Valentina Nesterova

Charge-Density-Wave Phase Transitions in Monolayer 1T-TaS2 from Universal Machine Learning Molecular Dynamics

Valentina Nesterova, Tribhuwan Pandey, Tom Berlijn, Fariborz Kargar et autres

Charge-density-wave (CDW) phases in 1T transition-metal dichalcogenides arise from strong electron-phonon coupling and accompanying lattice instabilities. Capturing their temperature-dependent structural evolution using conventional first-principles molecular dynamics (MD) remains challenging because of the large supercells and extensive finite-temperature sampling required. Here, we combine …

Charge-Density-Wave Phase Transitions in Monolayer 1T-TaS2 - Supplemental Materials

Valentina Nesterova, Tribhuwan Pandey, Tom Berlijn, Fariborz Kargar et autres

The files support the work "Charge-Density-Wave Phase Transitions in Monolayer 1T-TaS2 from Universal Machine Learning Molecular Dynamics". In this study, phase transitions in monolayer 1T-TaS2 were investigated using Molecular Dynamics (MD) simulations based on universal Machine Learning Interatomic Potentials (uMLIPs).This repository contains …

Charge-Density-Wave Phase Transitions in Monolayer 1T-TaS2 - Supplemental Materials

Valentina Nesterova, Tribhuwan Pandey, Tom Berlijn, Fariborz Kargar et autres

The files support the work "Charge-Density-Wave Phase Transitions in Monolayer 1T-TaS2 from Universal Machine Learning Molecular Dynamics". In this study, phase transitions in monolayer 1T-TaS2 were investigated using Molecular Dynamics (MD) simulations based on universal Machine Learning Interatomic Potentials (uMLIPs).This repository contains …

Atomistic Mechanisms of Ti 3 AlC 2 Etching: Oxidation, Surface Stability, and Selectivity

Valentina Nesterova, Ana-Maria Stratulat, Walter Malone, Vadym N. Mochalin et autres

ABSTRACT Mechanisms governing MAX‐phase etching set the properties and stability of resulting MXenes, yet the details of this complex process remain poorly understood. Combining thermodynamic analysis of surface chemistries with ab initio molecular dynamics and enhanced free‐energy sampling, we directly model elementary …

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Defect-Driven Degradation of MXenes in Aqueous Environments and Mitigation Strategies: Insights from First-Principles

Ana-Maria Stratulat, Valentina Nesterova, Vladislav O. Korostelev, Majid Beidaghi et autres

MXenes have attracted considerable attention due to their tunable surface chemistry, high electrical conductivity, and ease of solution processing, making them promising candidates for a wide array of applications. The inherent tendency of MXenes to degrade under environmental conditions constrains their compositional …

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Electrides with Tunable Electron Delocalization for Applications in Quantum Computing and Catalysis

A. Yu. Evdokimov, Valentina Nesterova, Marcelo A. Kuroda, Konstantin Klyukin et autres

Solvated Electron Precursors (SEPs) are molecular metal–ligand complexes hosting peripheral diffuse electrons that adopt a pseudoatomic electronic structure. These unique characteristics underpin their promising roles in quantum computing applications and redox catalysis. Here we introduce a family of electrides where SEPs are …

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Atomistic mechanisms of Ti₃AlC₂ etching: oxidation, surface stability, and selectivity

Valentina Nesterova, Ana-Maria Stratulat, Walter Malone, Vadym N. Mochalin et autres

Mechanism of MAX phase etching determines the properties and stability of produced MXenes, yet the details of this complex process remain poorly understood. Herein, we present a computational study into the etching mechanism of the Ti₃AlC₂ MAX phase in fluoride-containing aqueous solution …

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Defect-Driven Degradation of MXenes in Aqueous Environments and Mitigation Strategies: Insights from First-Principles

Ana-Maria Stratulat, Valentina Nesterova, Vladislav O. Korostelev, Majid Beidaghi et autres

MXenes have attracted considerable attention due to their tunable surface chemistry, high electrical conductivity, and ease of solution processing, making them promising candidates for a wide array of applications. The inherent tendency of MXenes to degrade under environmental conditions constrains their compositional …

us (code pays fourni par la source)

Hydrothermal synthesis of carbon nanodots from sucrose and sodium citrate: repeatability of structural and spectral properties

Daniil A. Gvozdev, Valentina Nesterova, Eugene P. Lukashev, Georgy V. Tsoraev et autres

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Crystal Chemistry of a New Mineral-like Phosphate Na6.9Ni2+0.9V3+4.3Al0.8(PO4)8(H2O)2 in the Series of α-CrPO4 Derivatives

Olga V. Yakubovich, Galina V. Kiriukhina, Valentina Nesterova, Anatoly S. Volkov et autres

A novel mineral-like phosphate hydrate Na6.9Ni2+0.9V3+4.3Al0.8(PO4)8(H2O)2 (Z = 2) was obtained under high-temperature hydrothermal conditions by modeling the chemistry of geothermal brines in natural geological solutions. The compound, characterized by scanning electron microscopy and microprobe analysis, possesses an orthorhombic symmetry with the …

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Unveiling the Role of Termination Groups in Stabilizing MXenes in Contact with Water

Valentina Nesterova, Vladislav O. Korostelev, Konstantin Klyukin

MXenes are versatile 2D materials demonstrating outstanding electrochemical and physical properties, but their practical use is limited, because of fast degradation in an aqueous environment. To prevent the degradation of MXenes, it is essential to understand the atomistic details of the reaction …

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Unveiling the role of termination groups in stabilizing MXenes in contact with water

Valentina Nesterova, Vladislav O. Korostelev, Konstantin Klyukin

MXenes are versatile 2D materials demonstrating outstanding electrochemical and physical properties, but their practical use is limited because of fast degradation in an aqueous environment. To prevent the degradation of MXenes, it is essential to understand the atomistic details of the reaction …

us (code pays fourni par la source)