Jaroslav V Burda
13PUBLICATIONS
7CO-AUTHORS
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Publications (13)
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|Mar 13, 2025
pH control of the reaction mechanism: interactions of the Au(I)-NHC complex with thioredoxin reductase (modeled by cysteine and selenocysteine); ab initio and DFT calculations.Filip Šebesta, Man Thi Hong Nguen, Markéta Munzarová
|Apr 10, 2024
Quantum mechanical study of transition metal hydrides: Comparison of determined molecular properties with experimental data.Adam Vavrečka, Kateřina Fatková, Jaroslav V Burda
|Feb 12, 2024
Determination of Amino Acids' pKa: Importance of Cavity Scaling within Implicit Solvation Models and Choice of DFT Functionals.Filip Šebesta, Žofie Sovová, Jaroslav V Burda
|Mar 24, 2023
Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5-Aza-cytosine, and the Triazine Family: Quantum Mechanics-Molecular Mechanics Studies.Ondřej Tichý, Marek Pederzoli, Jiří Pittner
|Nov 29, 2022
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.Kateřina Fatková, Radim Cajzl, Jaroslav V Burda
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