers from DFT-Based Molecular Dynamics Using Constrained Thermodynamic Integration. In Journal of Chemical Theory and Computation, 2023, vol.19, iss. 9, pp. 2455-2468. (2022: 5.5 – IF, Q1 – JCR, 1.665 – SJR, Q1 – SJR). https://doi.org/10.1021/acs.jctc.3c00169

ZHANG, Lutao – CHRISTIE, Francesca A. – TARCZA, Anna E. – LANCASTER, Helena G. – TAYLOR, Laurence J. – BÜHL, Michael – MALKINA, Oľga – DEREK WOOLLINS, J. – CARPENTER-WARREN, Cameron L. – CORDES, David B. – SLAWIN, Alexandra M. Z. – CHALMERS, Brian A.** – KILIAN, Petr**. Phosphine and Selenoether peri-Substituted Acenaphthenes and Their Transition-Metal Complexes: Structural and NMR Investigations. In Inorganic Chemistry, 2023, vol. 62, iss. 39, pp. 16084-16100. (2022: 4.6 – IF, Q1 – JCR, 0.997 – SJR, Q1 – SJR). : https://doi.org/10.1021/acs.inorgchem.3c02255

JAYKHEDKAR, Namrata** – BYSTRICKÝ, Roman – SÝKORA, Milan – BUČKO, Tomáš**. How the Temperature and Composition Govern the Structure and Band Gap of Zr-Based Chalcogenide Perovskites: Insights from ML Accelerated AIMD. In Inorganic Chemistry, 2023, vol. 62, iss. 31, pp. 12480-12492. (2022: 4.6 – IF, Q1 – JCR, 0.997 – SJR, Q1 – SJR). https://doi.org/10.1021/acs.inorgchem.3c01696

MADEJOVÁ, Jana** – BARLOG, Martin – SLANÝ, Michal – BASHIR, Sanam – SCHOLTZOVÁ, Eva – TUNEGA, Daniel – JANKOVIČ, Ľuboš. Advanced materials based on montmorillonite modified with poly(ethylenimine) and poly(2-methyl-2-oxazoline): Experimental and DFT study. In Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2023, vol. 659, art. no. 130784. (2022: 5.2 – IF, Q2 – JCR, 0.792 – SJR, Q1 – SJR). https://doi.org/10.1016/j.colsurfa.2022.130784

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