Effect of spin polarization and supercell size on specific energy and electronic structure of MoS2 edge calculated by DFT method in the plane-wave basis

Autor: E. A. Permyakov, V. M. Kogan, Vladimir V. Maximov

Publikováno v: Mendeleev Communications. 31:532-535

The effect of supercell size in the ribbon model of molybdenum disulfide edge on the cell electronic structure and specific energy was investigated, with and without spin polarization. The differences found were discussed in terms of electron count.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6cd7bb6ad7b4216f9c43b6edea66cb68
https://doi.org/10.1016/j.mencom.2021.07.032

ON THE CLASSIFICATION OF FUNCTIONS OF THREE-VALUED LOGIC FOR PRECOMPLETE CLASSES

Autor: E. A. Permyakov

Publikováno v: COLLECTION OF REPORTS OF THE XVII CONFERENCE ON FUNDAMENTAL AND APPLIED PROBLEMS OF PHYSICS (young scientists, postgraduates and students)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c473959d2fd51756995d089acf2c6559
https://doi.org/10.31554/978-5-7925-0592-6-2020-26-27

Experimental and computational study of syngas and ethanol conversion mechanisms over K-modified transition metal sulfide catalysts

Autor: E. A. Permyakov, V. M. Kogan, P. A. Nikul’shin, V. S. Dorokhov, V.V. Maximov

Publikováno v: Journal of Catalysis. 344:841-853

Catalysts with the common composition KCoMoS/C/Al2O3 were synthesized, characterized by physicochemical methods, and tested in the synthesis of alcohols from CO and H2. It was noted that carbon supported on alumina promoted alcohol synthesis by enhan

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8fea1193104bd73d23f9079d8c606a63
https://doi.org/10.1016/j.jcat.2016.08.005

Modern concepts on catalysis of hydroprocessing and synthesis of alcohols from syngas by transition metal sulfides

Autor: V. M. Kogan, A. L. Lapidusa, V. S. Dorokhov, A. V. Mozhaev, E. A. Permyakov, P. A. Nikul’shin, D. I. Ishutenko, Oleg L. Eliseev, N. N. Rozhdestvenskaya

Publikováno v: Russian Chemical Bulletin. 63:332-345

A concept on the dynamic nature of active centers (AC) of the catalysts based on transition metal sulfides is described. The concept formed the basis of a “dynamic” model, according to which AC formed and functioning under the reaction conditions

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a68102badf65015858cba1d7f13e44b0
https://doi.org/10.1007/s11172-014-0434-9

A way to increase the prediction quality for the large set of molecular graphs by using the k-NN classifier

Autor: E. A. Permyakov, Alexey Shestov, A. V. Perevoznikov, M. I. Kumskov

Publikováno v: Pattern Recognition and Image Analysis. 21:545-548

A way to solve the QSAR problem (Quantitative Structure-Activity Relationship) by selecting the molecular graph descriptors using the k-NN classifier is presented. The predictive models by using the search and without it are generated and compared, a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::eaad3a59cb8963f7a86e63808734b58c
https://doi.org/10.1134/s1054661811020866