Y. Zhukovskii

E. Kotomin, Y. Zhukovskii, D. Gryaznov, 2017, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms.

First-principles calculations of oxygen interstitials in corundum: a site symmetry approach.

R. Evarestov, E. Kotomin, Y. Zhukovskii, 2017, Physical chemistry chemical physics : PCCP.

Ab initio simulations on Frenkel pairs of radiation defects in corundum

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

Atomistic Theory of the Growth Mode for a Thin Metallic Film on an Isulating Substrate

D. Fuks, S. Dorfman, E. Kotomin, 2002 .

Atomistic Modeling of a New Storage

J. Maier, E. Kotomin, Y. Zhukovskii, 2008 .

Simulation of Young’s moduli for hexagonal ZnO [0 0 0 1]-oriented nanowires: first principles and molecular mechanical calculations

S. I. Lukyanov, R. Evarestov, S. Piskunov, 2017 .

Size and shape of three-dimensional Cu clusters on a MgO"001… substrate: Combined ab initio and thermodynamic approach

A. Stoneham, D. Fuks, E. Kotomin, 2006 .

Cluster simulations of structural transformations in yellow arsenic

Y. Zhukovskii, R. Kalendarev, 2001 .

Ab initio simulation of yttrium oxide nanocluster formation on fcc Fe lattice

A. Möslang, E. Kotomin, Y. Zhukovskii, 2010 .

CNT-Fe-Pt interconnect electromagnetic simulations for magnetically stimulated CNT growth and novel memory nanodevices

A. Capobianchi, S. Bellucci, F. Micciulla, 2014 .

Simulation of electromagnetic properties in carbon nanotubes and graphene-based nanostructures

S. Bellucci, Y. Zhukovskii, Y. Shunin, 2012 .

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.

Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions

S. Piskunov, Y. Zhukovskii, A. Gopejenko, 2017 .

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

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

The Effect of Oxygen Vacancies on the Atomic and Electronic Structure of Cubic ABO3 Perovskite Bulk and the (001) Surface: Ab initio Calculations

D. Ellis, S. Piskunov, E. Kotomin, 2009 .

Hybrid DFT calculations of the F centers in cubic ABO3 perovskites

D. Ellis, S. Piskunov, E. Kotomin, 2008 .

Ab initio modeling of copper adhesion on regular BaTiO3(001) surfaces

S. Piskunov, E. Kotomin, G. Borstel, 2005 .

Ab initio simulations on AgCl(1 1 1) surface and AgCl(1 1 1)/α-Al2O3(0 0 0 1) interface

J. Maier, E. Kotomin, Y. Zhukovskii, 2005 .

Ab initio modelling of silver adhesion on the corundum (0001) surface

J. Maier, D. Fuks, S. Dorfman, 2003 .

Hartree–Fock study of adhesion and charge redistribution on the Ag/MgO(0 0 1) interface

D. Fuks, S. Dorfman, E. Kotomin, 2001 .

Modelling of silver adhesion on MgO(100) surface with defects

A. Stoneham, P. Jacobs, E. Kotomin, 2000 .

Ab initio thermodynamics for the growth of ultra-thin Cu film on a perfect MgO(001) surface

D. Fuks, S. Dorfman, E. Kotomin, 2005 .

Adsorption of single Ag and Cu atoms on regular and defective MgO(001) substrates: an ab initio study

E. Kotomin, G. Borstel, Y. Zhukovskii, 2004 .

Theory of the growth mode for a thin metallic film on an insulating substrate

A. Stoneham, D. Fuks, S. Dorfman, 2002 .

Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice

E. Kotomin, M. Sokolov, Y. Zhukovskii, 2018, physica status solidi (b).

Semi-empirical supercell calculations for free- and bound-hole polarons in crystal

R. Nieminen, C. Catlow, A. Sokol, 1997 .

Helium behavior in oxide nuclear fuels: First principles modeling

S. Rashkeev, E. Kotomin, E. Heifets, 2010, 1001.4066.

Ab initio hybrid DFT calculations of BaTiO 3 bulk and BaO-terminated (001) surface F-centers

S. Piskunov, Roberts Eglitis, M. Sokolov, 2017 .

Characterization of the metal-ceramic bonding in the Ag/MgO(001) interface from ab initio calculations

M. Alfredsson, P. Jacobs, K. Hermansson, 2003 .

First-principles modelling of radiation defects in advanced nuclear fuels

D. Parfitt, E. Kotomin, R. Konings, 2008 .

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.

Quantum chemical simulations of bound hold polarons (V Mg centers) in corundum crystals

Yu. F. Zhukovskii, Eugene A. Kotomin, Risto M. Nieminen, 1997, Other Conferences.

Quantum-chemical simulations of free and bound hole polarons in corundum crystal

R. Nieminen, E. Kotomin, A. Stashans, 1997 .

Formation of As8 dimers in molecular solid-state arsenic

Y. Zhukovskii, R. Kalendarev, A. Rodionov, 1997 .

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 of point defects in inorganic nanotubes

S. Piskunov, Y. Zhukovskii, O. Lisovski, 2013 .

First-principles calculations of the atomic and electronic structure of F centers in the bulk and on the (001) surface of SrTiO3

J. Carrasco, R. Evarestov, F. Illas, 2006 .

Periodic models in quantum chemical simulations of F centers in crystalline metal oxides

R. Evarestov, D. Ellis, E. Kotomin, 2007 .

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

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

First principles slab calculations of the regular Cu/MgO(0 0 1) interface

D. Fuks, S. Dorfman, E. Kotomin, 2004 .

Adhesion trends and growth mode of ultra-thin copper films on MgO

A. Stoneham, D. Fuks, S. Dorfman, 2004 .

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..

Resistance simulations for junctions of SW and MW carbon nanotubes with various metal substrates

S. Bellucci, Y. Zhukovskii, Y. Shunin, 2011 .

Evidence for interfacial-storage anomaly in nanocomposites for lithium batteries from first-principles simulations.

P. Balaya, J. Maier, E. Kotomin, 2006, Physical review letters.

Simulation of Fundamental Properties of CNT- and GNR-Metal Interconnects for Development of New Nanosensor Systems

S. Bellucci, Y. Zhukovskii, Y. Shunin, 2012 .

THEORETICAL SIMULATIONS OF NANOELECTRONIC DEVICES : QUANTUM DOTS , NANOWIRES AND CARBON NANOTUBES

Y. Zhukovskii, Y. Shunin, V. Gopeyenko, 2009 .

First principles evaluation on photocatalytic suitability of 2H structured and [0001] oriented WS2 nanosheets and nanotubes

R. Evarestov, S. Piskunov, Y. Zhukovskii, 2019, IOP Conference Series: Materials Science and Engineering.

Electronic and optical properties of pristine, N- and S-doped water-covered TiO2 nanotube surfaces.

S. Piskunov, E. Spohr, Y. Zhukovskii, 2019, The Journal of chemical physics.

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 .

Quantum chemical simulations of doped ZnO nanowires for photocatalytic hydrogen generation

R. Evarestov, S. Piskunov, E. Spohr, 2016 .

Energetic stability and photocatalytic activity of SrTiO3 nanowires: ab initio simulations

R. Evarestov, A. Bandura, Y. Zhukovskii, 2015 .

Comparative analysis of the electronic structures of mono- and bi-atomic chains of IV, III–V and II–VI group elements calculated using the DFT LCAO and LACW methods

S. Piskunov, Y. Zhukovskii, P. D’yachkov, 2015 .

Theoretical simulations of regular and defective aluminium nitride nanotubes

Anatoli I. Popov, C. Balasubramanian, S. Bellucci, 2007 .

First Principles Simulations on Migration Paths of Oxygen Interstitials in MgAl2O4

E. Kotomin, Y. Zhukovskii, D. Gryaznov, 2018, physica status solidi (b).

Structural and electronic properties of single-walled AlN nanotubes of different chiralities and sizes

Anatoli I. Popov, C. Balasubramanian, S. Bellucci, 2006 .

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

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

Formation of linear Ni nanochains inside carbon nanotubes: Prediction from density functional theory

S. Bellucci, S. Piskunov, Y. Zhukovskii, 2013 .

Symmetry and Models of Double-Wall BN and TiO2 Nanotubes with Hexagonal Morphology

R. Evarestov, S. Piskunov, A. Bandura, 2011 .

First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities

R. Evarestov, A. Bandura, Y. Zhukovskii, 2011 .

CNT Arrays Grown upon Catalytic Nickel Particles as Applied in the Nanoelectronic Devices: Ab Initio Simulation of Growth Mechanism

S. Bellucci, S. Piskunov, E. Kotomin, 2012 .

Titania nanotubes modeled from 3- and 6-layered (1 0 1) anatase sheets: Line group symmetry and comparative ab initio LCAO calculations

M. V. Losev, R. Evarestov, S. Piskunov, 2010 .

Polymerization of molecular (yellow) arsenic

Y. Zhukovskii, R. Kalendarev, J. Eiduss, 1996 .

A comparative study of Ag and Cu adhesion on an MgO(001) surface

D. Fuks, S. Dorfman, E. Kotomin, 2004 .

First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface

A. Stoneham, D. Fuks, S. Dorfman, 2004 .

Metal film growth on regular and defective MgO(0 0 1) surface: A comparative ab initio simulation and thermodynamic study

D. Ellis, D. Fuks, E. Kotomin, 2006 .

Effect of electron correlation corrections on phase competition in Ag film on MgO substrate

A. Stoneham, D. Fuks, S. Dorfman, 2002 .

The adhesion properties of the Ag/α-Al2O3(0001) interface: an ab initio study

P. Jacobs, K. Hermansson, E. Kotomin, 2002 .

A comparative analysis of electron spectroscopy and first-principles studies on Cu(Pd) adsorption on MgO

S. Krischok, O. Höfft, E. Kotomin, 2006 .

Comparative theoretical study of the Ag-MgO (100) and (110) interfaces

A. Stoneham, P. Jacobs, E. Kotomin, 1999 .

Ab Initio Modelling of Metal Adhesion to Ceramics with Surface Defects

E. Kotomin, Y. Zhukovskii, 2003 .

Ab initio simulations of silver film adhesion on α-Al2O3 (0 0 0 1) and MgO (1 0 0) surfaces

M. Alfredsson, K. Hermansson, E. Kotomin, 1998 .

A First-Principles Study of the Ag/a-Al2O3(0001) Interface

P. Jacobs, K. Hermansson, E. Kotomin, 2001 .

Differences in the metallic film growth mode between perfect and defective MgO surfaces

D. Ellis, D. Fuks, E. Kotomin, 2007 .

The kinetic MC modelling of reversible pattern formation in initial stages of thin metallic film growth on crystalline substrates

A. Stoneham, G. Zvejnieks, V. Kuzovkov, 2003 .

Transition levels of acceptor impurities in ZnO crystals by DFT-LCAO calculations

M. Zdorovets, E. Kotomin, A. Usseinov, 2018, Journal of Physics: Conference Series.

Ab initio simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches

N. Pugno, S. Bellucci, S. Piskunov, 2009 .

Four-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations

R. Evarestov, Y. Zhukovskii, 2013 .

Ab initio simulations on rutile-based titania nanowires

R. Evarestov, Y. Zhukovskii, 2012 .

Symmetry and Stability of the Rutile-Based TiO2 Nanowires: Models and Comparative LCAO-Plane Wave DFT Calculations

R. Evarestov, Y. Zhukovskii, D. Migas, 2012 .

Hydrogen adsorption on the ZnO 11¯00?> surface: ab initio hybrid density functional linear combination of atomic orbitals calculations

E. Kotomin, A. Usseinov, Y. Zhukovskii, 2014 .

Hydrogen induced metallization of ZnO (11̅00) surface: Ab initio study

E. Kotomin, A. Usseinov, Y. Zhukovskii, 2014 .

Spintronic Nanomemory and Nanosensor Devices Based on Carbon Nanotube-Fe-Pt Interconnects : Models and Simulations

A. Capobianchi, S. Bellucci, F. Micciulla, 2016 .

CNT-Metal Interconnects: Electronic Structure Calculations and Resistivity Simulations

S. Bellucci, Y. Zhukovskii, Y. Shunin, 2012 .

Ab Initio Simulations on Electric Properties for Junctions Between Carbon Nanotubes and Metal Electrodes

S. Bellucci, Y. Zhukovskii, Y. Shunin, 2011 .

Modeling of yttrium, oxygen atoms and vacancies in γ-iron lattice

A. Möslang, E. Kotomin, Y. Zhukovskii, 2011 .

Ab initio modelling of titanium impurities in α-Fe lattice

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

Ab initio modelling of the initial stages of the ODS particle formation process

A. Möslang, E. Kotomin, M. Sokolov, 2018, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms.

Nano-ionics in the context of lithium batteries

P. Balaya, J. Jamnik, A. J. Bhattacharyya, 2006 .

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 Oxygen Interaction with SrTiO3(001) Surface: Comparative Density-Functional LCAO and Plane-Wave Study

J. Maier, S. Piskunov, E. Kotomin, 2010, 1005.4833.

First principles simulations of F centers in cubic SrTiO3

J. Carrasco, F. Illas, N. López, 2005 .

First-Principles Evaluation of the Morphology of WS2 Nanotubes for Application as Visible-Light-Driven Water-Splitting Photocatalysts

R. Evarestov, S. Piskunov, E. Spohr, 2019, ACS omega.

Modelling and simulation of CNTs-and GNRs-based nanocomposites for nanosensor devices

S. Bellucci, Y. Zhukovskii, Y. Shunin, 2015 .

MODELLING OF REAL-TIME PHYSICAL AND BIO-NANOSENSORS FOR MEDICAL APPLICATIONS AND ECOLOGICAL MONITORING

D. Fink, S. Bellucci, R. Muhamediyev, 2017 .

The nature of oscillations of ion currents in the ion track electronics

D. Fink, Y. Zhukovskii, Y. Shunin, 2015 .

Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations

R. Evarestov, Y. Zhukovskii, A. Platonenko, 2018, Computational Materials Science.

Enhanced interfacial lithium storage in nanocomposites of transition metals with LiF and Li2O: Comparison of DFT calculations and experimental studies

P. Balaya, J. Maier, E. Kotomin, 2008 .

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

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

Enhanced lithium storage and chemical diffusion in metal-LiF nanocomposites: Experimental and theoretical results

P. Balaya, M. Dollé, J. Maier, 2007 .

THE SIMPLEST DEFECT IN SRTIO3 PEROVSKITE CRYSTALS: ATOMIC AND ELECTRONIC STRUCTURE OF A SINGLE F CENTRE

R. Evarestov, S. Piskunov, E. Kotomin, 2007 .

DFT study of a single F center in cubic SrTiO3 perovskite

R. Evarestov, E. Kotomin, Y. Zhukovskii, 2006 .

Comparative Theoretical Analysis of BN Nanotubes Doped with Al, P, Ga, As, In, and Sb

S. Piskunov, Y. Zhukovskii, P. D’yachkov, 2013 .

Symmetry and models of single-walled TiO2 nanotubes with rectangular morphology

Robert A. Evarestov, Andrei V. Bandura, Yuri F. Zhukovskii, 2011 .

Unexpected Epitaxial Growth of a Few WS2 Layers on {11̅00} Facets of ZnO Nanowires

K. Smits, S. Vlassov, S. Piskunov, 2016 .

Electronic structure and thermodynamic stability of double-layered SrTiO 3 „ 001 ... surfaces : Ab initio simulations

D. Ellis, S. Piskunov, E. Kotomin, 2007 .

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 modelling of defects in advanced nuclear fuels

P. Van Uffelen, Eugene A. Kotomin, Vincenzo V. Rondinella, 2007 .

Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix

A. Möslang, E. Kotomin, Y. Zhukovskii, 2018, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms.