Repozytorium
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Słowo kluczowe CPMD
2016
Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study.
Panek Jarosław J., Błaziak Kacper, Jezierska Aneta
2020
Inter- vs. intramolecular hydrogen bond patterns and proton dynamics in nitrophthalic acid associates.
Jóźwiak Kinga, Jezierska Aneta, Panek Jarosław J., Goremychkin Eugene A., Tolstoy Peter M., Shenderovich Ilya G., Filarowski Aleksander
2009
Investigations of an O—H···S hydrogen bond via Car-Parrinello and path integral molecular dynamics.
Jezierska Aneta, Panek Jarosław J.
2019
2009
The nature of hydrogen bonding in selected hydrazide derivatives investigated via static models and Car-Parrinello molecular dynamics.
Jezierska Aneta, Novič M., Panek Jarosław J.
2020
Theoretical study of intramolecular hydrogen bond in selected symmetric “proton sponges” on the basis of DFT and CPMD methods.
Jezierska Aneta, Panek Jarosław J.
2012
Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enamines.
Martyniak Agata, Panek Jarosław, Jezierska-Mazzarello Aneta, Filarowski Aleksander