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Characterization of Monovacancy Defects in Vanadium Diselenide Monolayer: A DFT Study

Applied sciences, 2024-01, Vol.14 (3), p.1205

Kistanov, Andrey A.

2024

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Density Functional Theory-Based Indicators to Estimate the Corrosion Potentials of Zinc Alloys in Chlorine-, Oxidizing-, and Sulfur-Harsh Environments

Molecules (Basel, Switzerland), 2024-08, Vol.29 (16), p.3790

2024

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Vacancy-Induced Niobate Perovskite-Tungsten Bronze Composite for Synergetic Tuning of Ferroelectricity and Band Gaps

Journal of physical chemistry. C, 2021-04, Vol.125 (16), p.8890-8898

2021

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Atomic insights into the interaction of N2, CO2, NH3, NO, and NO2 gas molecules with Zn2(V, Nb, Ta)N3 ternary nitride monolayers

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (18), p.13719-13730

Kistanov, Andrey A

2024

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Atomic insights into the interaction of N 2 , CO 2 , NH 3 , NO, and NO 2 gas molecules with Zn 2 (V, Nb, Ta)N 3 ternary nitride monolayers

Physical chemistry chemical physics : PCCP, 2024-05, Vol.26 (18), p.13719-13730

Kistanov, Andrey A

2024

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First-Principles Prediction of Structure and Properties of the Cu2TeO6 Monolayer

Applied sciences, 2023-01, Vol.13 (2), p.815

2023

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Theoretical prediction and shape-controlled synthesis of two-dimensional semiconductive Ni3TeO6

NPJ 2D materials and applications, 2023-07, Vol.7 (1), p.48-48, Article 48

2023

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The first-principles study of the adsorption of NH3, NO, and NO2 gas molecules on InSe-like phosphorus carbide

New journal of chemistry, 2020-06, Vol.44 (22), p.9377-9381

Kistanov, Andrey A

2020

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Swarm Smart Meta-Estimator for 2D/2D Heterostructure Design

Journal of chemical information and modeling, 2023-10, Vol.63 (20), p.6212-6223

2023

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Effect of Segregation on Deformation Behaviour of Nanoscale CoCrCuFeNi High-Entropy Alloy

Applied sciences, 2023-03, Vol.13 (6), p.4013

2023

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A Unified View of Vibrational Spectroscopy Simulation through Kernel Density Estimations

The journal of physical chemistry letters, 2023-04, Vol.14 (15), p.3691-3697

2023

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Carrier transport in bulk and two-dimensional Zn2(V,Nb,Ta)N3 ternary nitrides

Nanoscale, 2024-05, Vol.16 (20), p.10030-10037

2024

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Work Function, Sputtering Yield and Microhardness of an Al-Mg Metal-Matrix Nanostructured Composite Obtained with High-Pressure Torsion

Applied sciences, 2023-04, Vol.13 (8), p.5007

2023

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Carrier transport in bulk and two-dimensional Zn 2 (V,Nb,Ta)N 3 ternary nitrides

Nanoscale, 2024-05, Vol.16 (20), p.10030-10037

2024

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Family of Two-Dimensional Transition Metal Dichlorides: Fundamental Properties, Structural Defects, and Environmental Stability

The journal of physical chemistry letters, 2022-03, Vol.13 (9), p.2165-2172

2022

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Discerning phase-matrices for individual nitride inclusions within ultra-high-strength steel: experiment driven DFT investigation

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (3), p.1456-1461

2022

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Nickel nanoparticle-activated MoS2 for efficient visible light photocatalytic hydrogen evolution

Nanoscale, 2022-06, Vol.14 (24), p.8601-8610

2022

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Point Defects in Two-Dimensional γ-Phosphorus Carbide

The journal of physical chemistry letters, 2021-01, Vol.12 (1), p.620-626

2021

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Structural engineering and electronic state tuning optimization of molybdenum-doped cobalt hydroxide nanosheet self-assembled hierarchical microtubules for efficient electrocatalytic oxygen evolution

Journal of colloid and interface science, 2022-12, Vol.628, p.398-406

2022

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The interaction of two-dimensional α- and β-phosphorus carbide with environmental molecules: a DFT study

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (2), p.1137-11313

2020

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The nitriding effect on the stability and mechanical properties of the iron titan phase: first-principles investigation

Physical chemistry chemical physics : PCCP, 2023-09, Vol.25 (35), p.246-2468

2023

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Large Electronic Anisotropy and Enhanced Chemical Activity of Highly Rippled Phosphorene

Journal of physical chemistry. C, 2016-03, Vol.120 (12), p.6876-6884

2016

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Exploring the charge localization and band gap opening of borophene: a first-principles study

Nanoscale, 2018-01, Vol.1 (3), p.143-141

2018

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Two-Dimensional Black Phosphorus Carbide: Rippling and Formation of Nanotubes

Journal of physical chemistry. C, 2020-05, Vol.124 (18), p.10235-10243

2020

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First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications

The journal of physical chemistry letters, 2021-04, Vol.12 (13), p.3436-3442

2021

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Characterization of Monovacancy Defects in Vanadium Diselenide Monolayer: A DFT Study

Density Functional Theory-Based Indicators to Estimate the Corrosion Potentials of Zinc Alloys in Chlorine-, Oxidizing-, and Sulfur-Harsh Environments

Vacancy-Induced Niobate Perovskite-Tungsten Bronze Composite for Synergetic Tuning of Ferroelectricity and Band Gaps

Atomic insights into the interaction of N2, CO2, NH3, NO, and NO2 gas molecules with Zn2(V, Nb, Ta)N3 ternary nitride monolayers

Atomic insights into the interaction of N 2 , CO 2 , NH 3 , NO, and NO 2 gas molecules with Zn 2 (V, Nb, Ta)N 3 ternary nitride monolayers

First-Principles Prediction of Structure and Properties of the Cu2TeO6 Monolayer

Theoretical prediction and shape-controlled synthesis of two-dimensional semiconductive Ni3TeO6

The first-principles study of the adsorption of NH3, NO, and NO2 gas molecules on InSe-like phosphorus carbide

Swarm Smart Meta-Estimator for 2D/2D Heterostructure Design

Effect of Segregation on Deformation Behaviour of Nanoscale CoCrCuFeNi High-Entropy Alloy

A Unified View of Vibrational Spectroscopy Simulation through Kernel Density Estimations

Carrier transport in bulk and two-dimensional Zn2(V,Nb,Ta)N3 ternary nitrides

Work Function, Sputtering Yield and Microhardness of an Al-Mg Metal-Matrix Nanostructured Composite Obtained with High-Pressure Torsion

Carrier transport in bulk and two-dimensional Zn 2 (V,Nb,Ta)N 3 ternary nitrides

Family of Two-Dimensional Transition Metal Dichlorides: Fundamental Properties, Structural Defects, and Environmental Stability

Discerning phase-matrices for individual nitride inclusions within ultra-high-strength steel: experiment driven DFT investigation

Nickel nanoparticle-activated MoS2 for efficient visible light photocatalytic hydrogen evolution

Point Defects in Two-Dimensional γ-Phosphorus Carbide

Structural engineering and electronic state tuning optimization of molybdenum-doped cobalt hydroxide nanosheet self-assembled hierarchical microtubules for efficient electrocatalytic oxygen evolution

The interaction of two-dimensional α- and β-phosphorus carbide with environmental molecules: a DFT study

The nitriding effect on the stability and mechanical properties of the iron titan phase: first-principles investigation

Large Electronic Anisotropy and Enhanced Chemical Activity of Highly Rippled Phosphorene

Exploring the charge localization and band gap opening of borophene: a first-principles study

Two-Dimensional Black Phosphorus Carbide: Rippling and Formation of Nanotubes

First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications

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