Danuta Rusińska‐Roszak

Poznań University of Technology — Poland

Chemistry · Physical Sciences

10h-index542citations31works1.72yr avg
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Research Topics

Crystallography and molecular interactions(9), Free Radicals and Antioxidants(6), Synthetic Organic Chemistry Methods(5), Molecular spectroscopy and chirality(5), Analytical Chemistry and Chromatography(4)

Publications31 total

Extremely High <scp>RAHB</scp> Energies Quantified via a Molecular Tailoring Approach in Fused‐Ring Tropolones and Their Effect on the Electronic Structure and Optical Properties
Journal of Computational Chemistry·2025
Fine tuning the optical properties and Frontier orbital energy in pyrrolylenones as an example of D–π–A sensitizers <i>via</i> functionalization of the molecular backbone
New Journal of Chemistry·2025· 2 cited
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
ChemPhysChem·2024· 3 cited
Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach
Journal of Molecular Modeling·2023· 19 citedOpen Access
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
Molecules·2023· 12 citedOpen Access
Molecular tailoring approach as tool for revealing resonance‐assisted hydrogen bond: Case study of <scp><i>Z</i></scp>‐pyrrolylenones with the NH⋯OС intramolecular hydrogen bond
Journal of Computational Chemistry·2022· 9 cited
Guide to tuning the chalcone molecular properties based on the push‐pull effect energy scale created via the molecular tailoring approach
Journal of Computational Chemistry·2022· 4 cited
Finding the direct energy-structure correlations in intramolecular aromaticity assisted hydrogen bonding (AAHB)
Journal of Molecular Graphics and Modelling·2021· 8 cited
A molecular tailoring approach – a new guide to quantify the energy of push–pull effects: a case study on (<i>E</i>)-3-(1<i>H</i>-pyrrol-2-yl)prop-2-enones
Physical Chemistry Chemical Physics·2020· 10 cited
Fragmentation studies of selected drugs utilized in palliative care
European Journal of Mass Spectrometry·2018· 11 cited
Energy of Intramolecular Hydrogen Bonding in ortho-Hydroxybenzaldehydes, Phenones and Quinones. Transfer of Aromaticity from ipso-Benzene Ring to the Enol System(s)
Molecules·2017· 43 citedOpen Access
Experimental and in silico investigations of organic phosphates and phosphonates sorption on polymer-ceramic monolithic materials and hydroxyapatite
European Journal of Pharmaceutical Sciences·2016· 6 cited
The synthesis of hydrophobic 1-alkyl-1 <i>H</i> ,1′ <i>H</i> -2,2′-bibenzo[ <i>d</i> ]imidazoles
Heterocyclic Communications·2016· 3 citedOpen Access
Intramolecular O–H···O═C Hydrogen Bond Energy via the Molecular Tailoring Approach to RAHB Structures
The Journal of Physical Chemistry A·2015· 61 cited
Estimation of the Intramolecular O–H···O═C Hydrogen Bond Energy via the Molecular Tailoring Approach. Part I: Aliphatic Structures
Journal of Chemical Information and Modeling·2014· 48 cited
Estimation of the breakthrough volume of selected steroids for <scp>C</scp>‐18 solid‐phase extraction sorbent using retention data from micro‐thin layer chromatography
Journal of Separation Science·2013· 14 citedOpen Access
Extended and Clustered Conformers of Epothilone A
The Journal of Physical Chemistry B·2011· 5 cited
De(side chain) model of epothilone: bioconformer interconversions DFT study
Journal of Molecular Modeling·2009· 6 cited
A computational study of open‐chain epothilone analogue
International Journal of Quantum Chemistry·2007· 4 cited
Calculated conformer energies for organic molecules with multiple polar functionalities are method dependent: Taxol (case study)
BMC Chemical Biology·2001· 28 citedOpen Access
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Frequent Co-authors

Marek Łożyński(13), А. В. Афонин(8), Hans‐Georg Mack(4), Adam Voelkel(2), Monika Korn(2), Grzegorz Sowinski(1), Ami S. Lakdawala(1), Minmin Wang(1), Neysa Nevins(1), Dennis C. Liotta(1), James P. Snyder(1), Katarzyna Bielicka‐Daszkiewicz(1), Paweł K. Zarzycki(1), Tomasz Grześkowiak(1), Agnieszka Zgoła‐Grześkowiak(1), Iwona Zaporowska-Stachowiak(1), Magdalena Jeszka‐Skowron(1), Ryszard Cierpiszewski(1), J. Szymanowski(1), Wulfhard Mickler(1)