C-, N-, S-, and Fe-Doped TiO2 and SrTiO3 Nanotubes for Visible-Light-Driven Photocatalytic Water Splitting: Prediction from First Principles S Piskunov, O Lisovski, J Begens, D Bocharov, YF Zhukovskii, M Wessel, ...
The Journal of Physical Chemistry C 119 (32), 18686-18696, 2015
137 2015 A first‐principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations RA Evarestov, AV Bandura, MV Losev, EA Kotomin, YF Zhukovskii, ...
Journal of computational chemistry 29 (13), 2079-2087, 2008
50 2008 DFT calculations of point defects on UN (001) surface D Bocharov, D Gryaznov, YF Zhukovskii, EA Kotomin
Surface science 605 (3-4), 396-400, 2011
36 2011 Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and sub-surface vacancies D Bocharov, D Gryaznov, YF Zhukovskii, EA Kotomin
Journal of nuclear materials 416 (1-2), 200-204, 2011
35 2011 Chemisorption of a molecular oxygen on the UN (0 0 1) surface: Ab initio calculations YF Zhukovskii, D Bocharov, EA Kotomin
Journal of nuclear materials 393 (3), 504-507, 2009
34 2009 First principles calculations of oxygen adsorption on the UN (0 0 1) surface YF Zhukovskii, D Bocharov, EA Kotomin, RA Evarestov, AV Bandura
Surface Science 603 (1), 50-53, 2009
32 2009 Water Adsorption on Clean and Defective Anatase TiO2 (001) Nanotube Surfaces: A Surface Science Approach S Kenmoe, O Lisovski, S Piskunov, D Bocharov, YF Zhukovskii, E Spohr
The Journal of Physical Chemistry B 122 (21), 5432-5440, 2018
27 2018 Ab Initio Computations of O and AO as well as ReO2 , WO2 and BO2 -Terminated ReO3 , WO3 , BaTiO3 , SrTiO3 and BaZrO3 (001) Surfaces RI Eglitis, J Purans, AI Popov, D Bocharov, A Chekhovska, R Jia
Symmetry 14 (5), 1050, 2022
25 2022 Interpretation of unexpected behavior of infrared absorption spectra of S Piskunov, PA Žguns, D Bocharov, A Kuzmin, J Purans, A Kalinko, ...
Physical Review B 93 (21), 214101, 2016
25 2016 Ab initio calculations of doped TiO2 anatase (101) nanotubes for photocatalytical water splitting applications O Lisovski, A Chesnokov, S Piskunov, D Bocharov, YF Zhukovskii, ...
Materials Science in Semiconductor Processing 42, 138-141, 2016
24 2016 Electronic charge redistribution in LaAlO A Sorokine, D Bocharov, S Piskunov, V Kashcheyevs
Physical Review B 86 (15), 155410, 2012
23 2012 Review of first principles simulations of STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures RI Eglitis, D Bocharov, S Piskunov, R Jia
Crystals 13 (5), 799, 2023
20 2023 Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride D Bocharov, D Gryaznov, YF Zhukovskii, EA Kotomin
Journal of nuclear materials 435 (1-3), 102-106, 2013
20 2013 Doped 1D Nanostructures of Transition‐metal Oxides: First‐principles Evaluation of Photocatalytic Suitability YF Zhukovskii, S Piskunov, O Lisovski, D Bocharov, RA Evarestov
Israel Journal of Chemistry 57 (6), 461-476, 2017
19 2017 Ab initio simulations on N and S co-doped titania nanotubes for photocatalytic applications A Chesnokov, O Lisovski, D Bocharov, S Piskunov, YF Zhukovskii, ...
Physica Scripta 90 (9), 094013, 2015
18 2015 Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: The effect of the supercell size D Bocharov, M Krack, Y Rafalskij, A Kuzmin, J Purans
Computational Materials Science 171, 109198, 2020
17 2020 Ab Initio Calculations on the Electronic Structure and Photocatalytic Properties of Two‐Dimensional WS2 (0001) Nanolayers of Varying Thickness D Bocharov, S Piskunov, YF Zhukovskii, RA Evarestov
physica status solidi (RRL)–Rapid Research Letters 13 (1), 1800253, 2019
17 2019 First principles modeling of 3d-metal doped three-layer fluorite-structured TiO2 (4, 4) nanotube to be used for photocatalytic hydrogen production D Bocharov, S Piskunov, YF Zhukovskii, E Spohr, PN D'yachkov
Vacuum 146, 562-569, 2017
17 2017 Excited States Calculations of MoS2 @ZnO and WS2 @ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications YP Lin, B Polyakov, E Butanovs, AA Popov, M Sokolov, D Bocharov, ...
Energies 15 (1), 150, 2021
15 2021 Electronic structure of cubic ScF3 from first-principles calculations D Bocharov, P Žguns, S Piskunov, A Kuzmin, J Purans
Low Temperature Physics 42 (7), 556-560, 2016
13 2016 
