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

CUYACOT, BJR. – NOVOTNÝ, Jn – BERGER, RJF – KOMOROVSKÝ, S** – MAREK, Radek**. Relativistic spin-orbit electronegativity and the chemical bond between a heavy atom and a light atom. In Chemistry -A European Journal, 2022, vol. 28, no. 24, art. no. e202200277. (2021: 5.020 – IF, Q2 – JCR, 1.343 – SJR, Q1 – SJR). https://doi.org/10.1002/chem.202200277

GEŠVANDTNEROVÁ, M** – BUČKO, T** – RAYBAUD, P** – CHIZALLET, C**. Monomolecular mechanisms of isobutanol conversion to butenes catalyzed by acidic zeolites: Alcohol isomerization as a key to the production of linear butenes. In Journal of Catalysis, 2022, vol. 413, p. 786-802. (2021: 8.047 – IF, Q1 – JCR, 1.936 – SJR, Q1 – SJR). https://doi.org/10.1016/j.jcat.2022.07.025

GIANNI, E** – MORENO RODRÍGUEZ, D** – JANKOVIČ, Ľ – SCHOLTZOVÁ, E – POSPÍŠIL, M. How herbicides like atrazine and diuron interact with the spiral halloysite structure. In Journal of Environmental Chemical Engineering, 2022, vol. 10, no. 6, art. no. 108785. (2021: 7.968 – IF, Q1 – JCR, 1.042 – SJR, Q1 – SJR). https://doi.org/10.1016/j.jece.2022.108785

HERZOG, B – DA SILVA, MC – CASIER, B – BADAWI, M – PASCALE, F – BUČKO, T** – LEBèGUE, S – ROCCA, D**. Assessing the accuracy of machine learning thermodynamic perturbation theory: Density functional theory and beyond. In Journal of Chemical Theory and Computation, 2022, vol. 18, no. 3, p. 1382-1394. (2021: 6.578 – IF, Q1 – JCR, 1.619 – SJR, Q1 – SJR). https://doi.org/10.1021/acs.jctc.1c01034

HRICOVÍNI, M – ASHER, JR – HRICOVÍNI, M**. A study of the photochemical behaviour and relaxation mechanisms of anti-syn isomerisation around quinazolinone -N-N=bonds. In RSC Advances, 2022, vol. 12, no. 42, p. 27442-27452. (2021: 4.036 – IF, Q2 – JCR, 0.667 – SJR, Q1 – SJR). ISSN 2046-2069. Dostupné na: https://doi.org/10.1039/d2ra04529j

JAYKHEDKAR, N – BYSTRICKÝ, R – SÝKORA, M – BUČKO, T**. Understanding the structure-band gap relationship in SrZrS3 at elevated temperatures: a detailed NPT MD study. In Journal of Materials Chemistry C, 2022, vol. 10, no. 33, p. 12032-12042. (2021: 8.067 – IF, Q1 – JCR, 1.608 – SJR, Q1 – SJR). https://doi.org/10.1039/d2tc02253b

KONEČNÝ, L** – VÍCHA, J – KOMOROVSKÝ, S – RUUD, K – REPISKÝ, M**. Accurate X-ray absorption spectra near L- and M-edges from relativistic four-component damped response time-dependent density functional theory. In Inorganic Chemistry, 2022, vol. 61, no. 2, p. 830-846. (2021: 5.436 – IF, Q1 – JCR, 1.121 – SJR, Q1 – SJR). https://doi.org/10.1021/acs.inorgchem.1c02412

MALKINA, O** – HIERSO, J-C** – MALKIN, V. Distinguishing „through-space“ from „through-bonds“ contribution in indirect nuclear spin-spin coupling: General approaches applied to complex JPP and JPSe scalar couplings. In Journal of the American Chemical Society, 2022, vol. 144, no. 24, p. 10768-10784. (2021: 16.383 – IF, Q1 – JCR, 5.728 – SJR, Q1 – SJR). https://doi.org/10.1021/jacs.2c01637

MALKINA, O** – LEMKEN, F – ASHER, JR – HIERSO, J-C – BÜHL, M – MALKIN, V**. Transmission of spin-polarization by pi-orbitals: an approach to assessing its effect on NMR spin-spin coupling and EPR hyperfine structure. In Physical Chemistry Chemical Physics, 2022, vol. 24, no. 32, p. 24039-24049. (2021: 3.945 – IF, Q1 – JCR, 0.899 – SJR, Q1 – SJR). https://doi.org/10.1039/d2cp03295c

MIŠENKOVÁ, D – LEMKEN, F – REPISKÝ, M – NOGA, J – MALKINA, O – KOMOROVSKÝ, S**. The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals. In Journal of Chemical Physics, 2022, vol. 157, no. 16, art. no. 164114. (2021: 4.304 – IF, Q1 – JCR, 1.103 – SJR, Q1 – SJR). https://doi.org/10.1063/5.0103928

MORENO RODRÍGUEZ, D** – JANKOVIČ, Ľ – SCHOLTZOVÁ, E. Immobilisation of diuron herbicide employing smectites. In Materials Today Communications, 2022, vol. 31, p. 103252-1-103252-12. (2021: 3.662 – IF, Q3 – JCR, 0.623 – SJR, Q2 – SJR). https://doi.org/10.1016/j.mtcomm.2022.103252

SAID, H – BUČKO, T**. Effect of molecular impurities on properties of clean and cesiated Mo(001) surface: A DFT study of the low coverage limit. In Applied Surface Science, 2022, vol. 605, p. 154706-1-154706-12. (2021: 7.392 – IF, Q1 – JCR, 1.147 – SJR, Q1 – SJR). https://doi.org/10.1016/j.apsusc.2022.154706

ŠKORŇA, P** – JANKOVIČ, Ľ – SCHOLTZOVÁ, E – TUNEGA, D. Hexavalent chromium adsorption by tetrahexylphosphonium modified beidellite clay. In Applied Clay Science, 2022, vol. 228, p. 106623-1-106623-8. (2021: 5.907 – IF, Q1 – JCR, 0.958 – SJR, Q1 – SJR). https://doi.org/10.1016/j.clay.2022.106623

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