The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from C2 to C22: Ab initio, DFT, and semiclassical MNDO-MD simulations. - Katerina Fatková; Radim Cajzl; Jaroslav V. Burda (J. Comput. Chem., 2023)

Quantum mechanical study of transition metal hydrides: Comparison of determined molecular properties with experimental data. - Adam Vavrecka; Katerina Fatková; Jaroslav V. Burda (J. Comput. Chem., 2024)