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: Ing. Štefan Varga, CSc.

International and National Projects

Selected Publications

BUČKO, Tomáš – ŠIMKO, František. Effect of alkaline metal cations on the ionic structure of cryolite melts: Ab-initio NpT MD study. In Journal of Chemical Physics, 2018, vol. 148, no. 6, p. 064501-1-064501-x.

CHALMERS, Brian A. – NEJMAN, Phillip S. – LLEWELLYN, Alice V. – FELAAR, Adrian M. – GRIFFITHS, Ben L. – PORTMAN, Eden I. – GORDON, Emma-Jane L. – FAN, Kenny J. H. – WOOLINS, J.D. – BÜHL, Michael – MALKINA, Oľga – CORDES, David B. – SLAWIN, A.M.Z. – KILIAN, Petr. A study of through-space and through-bond Jpp coupling in a rigid nonsymmetrical bis(phosphine) and its metal complexes. In Inorganic Chemistry, 2018, vol. 57, no. 6, 3387-3398.

KOETTGEN, Julius – SCHMIDT, Peter C. – BUČKO, Tomáš – MARTIN, Manfred. Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium-doped ceria. In Physical Review B, 2018, vol. 97, no. 2, p. 024305-1-024305-x.

NOVOTNÝ, Jan – PŘICHYSTAL, David – SOJKA, Martin – KOMOROVSKÝ, Stanislav – NEČAS, Marek – MAREK, Radek. Hyperfine effects in ligand NMR: Paramagnetic Ru(III) complexes with 3-substituted pyridines. In Inorganic Chemistry, 2018, vol. 57, no. 2, p. 641-652.

SCHOLTZOVÁ, Eva – JANKOVIČ, Ľuboš – TUNEGA, Daniel. Stability of tetrabutylphosphonium beidellite organoclay. In Journal of Physical Chemistry C, 2018, vol. 122, no. 15, p. 8380-8389.

VARGA, Štefan. Communication: Renormalization method for infinite lattice sums revisited: Lattice sums with Bloch phase factors. In Journal of Chemical Physics, 2018, vol. 148, p. 051102-1-051102-4

BROCLAWIK, Ewa – GÓRA-MAREK, Kinga – RADOŃ, Mariusz – BUČKO, Tomáš – STEPNIEWSKI, Adam. The dependence on ammonia pretreatment of N-O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study. In Journal of molecular modeling, 2017, vol. 23, no. 5, p. 160-1-160-13.

BÜCHEL, Gabriel E. – KOSSATZ, Susanne – SADIQUE, Ahmad – RAPTA, Peter – ZALIBERA, Michal – BUČINSKÝ, Lukáš – KOMOROVSKÝ, Stanislav – TELSER, Joshua – EPPINGER, Jörg – REINER, Thomas – ARION, Vladimír. cis-Tetrachlorido-bis(indazole)osmium(IV) and its osmium(III) analogues: paving the way towards the cis-isomer of the ruthenium anticancer drugs KP1019 and/or NKP1339. In Dalton Transactions, 2017, vol. 46, no. 35, p. 11925-11941.

CHERRY, Peter – KOMOROVSKÝ, S. – MALKIN, Vladimír – MALKINA, Oľga. Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks. In Molecular Physics, 2017, vol. 115, no. 1-2, p. 75-89. ISSN 0026-8976.

KUBOTA, Yoshiyuki – OHNUMA, Toshiharu – BUČKO, Tomáš. Carbon dioxide capture in 2-aminoethanol aqueous solution from ab initio molecular dynamics simulations. In Journal of Chemical Physics, 2016, vol. 146, no. 9, 094303-1-094303-9.

LANG, Jakub – ŠVAŇA, Matej – DEMEL, Ondřej – BRABEC, Jiří – KEDŽUCH, Stanislav – NOGA, Jozef – KOWALSKI, Karol – PITTNER, Jiří. A MRCC study of the isomerisation of cyclopropane. In Molecular Physics, 2017, vol. 115, no. 21-22, p. 2743-2754.

MALKIN, Vladimír – MALKINA, Oľga – ZHIDOMIROV, Georgy M. Visualization of electron paramagnetic resonance hyperfine structure coupling pathways. In Journal of Physical Chemistry A.Molecules, spectroscopy, kinetics, environment, and general theory, 2017, vol. 121, no. 18, p. 3580-3587.

NOVOTNÝ, Jan – VÍCHA, Jan – BORA, Pankaj L. – REPISKÝ, Michal – STRAKA, Michal – KOMOROVSKÝ, Stanislav – MAREK, Radek. Linking the character of the metal-ligand bond to the ligand NMR shielding in transition-metal complexes: NMR contributions from spin-orbit coupling. In Journal of Chemical Theory and Computation, 2017, vol. 13, no. 8, p. 3586-3601.

UHRINOVÁ, Anna – KUCHÁR, Juraj – ORENDÁČOVÁ, Alžbeta – PITOŇÁK, Michal – FEDERIČ, Pavol – NOGA, Jozef – ČERNÁK, Juraj. [Ni(bpy)(mal)(H2O)3].H2O and [Ni(4,4′-dmbpy)(mal)(H2O)3].1.5H2O: syntheses, crystal structures, magnetic properties, and computational study of stacking interactions. In Journal of coordination chemistry, 2017, vol. 70, no. 17, p. 2999-3018.

Foreign Cooperating Institutions

• Institut für Anorganische Chemie, Universität Würzburg, Germany
• National Center for Biomolecular Research and Department of Chemistry, Faculty of Science, Masaryk University, Brno, Czech Republic
• Forschungszentrum Karlsruhe GmbH, Institut für Nukleare Entsorgung(INE), Karlsruhe, Germany
• Institut de Chimie Moléculaire de l’Université de Bourgogne, Laboratoire ARECO (Architecture, Réactivité, Electrochimie et Catalyse Organométalliques), Dijon, France
• Observatoire de Grenoble, Universite Joseph Fourier, Grenoble, France
• Institute of Chemistry, Eotvös Lorand University, Budapest, Hungary
• Graduate School of Information Science, University of Nagoya, Nagoya, Japan
• Jaroslav Heyrovsky Institute of Physical Chemistry of the ASCR, Prague, Czech Republic
• Chalmers University of Technology, Gothenburg, Sweden
• Universität für Bodenkultur, Institut für Bodenforschung, Wien, Austria