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Molecular Hyperdynamics Coupled with the Nonorthogonal Tight-Binding Approach: Implementation and Validation

Journal of chemical theory and computation, 2020-04, Vol.16 (4), p.2065-2070

2020

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Development of sensitive and accurate solid-phase microextraction procedure for preconcentration of As(III) ions in real samples

Scientific reports, 2021-03, Vol.11 (1), p.5481-5481, Article 5481

2021

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Synthesis and characterization of chitosan-vermiculite-lignin ternary composite as an adsorbent for effective removal of uranyl ions from aqueous solution: Experimental and theoretical analyses

International journal of biological macromolecules, 2022-06, Vol.209 (Pt A), p.1234-1247

2022

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Synthesis of carbon modified with polymer of diethylenetriamine and trimesoyl chloride for the dual removal of Hg (II) and methyl mercury ([CH3Hg]+) from wastewater: Theoretical and experimental analyses

Materials chemistry and physics, 2022-02, Vol.277, p.125501, Article 125501

2022

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Molecular Dynamics and Experimental Study of the Effect of CeF3 and NdF3 Additives on the Physical Properties of FLiNaK

The journal of physical chemistry. B, 2023-02, Vol.127 (5), p.1197-1208

2023

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Molecular Dynamics and Experimental Study of the Effect of CeF 3 and NdF 3 Additives on the Physical Properties of FLiNaK

The journal of physical chemistry. B, 2023-02, Vol.127 (5), p.1197-1208

2023

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Stone–Wales Bilayer Graphene: Structure, Stability, and Interlayer Heat Transfer

JETP letters, 2021-08, Vol.114 (3), p.143-149

2021

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Interlayer Heat Conductivity and Thermal Stability of Distorted Bilayer Graphene

JETP letters, 2021-02, Vol.113 (3), p.169-175

2021

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Raman and IR spectra of a 2D Thiophene-Tetrathia-Annulene monolayer calculated via density-functional theory

Materials chemistry and physics, 2022-01, Vol.275, p.125181, Article 125181

2022

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A bottom-up approach for controlled deformation of carbon nanotubes through blistering of supporting substrate surface

Nanotechnology, 2018-09, Vol.29 (36), p.365304

2018

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Electronic Structure of the [Cu(Salen)] Complex and the Chemical State of Its Atoms Studied by Photoelectron Spectroscopy and Quantum-Chemical Calculations

Crystallography reports, 2024-02, Vol.69 (1), p.29-37

2024

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High robustness of epitaxial 4H-SiC graphene to oxidation processes

Journal of physics. Conference series, 2018-12, Vol.1124 (8), p.81020

2018

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Effect of an Electric Field on a Lithium Ion in a Channel of the Doped Silicene–Graphite System

Russian journal of physical chemistry. B, 2020-11, Vol.14 (6), p.1055-1062

2020

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Influence of Mechanical Stretching on Adsorption Properties of Nitrogen-Doped Graphene

Physics of the solid state, 2018-04, Vol.60 (4), p.821-825

2018

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Energy and electronic characteristics of silicon polyprismanes: density functional theory study

Letters on Materials, 2018-12, Vol.8 (4), p.454-457

2018

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Effect of DFT-functional on the energy and electronic characteristics of carbon compounds with the unconventional geometry of the framework

Letters on Materials, 2017-12, Vol.7 (4), p.433-436

2017

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Temperature influence on process of Ti/Al/Ni/Au contact formation to heterostructure AlGaN/GaN

IOP conference series. Materials Science and Engineering, 2019-04, Vol.498 (1), p.12019

2019

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Theoretical and experimental insights about the adsorption of uranyl ion on a new designed Vermiculite-Polymer composite

Journal of molecular liquids, 2022-04, Vol.352, p.118727, Article 118727

2022

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Numerical simulation of Platonic hydrocarbons and fullerenes

Journal of physics. Conference series, 2010-11, Vol.248 (1), p.012011

2010

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Efficient cleaning of graphene from residual lithographic polymers by ozone treatment

Carbon (New York), 2016-11, Vol.109, p.221-226

2016

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Graphene nanoflakes and fullerenes doped with aluminum: features of Al-C interaction and adsorption characteristics of carbon shell

Letters on Materials, 2022-06, Vol.12 (2), p.148-152

2022

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Stability and energy characteristics of extended nitrogen nanotubes: density functional theory study

Letters on Materials, 2019-08, Vol.9 (3), p.366-369

2019

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Simulation of metastable CL-20 cluster structures

Physics of the solid state, 2014-07, Vol.56 (7), p.1467-1471

2014

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On the dependence of the lifetime of an atomic cluster on the intensity of its heat exchange with the environment

JETP letters, 2010-07, Vol.92 (1), p.52-56

2010

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Thermal stability of nitro derivatives of hydrocarbon cubane

Russian journal of physical chemistry. B, 2011-10, Vol.5 (5), p.770-779

2011

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Molecular Hyperdynamics Coupled with the Nonorthogonal Tight-Binding Approach: Implementation and Validation

Development of sensitive and accurate solid-phase microextraction procedure for preconcentration of As(III) ions in real samples

Synthesis and characterization of chitosan-vermiculite-lignin ternary composite as an adsorbent for effective removal of uranyl ions from aqueous solution: Experimental and theoretical analyses

Synthesis of carbon modified with polymer of diethylenetriamine and trimesoyl chloride for the dual removal of Hg (II) and methyl mercury ([CH3Hg]+) from wastewater: Theoretical and experimental analyses

Molecular Dynamics and Experimental Study of the Effect of CeF3 and NdF3 Additives on the Physical Properties of FLiNaK

Molecular Dynamics and Experimental Study of the Effect of CeF 3 and NdF 3 Additives on the Physical Properties of FLiNaK

Stone–Wales Bilayer Graphene: Structure, Stability, and Interlayer Heat Transfer

Interlayer Heat Conductivity and Thermal Stability of Distorted Bilayer Graphene

Raman and IR spectra of a 2D Thiophene-Tetrathia-Annulene monolayer calculated via density-functional theory

A bottom-up approach for controlled deformation of carbon nanotubes through blistering of supporting substrate surface

Electronic Structure of the [Cu(Salen)] Complex and the Chemical State of Its Atoms Studied by Photoelectron Spectroscopy and Quantum-Chemical Calculations

High robustness of epitaxial 4H-SiC graphene to oxidation processes

Effect of an Electric Field on a Lithium Ion in a Channel of the Doped Silicene–Graphite System

Influence of Mechanical Stretching on Adsorption Properties of Nitrogen-Doped Graphene

Energy and electronic characteristics of silicon polyprismanes: density functional theory study

Effect of DFT-functional on the energy and electronic characteristics of carbon compounds with the unconventional geometry of the framework

Temperature influence on process of Ti/Al/Ni/Au contact formation to heterostructure AlGaN/GaN

Theoretical and experimental insights about the adsorption of uranyl ion on a new designed Vermiculite-Polymer composite

Numerical simulation of Platonic hydrocarbons and fullerenes

Efficient cleaning of graphene from residual lithographic polymers by ozone treatment

Graphene nanoflakes and fullerenes doped with aluminum: features of Al-C interaction and adsorption characteristics of carbon shell

Stability and energy characteristics of extended nitrogen nanotubes: density functional theory study

Simulation of metastable CL-20 cluster structures

On the dependence of the lifetime of an atomic cluster on the intensity of its heat exchange with the environment

Thermal stability of nitro derivatives of hydrocarbon cubane

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