Zobrazeno 1 - 10
of 65
pro vyhledávání: '"Eremin Roman"'
Autor:
Novitskiy, Lev, Lazarev, Vladimir, Tiutiulnikov, Mikhail, Vakhrameev, Nikita, Eremin, Roman, Humonen, Innokentiy, Kuznetsov, Andrey, Dimitrov, Denis, Budennyy, Semen
For a very long time, computational approaches to the design of new materials have relied on an iterative process of finding a candidate material and modeling its properties. AI has played a crucial role in this regard, helping to accelerate the disc
Externí odkaz:
http://arxiv.org/abs/2411.03156
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not discussed enough.
Externí odkaz:
http://arxiv.org/abs/2410.13873
Autor:
Zolotarev Pavel, Eremin Roman
Publikováno v:
EPJ Web of Conferences, Vol 201, p 02004 (2019)
Doping and intercalation ion disordering complicate drastically computer modeling of cathode material properties and behavior during charge-discharge processes. For layered cathode material, parameters of the energetically favored entries of composit
Externí odkaz:
https://doaj.org/article/7e0609d555164d8b99bbef53d01b1237
Publikováno v:
EPJ Web of Conferences, Vol 201, p 02005 (2019)
In the scope of this study, the Ag2S·CdS·3SnS2 solid electrolyte disordered in the Cd/Sn sublattice is explored by means of the approach involving configurational space (CS) setting and first-principles calculations. Within the density functional t
Externí odkaz:
https://doaj.org/article/ec08b01abeaf4c2e963c7a96d85d10de
Autor:
Zolotarev Pavel, Eremin Roman
Publikováno v:
EPJ Web of Conferences, Vol 177, p 02005 (2018)
Modification of existing solid electrolyte and cathode materialsis a topic of interest for theoreticians and experimentalists. In particular, itrequires elucidation of the influence of dopants on the characteristics of thestudying materials. For the
Externí odkaz:
https://doaj.org/article/931118a2083d4f23874bc666674bc292
Publikováno v:
EPJ Web of Conferences, Vol 177, p 02001 (2018)
Here we present results of density functional theory (DFT) study of delithiated structures of layered LiNiO2 (LNO, Li12Ni12O24 model) cathode material and its doped analogue LiNi0.833Co0.083Al0.083O2 (N10C1A1, Li12Ni10CoAlO24 model). The paper is aim
Externí odkaz:
https://doaj.org/article/e7d1b08aa45349438bd29a57239b1fb2
Autor:
Korovin, Alexey N., Humonen, Innokentiy S., Samtsevich, Artem I., Eremin, Roman A., Vasilyev, Artem I., Lazarev, Vladimir D., Budennyy, Semen A.
Publikováno v:
Materials Today Chemistry 2023, 30, 101541
The discovery of new catalysts is one of the significant topics of computational chemistry as it has the potential to accelerate the adoption of renewable energy sources. Recently developed deep learning approaches such as graph neural networks (GNNs
Externí odkaz:
http://arxiv.org/abs/2207.05013
Autor:
Eremin, Roman A., Humonen, Innokentiy S., Kazakov, Alexey A., Lazarev, Vladimir D., Pushkarev, Anatoly P., Budennyy, Semen A.
Publikováno v:
In Computational Materials Science 25 January 2024 232
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