| 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 | 142 | 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 | 37 | 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 | 35 | 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 |
| 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 | 31 | 2022 |
| 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 | 30 | 2018 |
| Interpretation of unexpected behavior of infrared absorption spectra of beyond the quasiharmonic approximation S Piskunov, PA Žguns, D Bocharov, A Kuzmin, J Purans, A Kalinko, ... Physical Review B 93 (21), 214101, 2016 | 29 | 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 | 28 | 2016 |
| Electronic charge redistribution in LaAlO(001) thin films deposited at SrTiO(001) substrate: First-principles analysis and the role of stoichiometry A Sorokine, D Bocharov, S Piskunov, V Kashcheyevs Physical Review B—Condensed Matter and Materials Physics 86 (15), 155410, 2012 | 24 | 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 | 22 | 2023 |
| 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 | 22 | 2020 |
| 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 | 21 | 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 | 20 | 2017 |
| 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 | 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 | 19 | 2015 |
| 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 | 18 | 2019 |
| 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 | 17 | 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 | 14 | 2016 |
