O oddelení

Oddelenie teoretickej chémie sa zaoberá tromi hlavnými oblasťami výskumu. Prvá oblasť sa venuje vývoju programového balíka ReSpect (respectprogram.org) určeného na výpočty a analýzu magnetických a elektrických vlastností systémov obsahujúcich ťažké prvky so zahrnutím relativistických efektov. Toto napríklad zahŕňa výpočty NMR a EPR parametrov organokovov, biologicky a katalyticky aktívnych látok. Cieľom druhého výskumného smeru je kombinovanie experimentálnych metód (napr. Rtg-metódy a FTIC spektroskopie) s presnými DFT výpočtami v tuhej fáze aby sa získali nové informácie o fyzikálnochemických a mechanických vlastnostiach hybridných nanomateriálov (napr. organoílov). Výskumné aktivity tretej oblasti sú zamerané na vývoj moderných výpočtových metód, ktoré sa zaoberajú elektrónovou koreláciou v molekulách a tuhých látkach.

• Vedúci oddelenia: Mgr. Stanislav Komorovský, PhD.

Vybrané publikácie

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

Národné a medzinárodné projekty

Spolupráca so zahraničnými inštitúciami

• Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT – The Arctic University of Norway, Tromsø, Nórsko
• CEITEC – Central European Institute of Technology, Faculty of Science, Masaryk University, Brno, Česká republika
• Center of Polymer Systems, University Institute, Tomas Bata University in Zlín, Zlín, Česká republika
• School of Chemistry, St Andrews University, St Andrews, Spojené kráľovstvo
• ICMUB Institut de Chimie Moléculaire de l’Université de Bourgogne, Dijon, Francúzsko
• Quantum Chemistry, Institute of Chemistry, Technische Universität Berlin, Berlín, Nemecko
• Chemistry of Materials, Paris-Lodron-University Salzburg, Salzburg, Rakúsko
• Paul Sabatier University – Toulouse III – Laboratoire de Chimie et Physique Quantiques, Toulouse, Francúzsko
• Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Krakow, Poľsko
• Charles University, Faculty of Mathematics and Physics, Department of Chemical Physics and Optics, Praha, Česká republika
• University of Patras,  Department  of  Geology, Patras, Grécko
• Justus-Liebig University Giessen, Institute of Soil Science and Soil Conservation, Giessen, Nemecko