Search Results - "Katsyuba, Sergey"

Efficient computational modeling of Raman spectra of liquids and solutions.

Authors: Katsyuba, Sergey A. Gerasimova, Tatiana P. Burganov, Timur I. et al.

Source: Journal of Chemical Physics. 4/14/2026, Vol. 164 Issue 14, p1-16. 16p.

Structure and intermolecular interactions in ionic liquid 1‐ethyl‐3‐methylimidazolium bromide and its aqueous solutions investigated by vibrational spectroscopy and quantum chemical computations.

Authors: Katsyuba, Sergey A. Grimme, Stefan

Source: Journal of Computational Chemistry. 12/15/2024, Vol. 45 Issue 32, p2719-2726. 8p.

Subjects: Ion pairs, Vibrational spectra, Ionic interactions, Aqueous solutions, Quantum computing

Silica nanoparticles with dual visible–NIR luminescence affected by silica confinement of Tb(III) and Yb(III) complexes for cellular imaging application.

Authors: Fedorenko, Svetlana Gilmanova, Diana Mukhametshina, Alsu et al.

Source: Journal of Materials Science; Jun2019, Vol. 54 Issue 12, p9140-9154, 15p, 3 Diagrams, 3 Charts, 3 Graphs

Strong impact of concentration of aqueous solutions on molecular and supramolecular structure of para-aminobenzoic acid and its conjugate with 1,2-dyhidro-N-(2-hydroxyethyl)-4,6-dimethyl-2-oxopyrimidine (drug Xymedon).

Authors: Katsyuba, Sergey A. Gerasimova, Tatiana P. Saitova, Aliya M. et al.

Source: Journal of Molecular Liquids. Nov2025:Part C, Vol. 437, pN.PAG-N.PAG. 1p.

Subjects: Molecular structure, Supramolecular chemistry, Density

Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution.

Authors: Katsyuba, Sergey A. Gerasimova, Tatiana P. Spicher, Sebastian et al.

Source: Journal of Computational Chemistry. 2/5/2022, Vol. 43 Issue 4, p279-288. 10p.

Subjects: Infrared spectra, Liquids, Isomerism, Ethanol, Gases, Solvents

The role of headgroup structural modifications in aggregation behavior of imidazolium surfactants: Combining experiments and computational modeling.

Authors: Katsyuba, Sergey A. Kuznetsova, Darya A. Kuznetsov, Denis M. et al.

Source: Journal of Molecular Liquids. Oct2025, Vol. 435, pN.PAG-N.PAG. 1p.

Subjects: Critical micelle concentration, Computer simulation, Empirical research, Imidazoles, Molecular dynamics, Molecular self-assembly

Thermodynamics of trans/gauche conformational equilibria and vibrational spectra of 1,2-dihaloethanes in various media.

Authors: Katsyuba, Sergey A. Gerasimova, Tatiana P.

Source: Journal of Chemical Physics. 11/28/2022, Vol. 157 Issue 20, p1-9. 9p.

Synthesis and computationally assisted spectroscopic study of tautomerism in 3-(phenyl(2-arylhydrazineylidene)methyl)quinoxalin-2(1H)-ones.

Authors: Katsyuba, Sergey A. Mustakimova, Liliya V. Gerasimova, Tatiana P. et al.

Source: New Journal of Chemistry. 10/7/2022, Vol. 46 Issue 37, p17889-17902. 14p.

Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution.

Authors: Katsyuba, Sergey A. Gerasimova, Tatiana P. Spicher, Sebastian et al.

Source: Journal of Computational Chemistry; 2/5/2022, Vol. 43 Issue 4, p279-288, 10p

Revisiting conformations of methyl lactate in water and methanol.

Authors: Katsyuba, Sergey A. Spicher, Sebastian Gerasimova, Tatiana P. et al.

Source: Journal of Chemical Physics. 7/14/2021, Vol. 155 Issue 2, p1-9. 9p.

Theoretical study of the excited state properties of luminescent phospholes.

Authors: Burganov, Timur Katsyuba, Sergey Zagidullin, Almaz et al.

Source: Dyes & Pigments. May2019, Vol. 164, p363-371. 9p.

Subjects: Excited states, Luminescent probes, Phospholes, Excitation spectrum, Absorption

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One‐Electron Reduction of Acenaphthene‐1,2‐Diimine Nickel(II) Complexes.

Authors: Khrizanforova, Vera V. Fayzullin, Robert R. Morozov, Vladimir I. et al.

Source: Chemistry - An Asian Journal; 9/2/2019, Vol. 14 Issue 17, p2979-2987, 9p

Delineation of the Critical Parameters of Salt Catalysts in the N‐Formylation of Amines with CO2.

Authors: Hulla, Martin Ortiz, Daniel Katsyuba, Sergey et al.

Source: Chemistry - A European Journal; 8/22/2019, Vol. 25 Issue 47, p11074-11079, 6p

Composite materials containing chromophores with 3,7-(di)vinylquinoxalinone π-electron bridge doped into PMMA: Atomistic modeling and measurements of quadratic nonlinear optical activity.

Authors: Fominykh, Olga D. Kalinin, Alexey A. Sharipova, Sirina M. et al.

Source: Dyes & Pigments. Nov2018, Vol. 158, p131-141. 11p.

High thermally stable D–π–A chromophores with quinoxaline moieties in the conjugated bridge: Synthesis, DFT calculations and physical properties.

Authors: Kalinin, Alexey A. Sharipova, Sirina M. Burganov, Timur I. et al.

Source: Dyes & Pigments. Sep2018, Vol. 156, p175-184. 10p.

The role of London dispersion interactions in strong and moderate intermolecular hydrogen bonds in the crystal and in the gas phase.

Authors: Katsyuba, Sergey A. Vener, Mikhail V. Zvereva, Elena E. et al.

Source: Chemical Physics Letters. Mar2017, Vol. 672, p124-127. 4p.

Subjects: Hydrogen bonding, London dispersion forces, Intermolecular interactions, Gas phase reactions, Density functional theory, Acetates

Computationally assisted vibrational spectroscopy of nucleic acid bases. 2. Thymine.

Authors: Katsyuba, Sergey A. Burganov, Timur I.

Source: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Mar2024, Vol. 309, pN.PAG-N.PAG. 1p.

Subjects: Thymine, Nucleic acids, Raman spectroscopy, Vibrational spectra, Spectrometry, Hydrogen bonding

Correlations between metal spin states and vibrational spectra of a trinuclear Fe(II) complex exhibiting spin crossover.

Authors: Gerasimova, Tatiana P. Katsyuba, Sergey A. Lavrenova, Ludmila G. et al.

Source: Journal of Molecular Structure. Dec2015, Vol. 1101, p8-13. 6p.

Subjects: Statistical correlation, Metal-spinning, Vibrational spectra, Metal complexes, Iron compounds

Push–pull isomeric chromophores with vinyl- and divinylquinoxaline-2-one units as π-electron bridge: Synthesis, photophysical, thermal and electro-chemical properties.

Authors: Kalinin, Alexey A. Sharipova, Sirina M. Burganov, Timur I. et al.

Source: Dyes & Pigments. Nov2017, Vol. 146, p82-91. 10p.