Zobrazeno 1 - 10 of 148 pro vyhledávání: '"Rusinska-Roszak D"'
1
Akademický článek
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.
Autor: Afonin AV; A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of Russian Academy of Sciences, 1 Favorsky St., Irkutsk, 664033, Russian Federation., Rusinska-Roszak D; Institute of Chemical Technology and Engineering, Poznan University of Technology, ul. Berdychowo 4, Poznan, 60-965, Poland.
Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2024 Dec 02; Vol. 25 (23), pp. e202400698. Date of Electronic Publication: 2024 Oct 22.
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2
Akademický článek
Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach.
Autor: Afonin AV; A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Division of Russian Academy of Sciences, Irkutsk, Russia., Rusinska-Roszak D; Institute of Chemical Technology and Engineering, Poznan University of Technology, Poznan, Poland. danuta.rusinska-roszak@put.poznan.pl.
Publikováno v: Journal of molecular modeling [J Mol Model] 2023 Dec 30; Vol. 30 (1), pp. 18. Date of Electronic Publication: 2023 Dec 30.
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3
Akademický článek
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.
Autor: Afonin AV; A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Division, Russian Academy of Sciences, Irkutsk 664033 Russia., Rusinska-Roszak D; Institute of Chemical Technology and Engineering, Poznan University of Technology, 60-965 Poznan, Poland.
Publikováno v: Molecules (Basel, Switzerland) [Molecules] 2023 Jan 05; Vol. 28 (2). Date of Electronic Publication: 2023 Jan 05.
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4
Akademický článek
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.
Autor: Afonin AV; A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Division of Russian Academy of Sciences, Irkutsk, Russia., Rusinska-Roszak D; Institute of Chemical Technology and Engineering, Poznan University of Technology, Poznan, Poland.
Publikováno v: Journal of computational chemistry [J Comput Chem] 2022 Sep 05; Vol. 43 (23), pp. 1596-1607. Date of Electronic Publication: 2022 Jul 19.
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5
Akademický článek
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6
Akademický článek
Guide to tuning the chalcone molecular properties based on the push-pull effect energy scale created via the molecular tailoring approach.
Autor: Afonin AV; A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Division of Russian Academy of Sciences, Irkutsk, Russia., Rusinska-Roszak D; Institute of Chemical Technology and Engineering, Poznan University of Technology, Poznan, Poland.
Publikováno v: Journal of computational chemistry [J Comput Chem] 2022 Apr 05; Vol. 43 (9), pp. 631-643. Date of Electronic Publication: 2022 Feb 17.
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7
Akademický článek
Finding the direct energy-structure correlations in intramolecular aromaticity assisted hydrogen bonding (AAHB).
Autor: Lozynski M; Faculty of Chemical Technology, Poznan University of Technology, Berdychowo 4, 60-965, Poznan, Poland., Rusinska-Roszak D; Faculty of Chemical Technology, Poznan University of Technology, Berdychowo 4, 60-965, Poznan, Poland. Electronic address: Danuta.Rusinska-Roszak@put.poznan.pl.
Publikováno v: Journal of molecular graphics & modelling [J Mol Graph Model] 2021 Jun; Vol. 105, pp. 107884. Date of Electronic Publication: 2021 Mar 03.
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8
Akademický článek
A molecular tailoring approach - a new guide to quantify the energy of push-pull effects: a case study on ( E )-3-(1 H -pyrrol-2-yl)prop-2-enones.
Autor: Afonin AV; A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Division of Russian Academy of Sciences, 1 Favorsky St., Irkutsk 664033, Russian Federation. andvalaf@irioch.irk.ru., Rusinska-Roszak D
Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Oct 15; Vol. 22 (39), pp. 22190-22194.
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9
Akademický článek
Exploring the activation potential of heme for 2,4-dichlorophenol, 2,4,6-trichlorophenol, and pentachlorophenol.
Autor: Lan, Wenbo1 (AUTHOR), Meng, Yanbin2 (AUTHOR), Kong, Xianghe3 (AUTHOR), Wang, Xiaofeng1 (AUTHOR) wangxf20161123@126.com, Nie, Changming3 (AUTHOR) changmingnie@usc.edu.cn
Publikováno v: Scientific Reports. 10/5/2024, Vol. 14 Issue 1, p1-11. 11p.
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10
Akademický článek
Influence of Solvent Polarity on the Conformer Ratio of Bicalutamide in Saturated Solutions: Insights from NOESY NMR Analysis and Quantum-Chemical Calculations.
Autor: Sobornova, Valentina V.1 (AUTHOR), Belov, Konstantin V.1 (AUTHOR), Krestyaninov, Michael A.1 (AUTHOR), Khodov, Ilya A.1 (AUTHOR) iakh@isc-ras.ru
Publikováno v: International Journal of Molecular Sciences. Aug2024, Vol. 25 Issue 15, p8254. 25p.
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