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Słowo kluczowe AIM

2010

A combined experimental and theoretical study of benzoxaborole derivatives by Raman and IR spectroscopy, static DFT, and first-principle molecular dynamics.

Jezierska Aneta, Panek Jarosław J., Żukowska G. Z., Sporzyński A.

2011

A mechanism of the 1,3-dipolar cycloaddition between the hydrogen nitryl HNO2 and acetylene HCCH: the electron localization function study on evolution of the chemical bonds.

Berski Sławomir, Latajka Zdzisław

2019

Charakterystyka mocy poszczególnych wiązań wodorowych w parach zasad DNA = Characterizing strength of individual hydrogen bonds in DNA base-pairs.

Szatyłowicz Halina, Sadlej-Sosnowska Nina, Jezierska Aneta

2004

Examination of the hydroperoxy radical and its closed-shell "analogues" - the protonation sites: topological predictions and ab initio study of the protonated forms.

Bil Andrzej, Latajka Zdzisław

2011

Hydroxyl group as a substituent with varying electronic properties: effect of strength of H-bonding on charge density changes in Ph-OH…F- complexes.

Szatyłowicz Halina, Krygowski Tadeusz M., Jezierska-Mazzarello Aneta

2020

Microsolvation of histidine : a theoretical study of intermolecular interactions based on AIM and SAPT approaches.

Kizior Beata, Panek Jarosław J., Jezierska Aneta

2010

Nature of bonding in substituted polyacetylene: a combined AIM-ELF analysis.

Durlak Piotr, Mierzwicki Krzysztof, Latajka Zdzisław, Ratajczak Henryk

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.