Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Dmitry Bocharov"'
In this article, we study the competing oxygen evolution and hydrogen peroxide (H2O2) formation reactions for periodic models of graphene with different active-site concentrations by means of densi...
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fcd566fedc16cebbd63aa174f545723
https://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&origin=inward&scp=85106390107
https://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&origin=inward&scp=85106390107
Machine-learning potentials for materials, namely the moment tensor potentials (MTPs), were validated using experimental EXAFS spectra for the first time. The MTPs for four metals (bcc W and Mo, fcc Cu and Ni) were obtained by the active learning alg
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7696f06dcd022f11f0aae7d9455d7e8e
Autor:
Dmitry Bocharov, G. Zvejnieks, Maksim Nailyevich Sokolov, Yuri A. Mastrikov, Veera Krasnenko, Eugene A. Kotomin
Publikováno v:
Catalysts
Volume 11
Issue 11
Catalysts, Vol 11, Iss 1326, p 1326 (2021)
Volume 11
Issue 11
Catalysts, Vol 11, Iss 1326, p 1326 (2021)
The financial support of M-ERA.NET2 Sun2Chem project is greatly acknowledged by E.K. Authors thank Dr. Marjeta Ma?ek Kr?manc and prof. Chi-Sheng Wu, for the fruitful discussions. The financial support of FLAG-ERA JTC project To2Dox is acknowledged by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b1405a7faf0effcac72acbf3335628f
https://www.mdpi.com/2073-4344/11/11/1326
https://www.mdpi.com/2073-4344/11/11/1326
Autor:
Stephane Kenmoe, Dmitry Bocharov, Sergei Piskunov, Oleg Lisovski, Eckhard Spohr, Yuri F. Zhukovskii
Publikováno v:
Computational Condensed Matter. 15:69-78
Solar light driven hydrogen evolution is one focus of modern materials research. Among the different emerging technologies, particular interest is devoted towards metal oxide photocatalysts in the form of various 1D nanostructures. Presently, the mis
Autor:
Dmitry Bocharov, Eckhard Spohr, Stephane Kenmoe, Sergei Piskunov, Oleg Lisovski, Yuri F. Zhukovskii
Publikováno v:
The Journal of Physical Chemistry B. 122:5432-5440
We use ab initio molecular dynamics simulations to study the adsorption of thin water films with 1 and 2 ML coverage on anatase TiO2 (001) nanotubes. The nanotubes are modeled as 2D slabs, which consist of partially constrained and partially relaxed
Publikováno v:
Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques. 11:78-86
Titanium dioxide nanotubes (NTs) built from various initial 2D models of TiO2 (a promising catalyst for water splitting) are investigated via density functional theory using the B3LYP hybrid exchange-correlation functional in the localized basis set
Publikováno v:
IOP Conference Series: Materials Science and Engineering
The calculations were performed on the Paul Scherrer Institute cluster Merlin4, HPC resources of the Swiss National Supercomputing Centre in Lugano (project ID s626) as well as at the Latvian SuperCluster (LASC). Authors are greatly indebted to S. Al
Autor:
Stefano Bellucci, Sergei Piskunov, Dmitry Bocharov, Yuri F. Zhukovskii, Alexander Platonenko, Robert A. Evarestov
Publikováno v:
Scientific Reports
Scientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
Scientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
Financial support provided by Scientific Research Project for Students and Young Researchers Nr. SJZ/2016/17 implemented at the Institute of Solid State Physics, University of Latvia, is greatly acknowledged. A.P. and R.E. express their gratitude to
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::792ae949d3cb16ab70c4d08ef3250454
https://www.nature.com/articles/s41598-017-11236-7
https://www.nature.com/articles/s41598-017-11236-7
Autor:
Matthias Martin, Melanie Chollet, Juris Purans, Dmitry Bocharov, Alexei Kuzmin, Daniel Grolimund, Eugene A. Kotomin, Johannes Bertsch, Matthias Krack
Publikováno v:
Progress in Nuclear Energy
This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s444. The resource allocation within the PSI share at CSCS and on the PSI compute cluster Merlin4 is also acknowledged. D. B. is grateful for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb5b5670074d7ae1feddfa4932b3a15d
https://dspace.lu.lv/dspace/handle/7/52410
https://dspace.lu.lv/dspace/handle/7/52410
Autor:
Aleksandr Kalinko, Robert A. Evarestov, Shehab E. Ali, Sergei Piskunov, Dmitry Bocharov, Francesco Rocca, Alexei Kuzmin, Pjotrs A. Žguns, Juris Purans
Publikováno v:
Physical Review B. 93
Scandium fluoride (${\mathrm{ScF}}_{3}$), having cubic ${\mathrm{ReO}}_{3}$-type structure, has attracted much scientific attention due to its rather strong negative thermal expansion (NTE) in the broad temperature range from 10 to 1100 K. Here we us