Jaroslav V. Burda

11 papers Journal 11
YearRankTypeTitle / Venue / Authors
2024 J jnl
Quantum mechanical study of transition metal hydrides: Comparison of determined molecular properties with experimental data.
J. Comput. Chem.
Adam Vavrecka, Katerina Fatková, Jaroslav V. Burda
2023 J jnl
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.
Katerina Fatková, Radim Cajzl, Jaroslav V. Burda
2020 J jnl
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.
Filip Sebesta, Jakub Sebera, Vladimír Sychrovský, Yoshiyuki Tanaka, Jaroslav V. Burda
2017 J jnl
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.
Filip Sebesta, Mateusz Z. Brela, Silvia Díaz, Sebastian Miranda, Jane S. Murray, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, Artur Michalak, Jaroslav V. Burda
2016 J jnl
Interactions of the "piano-stool" [ruthenium(II)(η
J. Comput. Chem.
Tereza Zábojníková, Radim Cajzl, Jakob Kljun, Zdenek Chval, Iztok Turel, Jaroslav V. Burda
2014 J jnl
Reaction mechanism of Ru(II) piano-stool complexes: Umbrella sampling QM/MM MD study.
J. Comput. Chem.
Zdenek Futera, Jaroslav V. Burda
2012 J jnl
Binding of piano-stool Ru(II) complexes to DNA; QM/MM study.
J. Comput. Chem.
Zdenek Futera, James A. Platts, Jaroslav V. Burda
2009 J jnl
Interactions of the "piano-stool" [ruthenium(II) (eta
J. Comput. Chem.
Zdenek Futera, Julia Klenko, Judit E. Sponer, Jirí Sponer, Jaroslav V. Burda
2008 J jnl
The trans effect in square-planar platinum(II) complexes - A density functional study.
J. Comput. Chem.
Zdenek Chval, Miroslav Sip, Jaroslav V. Burda
2005 J jnl
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.
Jaroslav V. Burda, Michal Zeizinger, Jerzy Leszczynski
2005 J jnl
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.
Josef Seda, Jaroslav V. Burda, Jerzy Leszczynski