Jaroslav V. Burda

Orcid: 0000-0001-9909-8797

According to our database1, Jaroslav V. Burda authored at least 11 papers between 2005 and 2024.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of five.

Timeline

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Bibliography

2024
Quantum mechanical study of transition metal hydrides: Comparison of determined molecular properties with experimental data.
J. Comput. Chem., July, 2024

2023
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., March, 2023

2020
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., 2020

2017
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., 2017

2016
Interactions of the "piano-stool" [ruthenium(II)(η<sup>6</sup>-arene)(quinolone)Cl]<sup>+</sup> complexes with water; DFT computational study.
J. Comput. Chem., 2016

2014
Reaction mechanism of Ru(II) piano-stool complexes: Umbrella sampling QM/MM MD study.
J. Comput. Chem., 2014

2012
Binding of piano-stool Ru(II) complexes to DNA; QM/MM study.
J. Comput. Chem., 2012

2009
Interactions of the "piano-stool" [ruthenium(II) (eta<sup>6</sup>-arene)(en)CL]<sup>+</sup> complexes with water and nucleobases; ab initio and DFT study.
J. Comput. Chem., 2009

2008
The trans effect in square-planar platinum(II) complexes - A density functional study.
J. Comput. Chem., 2008

2005
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., 2005

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., 2005


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