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Aleksandr A. Shubin

Institute of Solid State Chemistry and Mechanochemistry SB RAS

Kutateladze-street, 18, Novosibirsk 630090, Russia

Novosibirsk, 630090

Russia

  • Institute of Solid State Chemistry and Mechanochemistry SB RAS

SCHOLARLY PAPERS

4

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115

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Scholarly Papers (4)

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1.

Machine Learning-Based Predicting of the Equilibrium Cation Distribution in Faujasite-Type Zeolites

Number of pages: 29 Posted: 26 Jul 2025
Ivan Grenev, Matvey E. Bobkov, Anton D. Ivanov, Anastasiia I. Uliankina and Aleksandr A. Shubin
Novosibirsk State University, Novosibirsk State University, Novosibirsk State University, Omsk State Technical University and Institute of Solid State Chemistry and Mechanochemistry SB RAS
Downloads 37 (1,222,651)

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Zeolites, FAU, cation distribution, database, replica-exchange Monte Carlo, force field

2.

Unraveling the “O-” Electron State in Perovskites on the Example of Srfeo3 by Means of Plane-Wave Dft

Number of pages: 20 Posted: 13 Nov 2024
Nikita A. Afimchenko, Aleksandr A. Shubin, Igor L. Zilberberg and Alexander P. Nemudry
Institute of Solid State Chemistry and Mechanochemistry SB RAS, Institute of Solid State Chemistry and Mechanochemistry SB RAS, Institute of Solid State Chemistry and Mechanochemistry SB RAS and Institute of Solid State Chemistry and Mechanochemistry SB RAS
Downloads 36 (1,249,711)

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The "O-" state in the ABO3 type perovskite plane-wave DFT peroxo group on the surface as well as in the bulk of SrFeO3The O-O bonding confines two electron holes freezing the "3+" oxidation state for two iron ions

3.

Unraveling the “O-” electron state in perovskites on the example of SrFeO3 by means of plane-wave DFT

Number of pages: 21 Posted: 18 Dec 2025
Nikita A. Afimchenko, Aleksandr A. Shubin, Igor L. Zilberberg and Alexander P. Nemudry
Institute of Solid State Chemistry and Mechanochemistry SB RAS, Institute of Solid State Chemistry and Mechanochemistry SB RAS, Institute of Solid State Chemistry and Mechanochemistry SB RAS and Institute of Solid State Chemistry and Mechanochemistry SB RAS
Downloads 24 (1,424,331)

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strontium ferritesuperoxo and peroxo group on the surfacenegative charge-transfer energyplane-wave DFT

4.

Machine learning-based predicting of the equilibrium cation distribution in faujasite-type zeolites

Number of pages: 31 Posted: 28 Aug 2025
Ivan Grenev, Matvey E. Bobkov, Anton D. Ivanov, Anastasiia I. Uliankina and Aleksandr A. Shubin
Novosibirsk State University, Novosibirsk State University, Novosibirsk State University, Omsk State Technical University and Institute of Solid State Chemistry and Mechanochemistry SB RAS
Downloads 18 (1,481,165)

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zeolites, FAU, cation distribution, replica-exchange Monte Carlo, force field