Profile

Research interests
Computational chemistry for organic and bioinorganic molecules, multiconfigurational methods, density matrix renormalization group, relativistic and parity-violation effects, molecular properties, excited states, theoretical spectroscopy, chemical and photochemical reactions, development of computational methods, scientific programming.
Education
2003 - 2011
Ph.D. degree in physical chemistry under supervision of Zdeněk Havlas at the Faculty of Science, Charles University, Prague, Czech Republic
1998 - 2003
M.Sc. degree in physical chemistry under supervision of Zdeněk Havlas at the Faculty of Science, Charles University, Prague, Czech Republic
Appointments
since 2015
postdoctoral fellow at the Institute of Organic Chemistry and Biochemistry (IOCB ASCR), v.v.i., Prague, Czech Republic
2012 - 2015
postdoctoral fellow in the group of Prof. Takeshi Yanai, Institute for Molecular Science, Okazaki, Japan
2011
1 month stay in the group of Prof. Takeshi Yanai, Institute for Molecular Science, Okazaki, Japan
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Latest publications

Beyond the Classical Contributions to Exchange Coupling in Binuclear Transition Metal Complexes
Journal of Physical Chemistry A 125 (11): 2276–2283 (2021)
Interpretation of Exchange Interaction through Orbital Entanglement
Journal of Physical Chemistry Letters 12 (4): 1268–1274 (2021)
Proton–Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ9-Desaturase
Journal of the American Chemical Society 142 (23): 10412–10423 (2020)
Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives
Journal of Physical Chemistry C 124 (1): 60-69 (2020)