Search Results - "Zvereva, Elena E"

Ab Initio and DFT Predictions of Infrared Intensities and Raman Activities by Zvereva, Elena E, Shagidullin, Artur R, Katsyuba, Sergey A

“…Relative infrared (IR) intensities and relative Raman activities have been computed for vibrations of test molecules, including from two to nine heavy atoms,…”
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How Strong Is Hydrogen Bonding in Ionic Liquids? Combined X‑ray Crystallographic, Infrared/Raman Spectroscopic, and Density Functional Theory Study by Katsyuba, Sergey A, Vener, Mikhail V, Zvereva, Elena E, Fei, Zhaofu, Scopelliti, Rosario, Laurenczy, Gabor, Yan, Ning, Paunescu, Emilia, Dyson, Paul J

“…Hydrogen bonding in ionic liquids based on the 1-(2′-hydroxylethyl)-3-methylimidazolium cation ([C2OHmim]+) and various anions ([A]−) of differing H-bond…”
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Application of Density Functional Theory and Vibrational Spectroscopy Toward the Rational Design of Ionic Liquids by Katsyuba, Sergey A, Zvereva, Elena E, Vidiš, Ana, Dyson, Paul J

“…Density functional theory methods in combination with vibrational spectroscopy are used to investigate possible variants of molecular structure of the ion…”
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Solvation of Palladium Clusters in an Ionic Liquid: A QM/MM Molecular Dynamics Study by Zvereva, Elena E, Katsyuba, Sergey A, Dyson, Paul J, Aleksandrov, Alexey V

“…The mechanism of solvation and stabilization of palladium nanoparticles in the 1,3-dimethylimidazolium tetrafluoroborate ionic liquid (IL) has been studied…”
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Revisiting Ether-Derivatized Imidazolium-Based Ionic Liquids by Fei, Zhaofu, Ang, Wee Han, Zhao, Dongbin, Scopelliti, Rosario, Zvereva, Elena E, Katsyuba, Sergey A, Dyson, Paul J

“…A series of ether-derivatized imidazolium halides have been prepared and characterized. Contrary to literature reports, they are all crystalline solids and…”
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Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method by Katsyuba, Sergey A, Zvereva, Elena E, Grimme, Stefan

“…The ability of the quantum chemical computations to reproduce spectral positions and relative intensities of infrared (IR) bands for experimental vibrational…”
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Is There a Simple Way to Reliable Simulations of Infrared Spectra of Organic Compounds? by Katsyuba, Sergey A, Zvereva, Elena E, Burganov, Timur I

“…To assess the ability of the quantum-chemical computations to reproduce the experimental relative intensities in the infrared (IR) spectra of both the gas- and…”
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Quantification of Conventional and Nonconventional Charge-Assisted Hydrogen Bonds in the Condensed and Gas Phases by Katsyuba, Sergey A, Vener, Mikhail V, Zvereva, Elena E, Fei, Zhaofu, Scopelliti, Rosario, Brandenburg, Jan Gerit, Siankevich, Sviatlana, Dyson, Paul J

“…Charge-assisted hydrogen bonds (CAHBs) play critical roles in many systems from biology through to materials. In none of these areas has the role and function…”
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Leaching from Palladium Nanoparticles in an Ionic Liquid Leads to the Formation of Ionic Monometallic Species by Zvereva, Elena E, Katsyuba, Sergey A, Dyson, Paul J, Aleksandrov, Alexey V

“…Molecular dynamics simulations and DFT calculations suggest that leaching of palladium species from Pd nanoparticles in ionic liquids does not involve “naked”…”
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IR and NMR spectra, intramolecular hydrogen bonding and conformations of para-tert-butyl-aminothiacalix[4]arene in solid state and chloroform solution by Zvereva, Elena E., Katsyuba, Sergey A., Vandyukov, Alexander E., Chernova, Alla V., Kovalenko, Valery I., Solovieva, Svetlana E., Antipin, Igor S., Konovalov, Alexander I.

“…It is demonstrated that dissolution of aminothiacalix[4]arene in chloroform results in transformation of 1,3-alternate conformation, adopted in single-crystal…”
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Conjugation in and Optical Properties of 1‑R‑1,2-Diphospholes and 1‑R‑Phospholes by Katsyuba, Sergey A, Burganov, Timur I, Zvereva, Elena E, Zagidullin, Almaz A, Miluykov, Vasily A, Lönnecke, Peter, Hey-Hawkins, Evamarie, Sinyashin, Oleg G

“…The strength of conjugation between the diene moieties of 1-R-1,2-diphospholes and 1-R-phospholes and exocyclic phenyl groups of these P-heteroles has been…”
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Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study by Zvereva, Elena E, Grimme, Stefan, Katsyuba, Sergey A, Ermolaev, Vadim V, Arkhipova, Daria A, Yan, Ning, Miluykov, Vasili A, Sinyashin, Oleg G, Aleksandrov, Alexey

“…Analysis of infrared spectra of palladium nanoparticles (NPs) immersed in the tri-tert-butyl-R-phosphonium-based ionic liquids (ILs) demonstrates that both…”
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Application of Time-Dependent Density Functional Theory and Optical Spectroscopy toward the Rational Design of Novel 3,4,5-Triaryl-1-R-1,2-diphospholes by Zvereva, Elena E, Grimme, Stefan, Katsyuba, Sergey A, Burganov, Timur I, Zagidullin, Almaz A, Milyukov, Vasily A, Sinyashin, Oleg G

“…Twenty 3,4,5-triaryl-1-R-1,2-diphospholes were studied within the framework of density functional theory (DFT) and experimentally by UV/vis spectroscopy to…”
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Rationalization of Solvation and Stabilization of Palladium Nanoparticles in Imidazolium-Based Ionic Liquids by DFT and Vibrational Spectroscopy by Katsyuba, Sergey A., Zvereva, Elena E., Yan, Ning, Yuan , Xiao, Kou, Yuan, Dyson, Paul J.

“…A combined DFT/vibrational spectroscopy approach is used to determine the interactions of the 1,3‐dimethylimidazolium ([Mmim]+) and 1‐ethyl‐3‐methylimidazolium…”
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Coordination Features of P,S-Ligands Based on the Phosphorus Derivatives with I and Viii Group Metals by Kursheva, Lidiya I., Batyeva, Elvira S., Zvereva, Elena E., Badeeva, Elena K., Platova, Elena V., Sinyashin, Oleg G.

“…Continuing the study of the coordination ability of P,S-ligands, we have investigated the behavior of some P(IV)-S-phosphorus derivatives, in particular,…”
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New Method for the Preparation of Octathiotetraphosphetanes on the Basis of Elemental Phosphorus and Sulfur: Structure and Properties by Sinyashin, Oleg G., Batyeva, Elvira S., Kovalenko, Valery I., Badeeva, Elena K., Platova, Elena V., Vandyukov, Alexander E., Zvereva, Elena E., Kursheva, Lidiya I.

“…New octathiotetraphosphetane ammonium salts are obtained based on the reaction of white phosphorus (Р 4 ) and elemental sulfur with aliphatic mercaptans in the…”
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The role of London dispersion interactions in strong and moderate intermolecular hydrogen bonds in the crystal and in the gas phase by Katsyuba, Sergey A., Vener, Mikhail V., Zvereva, Elena E., Brandenburg, J. Gerit

“…[Display omitted] •Dispersion forces have little impact on the energy of intermolecular hydrogen bonds.•Their influence on geometry and electron density…”
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Is There a Simple Way to Reliable Simulations of Infrared Spectra of Organic Compounds? by KATSYUBA, Sergey A, ZVEREVA, Elena E, BURGANOV, Timur I

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IR and NMR spectra, intramolecular hydrogen bonding and conformations of mercaptothiacalix[4]arene molecules and their para-tert-butyl-derivative by Katsyuba, Sergey A., Zvereva, Elena E., Chernova, Alla V., Shagidullin, Artur R., Solovieva, Svetlana E., Antipin, Igor S., Konovalov, Alexander I.

“…It is demonstrated that the introduction of p - tert -butyl groups dramatically influences the conformational behaviour of the mercaptothiacalix[4]arene…”
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