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ORCIDJaroslav V. Burda
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2020 – today
- 2024
[j11]Adam Vavrecka, Katerina Fatková, Jaroslav V. Burda
:
Quantum mechanical study of transition metal hydrides: Comparison of determined molecular properties with experimental data. J. Comput. Chem. 45(20): 1727-1736 (2024)- 2023
- [j10]Katerina Fatková, Radim Cajzl, Jaroslav V. Burda:
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. J. Comput. Chem. 44(6): 777-787 (2023) - 2020
- [j9]Filip Sebesta, Jakub Sebera, Vladimír Sychrovský, Yoshiyuki Tanaka, Jaroslav V. Burda:
QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH. J. Comput. Chem. 41(16): 1509-1520 (2020)
2010 – 2019
- 2017
- [j8]Filip Sebesta, Mateusz Z. Brela, Silvia Díaz, Sebastian Miranda, Jane S. Murray, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, Artur Michalak, Jaroslav V. Burda:
The influence of the metal cations and microhydration on the reaction trajectory of the N3 [LEFT RIGHT ARROW] O2 thymine proton transfer: Quantum mechanical study. J. Comput. Chem. 38(31): 2680-2692 (2017) - 2016
- [j7]Tereza Zábojníková, Radim Cajzl, Jakob Kljun, Zdenek Chval, Iztok Turel, Jaroslav V. Burda:
Interactions of the "piano-stool" [ruthenium(II)(η6-arene)(quinolone)Cl]+ complexes with water; DFT computational study. J. Comput. Chem. 37(19): 1766-1780 (2016) - 2014
- [j6]Zdenek Futera, Jaroslav V. Burda:
Reaction mechanism of Ru(II) piano-stool complexes: Umbrella sampling QM/MM MD study. J. Comput. Chem. 35(19): 1446-1456 (2014) - 2012
- [j5]Zdenek Futera, James A. Platts, Jaroslav V. Burda:
Binding of piano-stool Ru(II) complexes to DNA; QM/MM study. J. Comput. Chem. 33(26): 2092-2101 (2012)
2000 – 2009
- 2009
- [j4]Zdenek Futera, Julia Klenko, Judit E. Sponer, Jirí Sponer, Jaroslav V. Burda:
Interactions of the "piano-stool" [ruthenium(II) (eta6-arene)(en)CL]+ complexes with water and nucleobases; ab initio and DFT study. J. Comput. Chem. 30(12): 1758-1770 (2009) - 2008
- [j3]Zdenek Chval, Miroslav Sip, Jaroslav V. Burda:
The trans effect in square-planar platinum(II) complexes - A density functional study. J. Comput. Chem. 29(14): 2370-2381 (2008) - 2005
- [j2]Josef Seda, Jaroslav V. Burda, Jerzy Leszczynski:
Study of electronic spectra of free-base porphin and Mg-porphin: Comprehensive comparison of variety of ab initio, DFT, and semiempirical methods. J. Comput. Chem. 26(3): 294-303 (2005) - [j1]Jaroslav V. Burda, Michal Zeizinger, Jerzy Leszczynski:
Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters. J. Comput. Chem. 26(9): 907-914 (2005)
Coauthor Index
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