Search Results - "Rybakov, Andrey"

Carbonate-Promoted Drift of Alkali Cations in Small Pore Zeolites: Ab Initio Molecular Dynamics Study of CO2 in NaKA Zeolite by Bryukhanov, Ilya A, Rybakov, Andrey A, Larin, Alexander V

“…An effect of deblocking of small size (8R, D8R) pores in zeolites due to cation drift is analyzed by using ab initio molecular dynamics (AIMD) at the…”
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Carbonate-Promoted Drift of Alkali Cations in Small Pore Zeolites: Ab Initio Molecular Dynamics Study of CO 2 in NaKA Zeolite by Bryukhanov, Ilya A, Rybakov, Andrey A, Larin, Alexander V

“…An effect of deblocking of small size (8R, D8R) pores in zeolites due to cation drift is analyzed by using ab initio molecular dynamics (AIMD) at the…”
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The influence of spatial limits on the modeling chemical reactivity: The example of CO2 hydration in MeX zeolites (Me = K, Rb, Cs) by Rybakov, Andrey A., Bryukhanov, Ilya A., Trubnikov, Dmitrii N., Larin, Alexander V.

“…Zeolite cell size variations upon cationic exchange are frequently disregarded while calculating chemical reactions with rather bulky reagents. An example of…”
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Similarities between amorphous and microcrystalline forms of hydrogenated silicon from periodic DFT modelling: coupled Si-H vibrations in (SiH)X groups, X = 2-4 by Rybakov, Andrey A., Larin, Alexander V.

“…Microstructure factor (MF) is one of the most important properties of hydrogenated silicon (HS) used in industry. It is expressed via vibrational intensities…”
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Carbonates in zeolites: Formation, properties, reactivity by Rybakov, Andrey A., Bryukhanov, Ilya A., Larin, Alexander V., Zhidomirov, Georgy M.

“…Two possible schemes of carbonate formation (with and without water participation) in cationic form zeolites are considered. Activation energy for the…”
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Probing Short‐Range Correlations in the van der Waals Magnet CrSBr by Small‐Angle Neutron Scattering by Rybakov, Andrey, Boix‐Constant, Carla, Alba Venero, Diego, van der Zant, Herre S. J., Mañas‐Valero, Samuel, Coronado, Eugenio

“…The layered metamagnet CrSBr offers a rich interplay between magnetic, optical, and electrical properties that can be extended down to the two‐dimensional (2D)…”
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Influence of alkali cations on the inter-conversion of extra-framework aluminium species in dealuminated zeolites by Rybakov, Andrey A., Larin, Alexander V., Zhidomirov, Georgy M.

“…The concert mechanism for proton and Na+ exchange for the explanation of Na+ effect at the limiting stage of the EFAL transformation. •Poisoning Na+ effect is…”
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Computational Differentiation of Brønsted Acidity Induced by Alkaline Earth or Rare Earth Cations in Zeolites by Rybakov, Andrey A, Larin, Alexander V, Zhidomirov, Georgy M

“…For bi- and trivalent Me q+ (Me = metal) cations of alkaline earth (AE) and rare earth (RE) metals, respectively, the formation of the nonacid MeOH(q‑1)+…”
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The role of water in the elastic properties of aluminosilicate zeolites: DFT investigation by Bryukhanov, Ilya A., Rybakov, Andrey A., Larin, Alexander V., Trubnikov, Dmitry N., Vercauteren, Daniel P.

“…The bulk and Young moduli and heats of hydration have been calculated at the DFT level for fully optimized models of all-siliceous and cationic zeolites with…”
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Role of Distant Al Atoms in Alkaline Earth Zeolites for Stabilization of Hydroxyl Groups by Larin, Alexander V, Rybakov, Andrey A, Zhidomirov, Georgy M

“…The traditional point of view about water cleavage at divalent cations in alkaline earth (AE) mordenite (MOR) and faujasite (FAU) zeolites was not supported by…”
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Carbonates in Zeolites: Formation, Properties, Reactivity by Rybakov, Andrey A., Bryukhanov, Ilya A., Larin, Alexander V., Zhidomirov, Georgy M.

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Oxide clusters as source of the third oxygen atom for the formation of carbonates in alkaline earth dehydrated zeolites by Larin, Alexander V., Rybakov, Andrey A., Zhidomirov, Georgii M., Mace, Amber, Laaksonen, Aatto, Vercauteren, Daniel P.

“…Cluster and periodic type QM optimizations of the 3D structures and evaluations of the IR spectra confirm that the oxygen atoms of metal oxide species…”
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Carbonate “door” in the NaKA zeolite as the reason of higher CO2 uptake relative to N2 by Larin, Alexander V., Mace, Amber, Rybakov, Andrey A., Laaksonen, Aatto

“…[Display omitted] ► The carbonate influence on the alkali cation mobility is first shown. ► Both isolated cluster and periodic modeling is performed. ►…”
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Internal (SiH)X groups, X = 1-4, in microcrystalline hydrogenated silicon and their IR spectra on the basis of periodic DFT modelling by Larin, Alexander V., Milyaeva, Dar'ya V., Rybakov, Andrey A., Bezrukov, Dmitrii S., Trubnikov, Dmitrii N.

“…Vibrational Si-H frequencies were calculated on the basis of density functional theory (DFT) using periodic boundary conditions for N-Si voids, N < 8, in…”
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Cover Feature: Magnon Sensing of NO, NO2 and NH3 Gas Capture on CrSBr Monolayer (Chem. Eur. J. 51/2024) by Rivero‐Carracedo, Gonzalo, Rybakov, Andrey, Baldoví, José J.

“…The Cover Feature represents a gas‐sensing device in which a single layer of the 2D van der Waals ferromagnet CrSBr is embedded. The 2D material has Br…”
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Double-Dimeric Versus Tetrameric Cells for Quantum Cellular Automata: a Semiempirical Approach to Evaluation of Cell–Cell Responses Combined with Quantum-Chemical Modeling of Molecular Structures by Palii, Andrew, Zilberg, Shmuel, Rybakov, Andrey, Tsukerblat, Boris

“…Quantum dot cellular automata is a computing paradigm based on transistor-free logic, which in turn relies on the idea of encoding binary information in…”
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Magnon Straintronics in the 2D van der Waals Ferromagnet CrSBr from First-Principles by Esteras, Dorye L., Rybakov, Andrey, Ruiz, Alberto M., Baldoví, José J.

“…The recent isolation of two-dimensional (2D) magnets offers tantalizing opportunities for spintronics and magnonics at the limit of miniaturization. One of the…”
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Magnon Sensing of NO, NO 2 and NH 3 Gas Capture on CrSBr Monolayer by Rivero-Carracedo, Gonzalo, Rybakov, Andrey, Baldoví, José J

“…Air pollution and greenhouse emissions are significant problems across various sectors, urging the need for advanced technologies to detect and capture harmful…”
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Magnon Sensing of NO, NO2 and NH3 Gas Capture on CrSBr Monolayer by Rivero‐Carracedo, Gonzalo, Rybakov, Andrey, Baldoví, José J.

“…Air pollution and greenhouse emissions are significant problems across various sectors, urging the need for advanced technologies to detect and capture harmful…”
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Probing the Spin Dimensionality in Single‐Layer CrSBr Van Der Waals Heterostructures by Magneto‐Transport Measurements by Boix‐Constant, Carla, Mañas‐Valero, Samuel, Ruiz, Alberto M., Rybakov, Andrey, Konieczny, Krzysztof Aleksander, Pillet, Sébastien, Baldoví, José J., Coronado, Eugenio

“…2D magnetic materials offer unprecedented opportunities for fundamental and applied research in spintronics and magnonics. Beyond the pioneering studies on 2D…”
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