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

Physics of the solid state, 2020-06, Vol.62 (6), p.1017-1023

2020

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Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials

The journal of physical chemistry. B, 2004-08, Vol.108 (32), p.12049-12060

2004

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

The journal of physical chemistry. B, 2004-06, Vol.108 (23), p.7844-7853

2004

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Derivation of Force Field Parameters for SnO2−H2O Surface Systems from Plane-Wave Density Functional Theory Calculations

The journal of physical chemistry. B, 2006-04, Vol.110 (16), p.8386-8397

2006

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Periodic Density Functional Theory Study of Water Adsorption on the α-Quartz (101) Surface

Journal of physical chemistry. C, 2011-04, Vol.115 (13), p.5756-5766

2011

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

Russian journal of inorganic chemistry, 2022-12, Vol.67 (12), p.2009-2017

2022

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Supercell-zone folding transformation for bulk crystals and nanotubes

Theoretical chemistry accounts, 2018-02, Vol.137 (2), p.1-19, Article 14

2018

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Derivation of Force Field Parameters for TiO2−H2O Systems from ab Initio Calculations

The journal of physical chemistry. B, 2003-10, Vol.107 (40), p.11072-11081

2003

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

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14781-14791

2014

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

Russian journal of inorganic chemistry, 2023-11, Vol.68 (11), p.1582-1591

2023

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

Journal of physical chemistry. C, 2010-12, Vol.114 (49), p.21061-21069

2010

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DFT LCAO and plane wave calculations of SrZrO3

Physica Status Solidi (b), 2005-02, Vol.242 (2), p.R11-R13

2005

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

2015-05

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

Journal of physical chemistry. C, 2011-07, Vol.115 (29), p.14067-14076

2011

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

Surface science, 2007-04, Vol.601 (8), p.1844-1856

2007

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New Force Field for Simulating Multi-Walled Tubes Based on MoS2

Russian journal of general chemistry, 2018-12, Vol.88 (12), p.2695-2697

2018

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First-principles calculations of CdS-based nanolayers and nanotubes

Materials research express, 2018-05, Vol.5 (5), p.55036

2018

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Adsorption of Zn2+ on the (110) Surface of TiO2 (Rutile): A Density Functional Molecular Dynamics Study

Journal of physical chemistry. C, 2011-05, Vol.115 (19), p.9608-9614

2011

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

Physics of the solid state, 2018, Vol.60 (12), p.2551-2558

2018

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

Surface science, 2013-05, Vol.611, p.10-24

2013

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Simulation of structure and stability of carbon nanoribbons

Russian journal of general chemistry, 2016-08, Vol.86 (8), p.1777-1786

2016

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

Journal of computational chemistry, 2008-10, Vol.29 (13), p.2079-2087

2008

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

Surface science, 2008-12, Vol.602 (24), p.3674-3682

2008

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

Physica Status Solidi (b), 2006-07, Vol.243 (8), p.1823-1834

2006

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First principles calculations of oxygen adsorption on the UN(001) surface

Surface science, 2009-01, Vol.603 (1), p.50-53

2009

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

Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials

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

Derivation of Force Field Parameters for SnO2−H2O Surface Systems from Plane-Wave Density Functional Theory Calculations

Periodic Density Functional Theory Study of Water Adsorption on the α-Quartz (101) Surface

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

Supercell-zone folding transformation for bulk crystals and nanotubes

Derivation of Force Field Parameters for TiO2−H2O Systems from ab Initio Calculations

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

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

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

DFT LCAO and plane wave calculations of SrZrO3

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

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

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

New Force Field for Simulating Multi-Walled Tubes Based on MoS2

First-principles calculations of CdS-based nanolayers and nanotubes

Adsorption of Zn2+ on the (110) Surface of TiO2 (Rutile): A Density Functional Molecular Dynamics Study

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

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

Simulation of structure and stability of carbon nanoribbons

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

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

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

First principles calculations of oxygen adsorption on the UN(001) surface

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