D. Bocharov

发表

Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations

D. Grolimund, J. Purans, E. Kotomin, 2017 .

UNIVERSITY OF LATVIA FACULTY OF PHYSICS AND MATHEMATICS

D. Bocharov, 2011 .

Ab initio simulations on N and S co-doped titania nanotubes for photocatalytic applications

S. Piskunov, E. Spohr, Y. Zhukovskii, 2015 .

Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and sub-surface vacancies

E. Kotomin, Y. Zhukovskii, D. Gryaznov, 2010, 1008.5311.

Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces

A. I. Popov, J. Purans, A. Popov, 2022, Symmetry.

Validation of moment tensor potentials for fcc and bcc metals using EXAFS spectra

A. Shapeev, A. Kuzmin, D. Bocharov, 2021, Computational Materials Science.

Ab initio calculations of doped TiO2 anatase (101) nanotubes for photocatalytical water splitting applications

S. Piskunov, E. Spohr, Y. Zhukovskii, 2016 .

Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride

E. Kotomin, Y. Zhukovskii, D. Gryaznov, 2012, 1211.5695.

Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and sub-surface vacancies

E. Kotomin, Y. Zhukovskii, D. Gryaznov, 2010, 1008.5311.

DFT calculations of point defects on UN(001) surface

E. Kotomin, Y. Zhukovskii, D. Gryaznov, 2010, 1008.5310.

Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium

E. Kotomin, Y. Zhukovskii, D. Gryaznov, 2013 .

Nanodisperse Nickel Ferrite: Methods of Production, Structure and Magnetic Properties

J. Grabis, A. Krumina, M. Maiorov, 2012 .

2D Slab Models of Nanotubes Based on Tetragonal TiO2 Structures: Validation over a Diameter Range

S. Piskunov, S. Kenmoe, D. Bocharov, 2021, Nanomaterials.

Ab initio computations of BaZrO3, CaTiO3, SrTiO3 perovskite as well as WO3 and ReO3 (001) surfaces

A. I. Popov, J. Purans, S. Kruchinin, 2022, Low Temperature Physics.

2D slab models of TiO2 nanotubes for simulation of water adsorption: Validation over a diameter range

S. Piskunov, S. Kenmoe, D. Bocharov, 2020 .

Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures

A. I. Popov, J. Purans, A. Popov, 2022, Condensed Matter.

Quantum chemical simulations of titanium dioxide nanotubes used for photocatalytic water splitting

S. Piskunov, Y. Zhukovskii, D. Bocharov, 2017, Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques.

First principles calculations of oxygen adsorption on the UN(0 0 1) surface

R. Evarestov, E. Kotomin, Y. Zhukovskii, 2010, 1008.5321.

Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: The effect of the supercell size

A. Kuzmin, M. Krack, D. Bocharov, 2020, 2002.10414.

Local structure of perovskites ReO3 and ScF3 with negative thermal expansion: interpretation beyond the quasiharmonic approximation

S. Piskunov, A. Kuzmin, A. Kalinko, 2016 .

Electronic structure of cubic ScF$_3$ from first-principles calculations

S. Piskunov, A. Kuzmin, D. Bocharov, 2012, 1211.5697.

Negative thermal expansion of ScF3: first principles vs empirical molecular dynamics

A. Kuzmin, M. Krack, D. Bocharov, 2019, IOP Conference Series: Materials Science and Engineering.

Ab Initio Calculations on the Electronic Structure and Photocatalytic Properties of Two‐Dimensional WS2 (0001) Nanolayers of Varying Thickness

R. Evarestov, S. Piskunov, Y. Zhukovskii, 2018, physica status solidi (RRL) - Rapid Research Letters.

Interpretation of the Cu K-edge EXAFS spectra of Cu3N using ab initio molecular dynamics

J. Timoshenko, A. Kuzmin, A. Kalinko, 2020 .

C-, N-, S-, and Fe-Doped TiO2 and SrTiO3 Nanotubes for Visible-Light-Driven Photocatalytic Water Splitting: Prediction from First Principles

S. Piskunov, E. Spohr, Y. Zhukovskii, 2015 .

Fe-Doped TiO 2 and SrTiO 3 Nanotubes for Visible-Light-Driven Photocatalytic Water Splitting : Prediction from First Principles

S. Piskunov, E. Spohr, Y. Zhukovskii, 2015 .

First-principles calculations on Fe-Pt nanoclusters of various morphologies

R. Evarestov, S. Bellucci, S. Piskunov, 2017, Scientific Reports.

A first‐principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations

Robert A. Evarestov, Andrei V. Bandura, M. V. Losev, 2008, J. Comput. Chem..

S. Piskunov, E. Spohr, Y. Zhukovskii, .

Doped 1D Nanostructures of Transition‐metal Oxides: First‐principles Evaluation of Photocatalytic Suitability

R. Evarestov, S. Piskunov, Y. Zhukovskii, 2017 .

First Principle Evaluation of Photocatalytic Suitability for TiO2-Based Nanotubes

Y. Zhukovskii, D. Bocharov, A. Chesnokov, 2016 .

A Universal Approach to Quantify Overpotential-Dependent Selectivity Trends for the Competing Oxygen Evolution and Peroxide Formation Reactions: A Case Study on Graphene Model Electrodes

K. Exner, D. Bocharov, A. Ivanova, 2021 .

CO2 and CH2 Adsorption on Copper-Decorated Graphene: Predictions from First Principle Calculations

S. Piskunov, J. Kleperis, Y. Zhukovskii, 2022, Crystals.

Local Structure Studies of Ti for SrTi16O3 and SrTi18O3 by Advanced X-ray Absorption Spectroscopy Data Analysis

A. Dejneka, J. Timoshenko, A. Sarakovskis, 2015 .

Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting

A. I. Popov, A. Popov, S. Piskunov, 2023, Electronic Materials.

Excited States Calculations of MoS2@ZnO and WS2@ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications

A. Popov, S. Piskunov, B. Polyakov, 2021, Energies.

Improvement of Heat Dissipation in Ag/Ni Substrates for Testing Cu-TiO2/TiO2-Modified Filters Using SERS Spectroscopy

S. Piskunov, H. Bandarenka, U. Sharopov, 2023, Crystals.

Critical review on experimental and theoretical studies of elastic properties of wurtzite-structured ZnO nanowires

A. Šutka, S. Oras, S. Vlassov, 2023, Nanotechnology Reviews.

Ab initio modelling of titanium impurities in α-Fe lattice

E. Kotomin, M. Sokolov, Y. Zhukovskii, 2020 .

Water Splitting on Multifaceted SrTiO3 Nanocrystals: Computational Study

G. Zvejnieks, E. Kotomin, V. Krasnenko, 2021, Catalysts.

Interpretation of unexpected behavior of infrared absorption spectra of ScF 3 beyond the quasiharmonic approximation

R. Evarestov, S. Piskunov, A. Kuzmin, 2016 .

Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS2 by X-ray absorption spectroscopy and ab initio molecular dynamics simulations

E. Welter, A. Kuzmin, A. Kalinko, 2023, Materials Today Communications.

Different strategies for GaN-MoS2 and GaN-WS2 core-shell nanowire growth

S. Piskunov, B. Polyakov, D. Bocharov, 2022, Applied Surface Science.

Ir impurities in $$\alpha$$- and $$\beta$$-$$\text {Ga}_{2}\text {O}_{3}$$ and their detrimental effect on p-type conductivity

Anatoli I. Popov, S. Piskunov, D. Bocharov, 2023, Scientific Reports.

Ir impurities in α ‑ and β ‑ Ga 2 O 3 and their detrimental effect on p‑type conductivity

A. Popov, S. Piskunov, D. Bocharov, 2023 .

First principles modeling of 3d-metal doped three-layer fluorite-structured TiO2 (4,4) nanotube to be used for photocatalytic hydrogen production

S. Piskunov, E. Spohr, Y. Zhukovskii, 2017 .

First principles modeling of 3 d-metal doped three-layer fl uorite-structured TiO 2 ( 4 , 4 ) nanotube to be used for photocatalytic hydrogen production

S. Piskunov, E. Spohr, D. Bocharov, 2022 .

Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures

Roberts Eglitis, D. Bocharov, Ran Jia, 2023, Crystals.

First Principles Simulations on Surface Properties and Oxidation of Nitride Nuclear Fuels

E. Kotomin, Y. Zhukovskii, D. Gryaznov, 2012 .

Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications

A. Popov, S. Piskunov, M. Brik, 2023, Energies.

Chemisorption of a molecular oxygen on the UN(0 0 1) surface: Ab initio calculations

E. Kotomin, Y. Zhukovskii, D. Bocharov, 2009, 1008.5323.

First Principles Calculations of Hydrogen Evolution Reaction and Proton Migration on Stepped Surfaces of SrTiO 3

G. Zvejnieks, E. Kotomin, V. Krasnenko, 2023, Advanced Theory and Simulations.

Influence of Au, Ag, and Cu Adatoms on Optical Properties of TiO2 (110) Surface: Predictions from RT-TDDFT Calculations

S. Piskunov, E. Kotomin, M. Brik, 2022, Crystals.

Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

A. Kuzmin, M. Krack, K. Klementiev, 2021, Materials.

Interpretation of the U L3-edge EXAFS in uranium dioxide using molecular dynamics and density functional theory simulations

D. Grolimund, E. Kotomin, A. Kuzmin, 2016 .

Ultraviolet Exposure Improves SERS Activity of Graphene-Coated Ag/ZrO2 Substrates

H. Bandarenka, A. Burko, D. Bocharov, 2023, Crystals.

Excited State Calculations of Cu-Doped Anatase TiO2 (101) and (001) Nanofilms

E. Kotomin, H. Bandarenka, D. Bocharov, 2024, Crystals.