R. Evarestov

发表

Site Symmetry in Crystals: Theory and Applications

R. Evarestov, V. Smirnov, 1993 .

Application of Induced Representations in the Electron Theory of Molecules and Crystals

R. Evarestov, V. Smirnov, 1993 .

Calculations of electronic structure of the UF6 molecule and the UO2 crystal with a relativistic pseudopotential

A. I. Panin, R. Evarestov, A. Bandura, 2008 .

First‐principles modeling of hafnia‐based nanotubes

Robert A. Evarestov, Andrei V. Bandura, Vitaly V. Porsev, 2017, J. Comput. Chem..

Theoretical Modeling of Inorganic Nanostructures: Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires

R. Evarestov, 2020 .

Luminescent organic dyes containing a phenanthro[9,10-D]imidazole core and [Ir(N^C)(N^N)]+ complexes based on the cyclometalating and diimine ligands of this type.

R. Evarestov, S. Tunik, V. Porsev, 2020, Dalton transactions.

Near-Infrared [Ir(N∧C)2(N∧N)]+ Emitters and Their Noncovalent Adducts with Human Serum Albumin: Synthesis and Photophysical and Computational Study

Robert A. Evarestov, Vitaly V. Porsev, Ilya S. Kritchenkov, 2019, Organometallics.

Use of Wyckoff position splittings in the supercell model of crystals with point defects

R. Evarestov, V. Porsev, Yu. E. Kitaev, 2017 .

Special points of the Brillouin zone and their use in the solid state theory

R. Evarestov, V. Smirnov, 1983 .

Group theoretic analysis of localized molecular orbitals

S. G. Semenov, R. Evarestov, V. Smirnov, 1984 .

Calculations of the Electronic Structure of Colour Centres in Ionic Crystals (II)

R. Evarestov, I. Abarenkov, A. Berezin, 1970 .

The superposition of the wavefunctions centered on the nuclei and the floating wavefunctions for the ground state of the hydrogen molecule

R. Evarestov, M. Adamov, 1971 .

The electronic structure of the N1‐ and N2‐colour centres in alkali halides

R. Evarestov, V. Z. Slonim, 1971 .

First-Principles Simulations of Bulk Crystal and Nanolayer Properties

R. Evarestov, 2020, Theoretical Modeling of Inorganic Nanostructures.

First-principles calculations of iodine-related point defects in CsPbI3.

R. Evarestov, J. Maier, E. Kotomin, 2019, Physical chemistry chemical physics : PCCP.

Symmetry Groups of Cyclic Systems in Crystals

R. Evarestov, V. Smirnov, A. V. Leko, 1985, March 1.

NIR emitting platinum pincer complexes based on the N^N^C ligand containing {benz[4,5]imidazo[1,2-a]pyrazin} aromatic system; synthesis, characterization and photophysical study

R. Evarestov, S. Tunik, S. Jamali, 2020 .

Optical Phonons and Their Role in High‐Tc Superconductivity Mechanism

R. Evarestov, M. Limonov, Yu. E. Kitaev, 1993 .

Modeling and LCAO Calculations of Point Defects in Crystals

R. Evarestov, 2012 .

Ab initio study of Sr Fe x Ti 1 − x O 3 : Jahn-Teller distortion and electronic structure

R. Evarestov, J. Maier, V. Alexandrov, 2008 .

Comparative density-functional LCAO and plane-wave calculations of LaMnO3 surfaces

R. Evarestov, J. Maier, E. Kotomin, 2005 .

Introduction

R. Evarestov, 2020, Theoretical Modeling of Inorganic Nanostructures.

LCAO Calculations on Uranium Nitrides

R. Evarestov, 2012 .

Chalcogenides

R. Evarestov, 2020, Theoretical Modeling of Inorganic Nanostructures.

Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study

R. Evarestov, M. Finnis, J. Maier, 2012, 1206.6242.

Atomistic modeling of polar LaMnO3 surfaces

R. Evarestov, J. Maier, S. Dorfman, 2004 .

Adsorption of Water on the TiO2 (Rutile) (110) Surface: A Comparison of Periodic and Embedded Cluster Calculations

R. Evarestov, D. Sykes, J. Kubicki, 2004 .

Electronic structure and properties of Cu2O

R. Evarestov, S. Alvarez, E. Ruiz, 1997 .

Noncovalent Sulfoxide–Nitrile Coupling Involving Four-Center Heteroleptic Dipole–Dipole Interactions between the Sulfinyl and Nitrile Groups

R. Evarestov, A. Novikov, V. Kukushkin, 2020 .

A Rare Type of Rhenium(I) Diimine Complexes with Unsupported Coordinated Phosphine Oxide Ligands: Synthesis, Structural Characterization, Photophysical and Theoretical Study

R. Evarestov, S. Tunik, S. Jamali, 2019, European Journal of Inorganic Chemistry.

Hybrid density-functional calculations of phonons in LaCoO3

R. Evarestov, J. Maier, D. Gryaznov, 2010, 1008.1005.

Hybrid density functional theory LCAO calculations on phonons in Ba(Ti,Zr,Hf)3

R. Evarestov, 2011 .

Spin Splitting in Systems Described by Magnetic Rod Groups

D. B. Litvin, R. Evarestov, A. Bandura, 2022, The Journal of Physical Chemistry C.

Plain DFT and hybrid HF‐DFT LCAO calculations of SnO2 (110) and (100) bare and hydroxylated surfaces

R. Evarestov, A. Bandura, E. V. Proskurov, 2006 .

Hartree-Fock study of the chemical bonding in crystalline titanium oxides : TiO2, Ti2O3, TiO

R. Evarestov, V. Veryazov, A. V. Leko, 1997 .

The electronic structure of crystalline nickel oxides

R. Evarestov, V. Veryazov, V. Afanasiev, 1994 .

Electronic Structure of La2O3 and LaF3 Crystals

R. Evarestov, V. Veryazov, I. Murin, 1992 .

The Electronic Structure of Crystalline Lead Oxides : II. Chemical Bonding in the Crystalline Lead Oxides

R. Evarestov, V. Veryazov, 1991 .

The Electronic Structure of Copper Oxide Crystalline Compounds. I. LUC-CNDO Approach to the Electronic Structure of Cu2O and CuO Crystals

R. Evarestov, V. Veryazov, 1990 .

Electronic structure of defects on the surface of graphite

R. Evarestov, V. A. Beryazov, 1990 .

Application of embedded-cluster models in the theory of local centres in graphite

R. Evarestov, A. V. Leko, A. Sokolov, 1989 .

Symmetry and structure of SrTiO3 nanotubes

R. Evarestov, 2011 .

LCAO calculations of SrTiO3 nanotubes

R. Evarestov, A. Bandura, 2011, MSE 2011.

Electronic structure of fluorite-type crystals

R. Evarestov, I. Murin, A. Petrov, 1989 .

Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study

R. Evarestov, M. Finnis, J. Maier, 2012, 1206.6242.

Hybrid density-functional calculations of phonons in LaCoO3

R. Evarestov, J. Maier, D. Gryaznov, 2010, 1008.1005.

Electron Correlations in Molecules and Crystals

R. Evarestov, 2012 .

The origin of energy functional in Roothaan open shell SCF theory

G. M. Zhidomirov, R. Evarestov, M. Mestechkin, 1990 .

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 modeling of helical polyacetylenes: Peierls and Mott-Hubbard metal–insulator transitions

R. Evarestov, V. Porsev, 2022, Computational Materials Science.

Site Symmetry in Permutation — Inversion Symmetry Groups of Nonrigid Crystals

R. Evarestov, V. Smirnov, 1997 .

The cluster approximation in the theory of point defects in solids

R. Evarestov, 1984 .

Quantum Chemical Simulation of Double-Walled Nanotubes Based on Gallium and Indium Chalcogenides

S. I. Lukyanov, R. Evarestov, A. Bandura, 2022, Russian Journal of Inorganic Chemistry.

Molecular Cluster Approach to Magnesium and Calcium Oxide Crystals. II. F+ and F Centres†

R. Evarestov, E. Kotomin, A. N. Ermoshkin, 1976 .

Electronic energy for molecular systems with open shells in the restricted Hartree-Fock method

R. Evarestov, 1983 .

Symmetry and Non-empirical Calculations of Structure and Properties of Single- and Double-Wall SrTiO3 Nanotubes

R. Evarestov, A. Bandura, 2012 .

Symmetry and Modeling of BN, TiO2, and SrTiO3 Nanotubes

R. Evarestov, 2012 .

Nonempirical Calculations of the Structure and Stability of Nanotubes Based on Gallium Monochalcogenides

R. Evarestov, A. Bandura, V. V. Karpov, 2020 .

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 .

Use of the Symmetry-Adapted Atomic Orbitals in the Large Unit Cell Approach to Solids

V. A. Lovchikov, R. Evarestov, 1979 .

Phonon calculations in cubic and tetragonal phases of SrTiO3: A comparative LCAO and plane-wave study

R. Evarestov, J. Maier, E. Kotomin, 2010, 1008.4003.

Quantum-chemical calculations of the variance of phonons in crystals: Convergence of results depending on cyclic cluster growth

R. Evarestov, M. Losev, 2009 .

DFT plane wave calculations of the atomic and electronic structure of LaMnO3 (001) surface.

R. Evarestov, J. Maier, E. Kotomin, 2005, Physical chemistry chemical physics : PCCP.

Ab initio calculations of the LaMnO3 surface properties

R. Evarestov, J. Maier, D. Fuks, 2004 .

Nonsymmetric [Pt(C^N*N'^C')] Complexes: Aggregation-Induced Emission in the Solid State and in Nanoparticles Tuned by Ligand Structure.

R. Evarestov, S. Tunik, A. Khlebnikov, 2022, Chemistry.

Theoretical modeling of antiferrodistortive phase transition forSrTiO3ultrathin films

R. Evarestov, J. Maier, E. Kotomin, 2013 .

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

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

Ab initio study of the electronic and atomic structure of the wolframite-type ZnWO4

R. Evarestov, A. Kuzmin, A. Kalinko, 2009 .

Ab initio modeling of spin and charge ordering and lattice dynamics in CaFeO(3) crystals.

R. Evarestov, J. Maier, E. Kotomin, 2008, The Journal of chemical physics.

Thermodynamic stability and disordering in LacSr1−cMnO3 solid solutions

R. Evarestov, J. Maier, D. Fuks, 2006 .

Symmetrical transformation of basic translation vectors in the supercell model of imperfect crystals and in the theory of special points of the Brillouin zone

R. Evarestov, V. Smirnov, 1997 .

Nonempirical Calculations of the Structure and Stability of Nanotubes Based on Gallium Monochalcogenides

R. Evarestov, A. Bandura, V. Karpov, 2020, Physics of the Solid State.

Large-scale ab initio modelling of defects in perovskites: Fe impurity in SrTiO3

R. Evarestov, E. Kotomin, 2002 .

Single-wall pristine and Janus nanotubes based on post-transition metal chalcogenides. First-principles study

R. Evarestov, A. Bandura, V. Porsev, 2023, Physica E: Low-dimensional Systems and Nanostructures.

Spin splitting in monoperiodic systems described by magnetic line groups

D. B. Litvin, R. Evarestov, A. Bandura, 2022, Journal of physics. Condensed matter : an Institute of Physics journal.

Antiferromagnetism-induced spin splitting in monolayers of layered and non-layered crystals: Symmetry-based analysis and Density Functional Theory calculation

R. Evarestov, S. Egorov, 2022, Physica E: Low-dimensional Systems and Nanostructures.

Binuclear platinum(II) complexes based on a new bis-bidentate 3,6-di(thien-2-yl)pyridazine skeleton, a novel type of deep-red phosphorescent emitters: Synthesis and nonempirical calculations

R. Evarestov, S. Tunik, V. Porsev, 2018, Inorganic Chemistry Communications.

Self‐consistent energy band structure of tetragonal lead oxide

V. A. Izvozchikov, R. Evarestov, A. N. Ermoshkin, 1983 .

Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density

Robert A. Evarestov, Andrej I. Panin, A. I. Panin, 2020, J. Comput. Chem..

Functionalized Pt(II) and Ir(III) NIR emitters and their covalent conjugates with polymer-based nanocarriers.

Abdel-rahman Mohamed, T. Scheper, A. Lavrentieva, 2020, Bioconjugate chemistry.

Solid-state and solution-state self-association of dimethylarsinic acid: IR, NMR and theoretical study

R. Evarestov, A. Antonov, P. Tolstoy, 2021 .

First-principles LCAO study of phonons in NiWO4

R. Evarestov, A. Kuzmin, A. Kalinko, 2011 .

LCAO Calculations of Perfect-Crystal Properties

R. Evarestov, 2012 .

Use of representative points of the Brillouin zone for the self-consistent calculations of solids in the large unit cell approach

R. A. Evarestov, R. Evarestov, 1975 .

Molecular Cluster Approach to Magnesium and Calcium Oxide Crystals III. Charge Distribution Analysis of Some Hole Centres

R. Evarestov, E. Kotomin, A. N. Ermoshkm, 1976 .

Molecular cluster approach to magnesium and calcium oxide crystals. I. Perfect crystals

R. Evarestov, E. Kotomin, A. N. Ermoshkin, 1975 .

THE ELECTRONIC STRUCTURE OF CRYSTALLINE LEAD OXIDES. I, CRYSTAL STRUCTURE AND LUC-CNDO CALCULATIONS

R. Evarestov, V. Veryazov, 1991 .

Application of the Band Representations of Space Groups in the Theory of Electronic States of Crystalline Solids. II. Band Representations for Some Space Groups

R. Evarestov, V. Smirnov, 1984 .

Space Groups and Crystalline Structures

R. Evarestov, 2012 .

Water adsorption on α-V2O5 surface and absorption in V2O5∙nH2O xerogel: DFT study of electronic structure

R. Evarestov, A. Bandura, V. Porsev, 2017 .

First‐principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3

R. Evarestov, T. Bredow, K. Jug, 2004 .

Supercell Model of V-Doped TiO2: Unrestricted Hartree-Fock Calculations

R. Evarestov, V. Smirnov, 1999 .

Nitrides of Boron and Group III Metals

R. Evarestov, 2015 .

Structure and stability of GaS, GaTe, and Janus-Ga2STe multi-walled nanotubes. Molecular mechanics simulation

S. I. Lukyanov, R. Evarestov, A. Bandura, 2021 .

Modification of the Monkhorst-Pack special points meshes in the Brillouin zone for density functional theory and Hartree-Fock calculations

R. Evarestov, V. Smirnov, 2004 .

Point Defects in Lithium Hydride Crystals

R. Evarestov, A. N. Ermoshkin, 1974 .

Synchrotron-based far-infrared spectroscopy of nickel tungstate

R. Evarestov, P. Roy, A. Kuzmin, 2016 .

Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4

R. Evarestov, A. Kuzmin, A. Kalinko, 2013 .

Ternary Oxides

R. Evarestov, 2020, Theoretical Modeling of Inorganic Nanostructures.

First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S2‐Based Nanotubes

Anton V Domnin, Andrei V Bandura, Robert A Evarestov, 2019, J. Comput. Chem..

Nanolayered solid electrolyte (GeSe2)30(Sb2Se3)30(AgI)40/AgI: A new hypothesis for the conductivity mechanism in layered AgI

E. N. Borisov, R. Evarestov, A. Bandura, 2016 .

Phonon dispersion and Raman scattering in hexagonal GaN and AlN

A. N. Smirnov, Mikhail B. Smirnov, V. Yu. Davydov, 1998 .

Surface modelling on heavy atom crystalline compounds: HfO2 and UO2 fluorite structures

R. Evarestov, A. Bandura, E. Blokhin, 2009 .

Site symmetry in crystals

Robert A. Evarestov, R. Evarestov, V. Smirnov, 1993 .

Tensor fields in crystals and band representations of space groups

R. Evarestov, V. Smirnov, 1989 .

Normal modes of BiSrCaCuO high-temperature superconductors: layer-by-layer approach

R. Evarestov, A. Bush, M. Limonov, 1992 .

The Electronic Structure of Copper Oxide Crystalline Compounds. II. Chemical Bonding in Copper–Oxygen Crystals†

R. Evarestov, V. Veryazov, 1990 .

First-principles calculations of CdS-based nanolayers and nanotubes

R. Evarestov, A. Bandura, D. D. Kuruch, 2018 .

Induced Representations of Space Groups in Phonon Spectroscopy of Crystals

R. Evarestov, V. Smirnov, 1997 .

Quasi two dimensionality of phonon subsystems of perovskite-like high-Tc superconductors

R. Evarestov, M. Limonov, Yu. E. Kitaev, 1994 .

Electronic structure of crystalline uranium nitride: LCAO DFT calculations

A. I. Panin, R. Evarestov, A. Titov, 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.

Group IV Semiconductors

R. Evarestov, 2015 .

Surface Modeling in LCAO Calculations of Metal Oxides

R. Evarestov, 2012 .

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 .

Adsorption of water on (001) surface of SrTiO3 and SrZrO3 cubic perovskites : Hybrid HF-DFT LCAO calculations

Robert A. Evarestov, Andrei V. Bandura, R. Evarestov, 2007 .

Hybrid HF‐DFT comparative study of SrZrO3 and SrTiO3(001) surface properties

R. Evarestov, A. Bandura, V. Alexandrov, 2006 .

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

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

The site-symmetry induced representations of layer groups on the Bilbao Crystallographic Server

R. Evarestov, Yu. E. Kitaev, M. Aroyo, 2019, Journal of applied crystallography.

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..

Kohn–Sham LCAO Method for Periodic Systems

R. Evarestov, 2012 .

Topological analysis of chemical bonding in the layered FePSe3 upon pressure‐induced phase transitions

Robert A Evarestov, Alexei Kuzmin, R. Evarestov, 2020, J. Comput. Chem..

Electronic structure and chemical bonding in Bi2O3

V. O. Shapovalov, R. Evarestov, V. Veryazov, 1994 .

The Symmetry Groups in Three-Dimensional Space

R. Evarestov, 2020, Theoretical Modeling of Inorganic Nanostructures.

Binary Oxides of Transition Metals: V$$_2$$O$$_5$$

R. Evarestov, 2020 .

Theoretical Study of α-V2O5 -Based Double-Wall Nanotubes.

R. Evarestov, A. Bandura, V. Porsev, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

Quantum mechanics based classical molecular dynamics study of water adsorption on (001) SrMO3 surfaces (M=Ti, Zr)

S. I. Lukyanov, R. Evarestov, A. Bandura, 2013 .

Binary Oxides of Transition Metals: ZnO, TiO$$_2$$, ZrO$$_2$$, HfO$$_2$$

R. Evarestov, 2020 .

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.

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

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

First‐principles Calculations of InS‐based Nanotubes

R. Evarestov, A. Bandura, D. D. Kuruch, 2017 .

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 .

Theoretical Studies on the F 3+‐Centre in Alkali Halides

R. Evarestov, V. M. Treiger, 1969 .

Origin of pressure‐induced insulator‐to‐metal transition in the van der Waals compound FePS3 from first‐principles calculations

R. A. Evarestov, A. Kuzmin, R. Evarestov, 2020, J. Comput. Chem..

The hartree-fock method and density-functional theory as applied to an infinite crystal and to a cyclic cluster

R. Evarestov, R. A. Évarestov, I. I. Tupitsyn, 2002 .

Wannier‐type atomic functions and chemical bonding in crystals

Robert A. Evarestov, Denis Usvyat, V. P. Smirnov, 2002 .

Hartree‐fock exchange and LCAO approximation in the band structure calculations of solids

V. A. Lovchikov, R. Evarestov, I. I. Tupitsin, 1983 .

Quantum-chemical definition of the atomic valence in molecules and crystals

Valera Veryazov, R. A. Evarestov, R. Evarestov, 1991 .

Simulation of structure and stability of carbon nanoribbons

R. Evarestov, A. Bandura, V. Shur, 2016, Russian Journal of General Chemistry.

Theory of the Shift of the F-Band in Alkali Halide Mixed Crystals

R. Evarestov, Yu. A. Logatchov, 1970 .

Model Potential Approximation in the Theory of FĀ, F??-, and F??- Colour Centres in Alkali Halides

R. Evarestov, 1969 .

Theoretical Studies on the M'-Centre in Alkali Halide Crystals

R. Evarestov, 1969 .

The effect of the impurity displacement on the properties of the FA (Li) colour centre in KCI

R. Evarestov, Yu. A. Logachov, 1971 .

Molecular-crystalline approach to evaluation of correlation corrections in the theory of chemical bonding in crystals: Electronic structure of Ti2O3 crystals

A. I. Panin, R. Evarestov, 2000 .

Symmetry and Localization of Crystalline Orbitals

R. Evarestov, 2012 .

Semiempirical LCAO Methods for Molecules and Periodic Systems

R. Evarestov, 2012 .

Inelastic light scattering in GaAsAlAs superlattices

B. H. Bairamov, H. Morkoç, M. Klein, 1989 .

Site symmetry approach to lattice dynamics of semiconductor superlattices

B. H. Bairamov, H. Morkoç, M. Klein, 1991 .

Electron State Symmetries and Optical Selection Rules in the (GaAs)m(AlAs)n Superlattices Grown along the [001], [110], and [111] Directions

A. Kozyrev, E. Janzén, R. Yakimova, 1998 .

Hybrid HF–DFT modeling of monolayer water adsorption on (001) surface of cubic BaHfO3 and BaZrO3 crystals

R. Evarestov, A. Bandura, D. D. Kuruch, 2010 .

Parameterization of dilute Ising model for iron-containing lanthanum gallate and aluminate solid solutions based on first-principles calculations

R. Evarestov, A. Bandura, D. Korolev, 2020 .

Magnetic properties of solid solutions LaGaxFe1-xO3 and LaAlxFe1-xO3: first-principles study

R. Evarestov, A. Bandura, D. Korolev, 2019, Integrated Ferroelectrics.

Simulations of Nanotube Properties

R. Evarestov, 2020 .

Structure and stability of SnS 2 -based single- and multi-wall nanotubes

R. Evarestov, A. Bandura, 2015 .

Investigation of the chemical bonding in nickel mixed oxides from electronic structure calculations

R. Evarestov, V. Veryazov, J. Choisnet, 1996 .

Variational estimates of quantities in perturbation theory second approximations

R. Evarestov, T. Rebane, M. Adamov, 1967 .

Monovalent Mercury‐Like Ion Dimer Centres in Alkali Halide Crystals

R. Evarestov, S. Zazubovich, A. N. Ermoshkin, 1975 .

First‐principles calculations on the four phases of BaTiO3

Robert A. Evarestov, Andrei V. Bandura, R. Evarestov, 2012, J. Comput. Chem..

Infrared and Raman active vibrational modes in MoS2‐based nanotubes: Symmetry analysis and first‐principles calculations

Robert A. Evarestov, Andrei V. Bandura, R. Evarestov, 2018, J. Comput. Chem..

Thermodynamic properties of nanotubes: zone-folding approach

R. Evarestov, A. Bandura, V. Porsev, 2016 .

Rod groups and their settings as special geometric realisations of line groups.

A. I. Panin, R. Evarestov, 2012, Acta crystallographica. Section A, Foundations of crystallography.

First-principles comparative study of perfect and defective CsPbX3 (X = Br, I) crystals.

R. Evarestov, J. Maier, E. Kotomin, 2020, Physical chemistry chemical physics : PCCP.

Supercell-zone folding transformation for bulk crystals and nanotubes

R. Evarestov, A. Bandura, I. I. Tupitsyn, 2018, Theoretical Chemistry Accounts.

First-principles study of bulk and surface oxygen vacancies in SrTiO3 crystal

R. Evarestov, J. Maier, E. Kotomin, 2009 .

Colossal Spin Splitting in the Monolayer of the Collinear Antiferromagnet MnF2.

R. Evarestov, S. Egorov, 2021, The journal of physical chemistry letters.

Implementation of the cyclic cluster model in Hartree-Fock LCAO calculations of crystalline systems

Robert A. Evarestov, Thomas Bredow, Karl Jug, 2000 .

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 .

Confinement effects for ionic carriers in SrTiO3 ultrathin films: first-principles calculations of oxygen vacancies.

R. Evarestov, J. Maier, E. Kotomin, 2011, Physical chemistry chemical physics : PCCP.

Development of the Local (Site) Symmetry Method in the Supercell Model for a Crystal with an Impurity

S. I. Lukyanov, R. Evarestov, 2019, Physics of the Solid State.

A Comparative Hybrid DFT Study of Phonons in Several SrTiO3 Phases

R. Evarestov, J. Maier, E. Kotomin, 2011 .

Electronic structure of crystalline uranium nitrides UN, U2N3 and UN2: LCAO calculations with the basis set optimization

A. I. Panin, R. Evarestov, A. Bandura, 2008 .

Single impurities in insulators: Ab initio study of Fe-doped SrTiO 3

R. Evarestov, S. Piskunov, E. Kotomin, 2003 .

First‐principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase

Robert A. Evarestov, Andrei V. Bandura, R. Evarestov, 2012, J. Comput. Chem..

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

R. Evarestov, S. Piskunov, A. Bandura, 2010 .

Wannier functions and chemical bonding in a slab model: MgO (001) and TiO2 (110) surfaces

R. Evarestov, V. Smirnov, D. Usvyat, 2005 .

Hartree–Fock calculations of electronic structure of (110)-surface of rutile TiO2: Comparison of single (2D) and periodic (3D) slab models

Andrei V. Bandura, R. A. Evarestov, R. Evarestov, 2004 .

Connection between slab and cluster models for crystalline surfaces

R. Evarestov, T. Bredow, K. Jug, 2001 .

HF and DFT calculations of MgO surface energy and electrostatic potential using two‐ and three‐periodic models

R. Evarestov, A. Bandura, 2004 .

HYBRID HF-DFT MODELLING OF WATER ADSORPTION ON (001) SURFACE OF ORTHORHOMBIC AND CUBIC SrHfO3

R. Evarestov, A. Bandura, Evgeny Blokhin, 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 .

Quantum chemistry of solids

Robert A. Evarestov, R. Evarestov, 2007 .

Quantum Chemistry of Solids: The Lcao First Principles Treatment of Crystals

R. Evarestov, R. A. Ėvarestov, 2010 .

Hartree–Fock LCAO Method for Periodic Systems

R. Evarestov, 2012 .

Magnetic Properties of Zig-Zag-Edged Hexagonal Nanohelicenes: A Quantum Chemical Study

R. Evarestov, V. Porsev, 2023, Nanomaterials.

Ab initio modeling of helically periodic nanostructures using CRYSTAL17: A general algorithm first applied to nanohelicenes

R. Evarestov, A. Bandura, V. Porsev, 2022, Computational Materials Science.

The Energy Band Structure of Corundum

V. A. Lovchikov, R. Evarestov, A. N. Ermoshkin, 1980 .

Quantum mechanics-classical molecular dynamics approach to EXAFS

R. Evarestov, A. Kuzmin, 2009 .

Quantum mechanics–molecular dynamics approach to the interpretation of x-ray absorption spectra

R. Evarestov, A. Kuzmin, Alexei Kuzmin, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Surface relaxation and tilting in SrHfO3 orthorhombic perovskite: Hybrid HF-DFT LCAO calculations

R. Evarestov, A. Bandura, Evgeny Blokhin, 2008 .

Expanded hexagonal nanohelicenes of zigzag morphology under elastic strain: A quantum chemical study

S. I. Lukyanov, R. Evarestov, A. Bandura, 2019, Carbon.

Ab initio (DFT) calculations of corundum (α-Al2O3) oxygen isotope fractionation

R. Evarestov, D. Krylov, 2018, European Journal of Mineralogy.

Temperature dependence of strain energy and thermodynamic properties of V2O5‐based single‐walled nanotubes: Zone‐folding approach

Robert A. Evarestov, Andrei V. Bandura, Vitaly V. Porsev, 2016, J. Comput. Chem..

Application of zone‐folding approach to the first‐principles estimation of thermodynamic properties of carbon and ZrS2‐based nanotubes

Robert A. Evarestov, Andrei V. Bandura, Vitaly V. Porsev, 2016, J. Comput. Chem..

Use of the Large Unit Cell Approach for Generating Special Points of the Brillouin Zone

R. Evarestov, V. Smirnov, 1980 .

Large unit cell calculations of solids in the CNDO approximation

V. A. Lovchikov, R. A. Evarestov, R. Evarestov, 1977 .

All‐electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange‐correlation functional, and the supercell size

Robert A. Evarestov, M. V. Losev, R. Evarestov, 2009, J. Comput. Chem..

Theoretical modeling of the complexes of iron impurities and oxygen vacancies in SrTiO3

R. Evarestov, J. Maier, E. Kotomin, 2013 .

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

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

Ab initio modeling of single wall nanotubes folded from α- and γ-V2O5 monolayers: structural, electronic and vibrational properties

R. Evarestov, A. Bandura, V. Porsev, 2015 .

Electronic structure of lead (II) fluoride and lead (II) chloride crystals

R. Evarestov, I. Murin, A. Petrov, 1998 .

Nonsymmetric [Pt(C^N*N'^C')] Complexes: Aggregation-Induced Emission in the Solid State and in Nanoparticles Tuned by Ligand Structure.

R. Evarestov, S. Tunik, A. Khlebnikov, 2022, Chemistry.

Symmetry analysis for localized function generation and chemical bonding in crystals:SrZrO3and MgO as examples

R. Evarestov, V. Smirnov, 2005 .

Trends in calculation of point and extended defects in wide‐gap solids: periodic models of aperiodic systems

R. Evarestov, 2005 .

Wannier functions and chemical bonding in crystals with the perovskite‐like structure: SrTiO3, BaTiO3, PbTi3, and LaMnO3

R. Evarestov, V. Smirnov, D. Usvyat, 2004 .

Atom–atom force field for simulation of zirconia bulk, nanosheets and nanotubes

S. I. Lukyanov, R. Evarestov, A. Bandura, 2017 .

Semiempirical Calculations of the Impurity Level Positions with Respect to the Perfect Crystal Bands

R. Evarestov, E. Kotomin, A. N. Ermoshkin, 1981 .

Comparison of vibrational and thermodynamic properties of MoS2 and WS2 nanotubes: first principles study

S. I. Lukyanov, R. Evarestov, A. Bandura, 2018, Materials Research Express.

Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes

Robert A. Evarestov, Andrei V. Bandura, Vitaly V. Porsev, 2017, J. Comput. Chem..

Temperature dependence of Young’s modulus of titanium dioxide (TIO2) nanotubes: Molecular mechanics modeling

S. I. Lukyanov, R. Evarestov, A. Bandura, 2015, Physics of the Solid State.

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.

First-principles study on stability, structural and electronic properties of monolayers and nanotubes based on pure Mo(W)S(Se)2 and mixed (Janus) Mo(W)SSe dichalcogenides

R. Evarestov, A. Bandura, A. Kovalenko, 2020 .

LCAO calculation of water adsorption on (001) surface of Y-doped BaZrO3

R. Evarestov, A. Bandura, 2011 .

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.

Large unit cell calculations of the band structure of ionic crystals using the Mulliken‐Ruedenberg approximation

R. A. Evarestov, R. Evarestov, A. N. Ermoshkin, 1978 .

The Quasimolecular Approach to the Electronic Structure Calculations for Silver and Copper Halides

S. A. Kuchinskii, R. Evarestov, A. N. Ermoshkin, 1983 .

DFT LCAO and plane wave calculations of SrZrO3

R. Evarestov, E. Kotomin, A. Bandura, 2005 .

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 .

Application of the Band Representations of Space Groups in the Theory of Electronic States of Crystalline Solids. I. General Consideration of the Band Representations

R. Evarestov, V. Smirnov, 1984 .

Binary Oxides of Transition Metals

R. Evarestov, 2015 .

Young's modulus and Poisson's ratio for TiO2-based nanotubes and nanowires: modelling of temperature dependence

S. I. Lukyanov, R. Evarestov, A. Bandura, 2016 .

Temperature dependence of Young’s modulus of titanium dioxide (TIO2) nanotubes: Molecular mechanics modeling

S. I. Lukyanov, R. Evarestov, A. Bandura, 2015, Physics of the Solid State.

Ab initio structure modeling of ZrO2 nanosheets and single-wall nanotubes

R. Evarestov, A. Bandura, 2012 .

First-principles calculations of single-walled nanotubes in sulfides MS2 (M = Ti, Zr)

R. Evarestov, A. Bandura, 2014 .

Antiferromagnetism-Induced Spin Splitting in Systems Described by Magnetic Layer Groups

D. B. Litvin, R. Evarestov, S. Egorov, 2021, The Journal of Physical Chemistry C.

Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations.

S. I. Lukyanov, R. Evarestov, A. Bandura, 2014, Physical chemistry chemical physics : PCCP.

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

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

Symmetry and stability of nanotubes based on titanium dioxide

R. Evarestov, A. Bandura, M. Losev, 2010 .

Site Symmetry and Induced Representations of Symmetry Groups

R. Evarestov, V. Smirnov, 1993 .

LCAO Calculations of (001) Surface Oxygen Vacancy Structure in Y-Doped BaZrO3

R. Evarestov, A. Bandura, D. D. Kuruch, 2011 .

From anatase (1 0 1) surface to TiO2 nanotubes: Rolling procedure and first principles LCAO calculations

R. Evarestov, A. Bandura, 2009 .

Electron state symmetries and optical transitions in semiconductor superlattices: II. grown along the [110] and [111] directions

R. Evarestov, Yu. E. Kitaev, P. Tronc, 1997 .

Site group analysis of normal modes in semiconductor superlattices

B. H. Bairamov, H. Morkoç, M. Klein, 1991 .

Electron state symmetries and optical transitions in semiconductor superlattices: II. (GaAs)m(AlAs)n grown along the (110) and (111) directions

R. Evarestov, Yu. E. Kitaev, P. Tronc, 1997 .

Electronic and magnetic structure of ScMnO3

Robert A. Evarestov, Thomas Bredow, Karl Jug, 2006 .

Full inclusion of symmetry in constructing Wannier functions: Chemical bonding in MgO and TiO2 crystals

R. Evarestov, V. Smirnov, D. Usvyat, 2003 .

Structure reconstruction of TiO 2-based multi-wall nanotubes : first-principles calculations †

S. I. Lukyanov, R. Evarestov, A. Bandura, 2014 .

A Comparative Ab Initio Thermodynamic Study of Oxygen Vacancies in ZnO and SrTiO3: Emphasis on Phonon Contribution

R. Evarestov, A. Bussmann-Holder, J. Maier, 2013 .

BaTiO3‐based nanolayers and nanotubes: First‐principles calculations

Robert A. Evarestov, Andrei V. Bandura, Dmitrii D. Kuruch, 2013, J. Comput. Chem..

The water adsorption on the surfaces of SrMO3 (M= Ti, Zr, and Hf) crystalline oxides: quantum and classical modelling

R. Evarestov, A. Bandura, Evgeny Blokhin, 2007 .

Ab initio calculations of charged point defects in GaN

R. Evarestov, A. Gulans, Chih-Chung Yang, 2005 .

Application of Induced Representations of Space Groups to Second Order Phase Transitions

R. Evarestov, V. Smirnov, 1993 .

Band Corepresentations of Magnetic Space Groups

R. Evarestov, V. Smirnov, S. Egorov, 1989 .

Hybrid Hartree–Fock-density functional theory study of V2O5 three phases: Comparison of bulk and layer stability, electron and phonon properties

R. Evarestov, A. Bandura, V. Porsev, 2014 .

Lattice Dynamics and Thermodynamic Properties of Bulk Phases and Monolayers of GaTe and InTe: A Comparison from First‐Principles Calculations

R. Evarestov, A. Bandura, A. Kovalenko, 2020 .

Chalcogenides

R. Evarestov, 2020, Theoretical Modeling of Inorganic Nanostructures.

Calculation of Young’s Modulus of MoS2-Based Single-Wall Nanotubes Using Force-Field and Hybrid Density Functional Theory

S. I. Lukyanov, R. Evarestov, A. Bandura, 2018, Physics of the Solid State.

Temperature dependence of thermodynamic properties of MoS2 monolayer and single-wall nanotubes: Application of the developed three-body force field.

S. I. Lukyanov, R. Evarestov, A. Bandura, 2018, Journal of molecular graphics & modelling.

Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces

R. Evarestov, J. Maier, E. Kotomin, 2003 .

Jahn-Teller effect in the phonon properties of defective SrTiO3 from first principles

R. Evarestov, J. Maier, E. Kotomin, 2012 .

A point group approach to selection rules in crystals

R. Evarestov, V. Smirnov, P. Tronc, 2003 .

Symmetry Groups and Their Representations

Robert A. Evarestov, R. Evarestov, V. Smirnov, 1993 .

Basis Sets and Pseudopotentials in Periodic LCAO Calculations

R. Evarestov, 2012 .

Band and Localized States in Finite and Infinite Crystals

R. Evarestov, V. Smirnov, 1993 .

Derivation of a Force Field for Computer Simulations of Multi-Walled Nanotubes Using Genetic Algorithm. I. Tungsten Disulfide

S. I. Lukyanov, R. Evarestov, A. Bandura, 2023, Russian Journal of Inorganic Chemistry.

Density Functional and Force Field Modeling of Multi-walled WS2 Nanotubes

S. I. Lukyanov, R. Evarestov, A. Bandura, 2023, Computational and Theoretical Chemistry.

Boron and Metal Diborides

R. Evarestov, 2015 .

FIRST-PRINCIPLES LCAO CALCULATIONS ON 5D TRANSITION METAL OXIDES: ELECTRONIC AND PHONON PROPERTIES

M. V. Losev, R. Evarestov, A. Kuzmin, 2009 .