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

Physica. E, Low-dimensional systems & nanostructures, 2023-03, Vol.147, p.115611, Article 115611

2023

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

Carbon (New York), 2019-11, Vol.152, p.755-765

2019

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The Ionization Constant of Water over Wide Ranges of Temperature and Density

Journal of physical and chemical reference data, 2006-03, Vol.35 (1), p.15-30

2006

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Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

Langmuir, 2008-11, Vol.24 (21), p.12331-12339

2008

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Line group approach for quantum chemical study of intrinsic helical twist of ultrathin tellurium nanorods

CrystEngComm, 2024-06, Vol.26 (25), p.341-3423

2024

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Faster proton transfer dynamics of water on SnO2 compared to TiO2

The Journal of chemical physics, 2011-01, Vol.134 (4), p.044706-044706

2011

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First-principles calculations on the four phases of BaTiO3

Journal of computational chemistry, 2012-04, Vol.33 (11), p.1123-1130

2012

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

European journal of inorganic chemistry, 2021-01, Vol.2021 (2), p.126-138

2021

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Spin splitting in monoperiodic systems described by magnetic line groups

Journal of physics. Condensed matter, 2022-08, Vol.34 (31), p.315803

2022

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Spin Splitting in Systems Described by Magnetic Rod Groups

Journal of physical chemistry. C, 2022-03, Vol.126 (11), p.5362-5367

2022

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First-Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S 2 -Based Nanotubes

Journal of computational chemistry, 2020-03, Vol.41 (8), p.759-768

2020

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

Journal of computational chemistry, 2020-03, Vol.41 (8), p.759-768

2020

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

Journal of computational chemistry, 2018-10, Vol.39 (26), p.2163-2172

2018

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Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes

Journal of computational chemistry, 2017-11, Vol.38 (30), p.2581-2593

2017

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Infrared and Raman active vibrational modes in MoS 2 -based nanotubes: Symmetry analysis and first-principles calculations

Journal of computational chemistry, 2018-10, Vol.39 (26), p.2163-2172

2018

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The Nature of Chemical Bonds in the Tetragonal Polymorph of InTe: First‐Principles‐Based Topological Analysis

physica status solidi (b), 2021-08, Vol.258 (8), p.n/a

2021

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

Solid state ionics, 2020-05, Vol.348, p.115283, Article 115283

2020

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TiS2 and ZrS2 single- and double-wall nanotubes: First-principles study

Journal of computational chemistry, 2014-02, Vol.35 (5), p.395-405

2014

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

Journal of computational chemistry, 2016-03, Vol.37 (7), p.641-652

2016

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A New Hypothesis for the Dissolution Mechanism of Silicates

Journal of physical chemistry. C, 2012-08, Vol.116 (33), p.17479-17491

2012

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

Acta materialia, 2014-08, Vol.75, p.246-258

2014

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First‐principles modeling of hafnia‐based nanotubes

Journal of computational chemistry, 2017-09, Vol.38 (24), p.2088-2099

2017

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Comparisons of Multilayer H2O Adsorption onto the (110) Surfaces of α-TiO2 and SnO2 as Calculated with Density Functional Theory

The journal of physical chemistry. B, 2008-09, Vol.112 (37), p.11616-11624

2008

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

Journal of molecular graphics & modelling, 2018-10, Vol.85, p.212-222

2018

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Phonon spectra, electronic, and thermodynamic properties of WS 2 nanotubes

Journal of computational chemistry, 2017-11, Vol.38 (30), p.2581-2593

2017

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

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

The Ionization Constant of Water over Wide Ranges of Temperature and Density

Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

Line group approach for quantum chemical study of intrinsic helical twist of ultrathin tellurium nanorods

Faster proton transfer dynamics of water on SnO2 compared to TiO2

First-principles calculations on the four phases of BaTiO3

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

Spin splitting in monoperiodic systems described by magnetic line groups

Spin Splitting in Systems Described by Magnetic Rod Groups

First-Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S 2 -Based Nanotubes

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

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

Phonon spectra, electronic, and thermodynamic properties of WS2 nanotubes

Infrared and Raman active vibrational modes in MoS 2 -based nanotubes: Symmetry analysis and first-principles calculations

The Nature of Chemical Bonds in the Tetragonal Polymorph of InTe: First‐Principles‐Based Topological Analysis

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

TiS2 and ZrS2 single- and double-wall nanotubes: First-principles study

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

A New Hypothesis for the Dissolution Mechanism of Silicates

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

First‐principles modeling of hafnia‐based nanotubes

Comparisons of Multilayer H2O Adsorption onto the (110) Surfaces of α-TiO2 and SnO2 as Calculated with Density Functional Theory

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

Phonon spectra, electronic, and thermodynamic properties of WS 2 nanotubes

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