Works by Rusinska‐Roszak, Danuta

Results: 12

Extremely High RAHB Energies Quantified via a Molecular Tailoring Approach in Fused‐Ring Tropolones and Their Effect on the Electronic Structure and Optical Properties.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70153

By:

Afonin, Andrei V.;
Rusinska‐Roszak, Danuta;
Vashchenko, Alexander V.

Publication type:

Article

Estimation of the breakthrough volume of selected steroids for C-18 solid-phase extraction sorbent using retention data from micro-thin layer chromatography.

Published in:

Journal of Separation Science, 2013, v. 36, n. 6, p. 1104, doi. 10.1002/jssc.201200917

By:

Bielicka‐Daszkiewicz, Katarzyna;
Voelkel, Adam;
Rusińska‐Roszak, Danuta;
Zarzycki, Paweł K.

Publication type:

Article

De(side chain) model of epothilone: bioconformer interconversions DFT study.

Published in:

Journal of Molecular Modeling, 2009, v. 15, n. 7, p. 859, doi. 10.1007/s00894-008-0428-3

By:

Danuta Rusinska-Roszak;
Marek Lozynski

Publication type:

Article

Evidence for the O−H⋅⋅⋅O=C Resonance‐Assisted Hydrogen Bond in Tropolones and Quantification of its σ‐ and π‐Components Using Molecular Tailoring Approach.

Published in:

ChemPhysChem, 2024, v. 25, n. 23, p. 1, doi. 10.1002/cphc.202400698

By:

Afonin, Andrei V.;
Rusinska‐Roszak, Danuta

Publication type:

Article

The synthesis of hydrophobic 1-alkyl-1H,1'H-2,2'- bibenzo[d]imidazoles.

Published in:

Heterocyclic Communications, 2016, v. 22, n. 2, p. 99, doi. 10.1515/hc-2015-0236

By:

Mądrzak-Litwa, Iwona;
Turguła, Anna;
Rusińska-Roszak, Danuta;
Borowiak-Resterna, Aleksandra

Publication type:

Article

Molecular tailoring approach as tool for revealing resonance‐assisted hydrogen bond: Case study of Z‐pyrrolylenones with the NH⋯OС intramolecular hydrogen bond.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 23, p. 1596, doi. 10.1002/jcc.26960

By:

Afonin, Andrei V.;
Rusinska‐Roszak, Danuta

Publication type:

Article

Guide to tuning the chalcone molecular properties based on the push‐pull effect energy scale created via the molecular tailoring approach.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 631, doi. 10.1002/jcc.26827

By:

Afonin, Andrei V.;
Rusinska‐Roszak, Danuta

Publication type:

Article

Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05811-1

By:

Afonin, Andrei V.;
Rusinska-Roszak, Danuta

Publication type:

Article

Revealing the Reasons for Degeneration of Resonance-Assisted Hydrogen Bond on the Aromatic Platform: Calculations of Ortho-, Meta-, Para-Disubstituted Benzenes, and (Z)-(E)-Olefins.

Published in:

Molecules, 2023, v. 28, n. 2, p. 536, doi. 10.3390/molecules28020536

By:

Afonin, Andrei V.;
Rusinska-Roszak, Danuta

Publication type:

Article

Energy of Intramolecular Hydrogen Bonding in ortho-Hydroxybenzaldehydes, Phenones and Quinones. Transfer of Aromaticity from ipso-Benzene Ring to the Enol System(s).

Published in:

Molecules, 2017, v. 22, n. 3, p. 481, doi. 10.3390/molecules22030481

By:

Rusinska-Roszak, Danuta

Publication type:

Article

A computational study of open-chain epothilone analogue.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 5, p. 967, doi. 10.1002/qua.21566

By:

Kamel, Karol;
Rusinska‐Roszak, Danuta

Publication type:

Article

Calculated conformer energies for organic molecules with multiple polar functionalities are method dependent: Taxol (case study).

Published in:

BMC Chemical Biology, 2001, v. 1, p. 2, doi. 10.1186/1472-6769-1-2

By:

Lakdawala, Ami;
Minmin Wang;
Nevins, Neysa;
Liotta, Dennis C.;
Rusinska-Roszak, Danuta;
Lozynski, Marek;
Synder, James P.

Publication type:

Article