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Computational and training requirements for interatomic potential based on artificial neural network for estimating low thermal conductivity of silver chalcogenides

The Journal of chemical physics, 2020-12, Vol.153 (23), p.234301-234301

2020

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Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism

Advanced materials (Weinheim), 2017-11, Vol.29 (43), p.n/a

2017

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Efficient Training of the Machine-Learning Interatomic Potential Based on an Artificial Neural Network for Estimating the Helmholtz Free Energy of Alkali Metals

Journal of the Physical Society of Japan, 2023-05, Vol.92 (5)

2023

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Thickness dependence of dielectric constant of alumina films based on first-principles calculations

Applied physics letters, 2022-08, Vol.121 (6)

2022

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Proton Migration on Hydrated Surface of Cubic ZrO2: Ab initio Molecular Dynamics Simulation

Journal of physical chemistry. C, 2015-12, Vol.119 (52), p.28925-28933

2015

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Importance of Adjusting Coefficients in Cost Function for Construction of High-Accuracy Machine-Learning Interatomic Potential

Journal of the Physical Society of Japan, 2022-04, Vol.91 (4)

2022

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Ab initio molecular dynamics simulation of ethanol dissociation reactions on alloy catalysts in carbon nanotube growth

Chemical physics letters, 2019-09, Vol.731, p.136619, Article 136619

2019

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Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces

Nano letters, 2017-08, Vol.17 (8), p.4866-4872

2017

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Structures of Liquid Iron–Light‐Element Mixtures under High Pressure

physica status solidi (b), 2020-11, Vol.257 (11), p.n/a

2020

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Static Structure of Liquid GeSe Under Pressure: Ab Initio Molecular Dynamics Simulations

physica status solidi (b), 2018-11, Vol.255 (11), p.n/a

2018

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Molecular Dynamics Study of Thermal Conductivity of Silver Chalcogenides

physica status solidi (b), 2020-11, Vol.257 (11), p.n/a

2020

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Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface X-ray scattering

Nature photonics, 2019-06, Vol.13 (6), p.425-430

2019

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High-throughput computation and machine learning of refractive index of polymers

Applied physics letters, 2023-09, Vol.123 (12)

2023

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Reproduction of Melting and Crystallization of Sodium by Machine-Learning Interatomic Potential Based on Artificial Neural Networks

Journal of the Physical Society of Japan, 2021-09, Vol.90 (9), p.94603

2021

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Conformation and catalytic activity of nickel–carbon cluster for ethanol dissociation in carbon nanotube synthesis: Ab initio molecular dynamics simulation

Chemical physics letters, 2017-07, Vol.679, p.164-171

2017

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Semiconductor–metal structural phase transformation in MoTe2 monolayers by electronic excitation

Nanoscale, 2018-02, Vol.10 (6), p.2742-2747

2018

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Structural studies on fluid sulfur at high temperatures and high pressures: II. Molecular structure obtained by ab initio molecular dynamics simulations

Journal of non-crystalline solids, 2019-04, Vol.510, p.15-19

2019

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Effects of CO2 adsorption on proton migration on a hydrated ZrO2 surface: an ab initio molecular dynamics study

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (30), p.20198-20205

2017

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Ultrafast non-radiative dynamics of atomically thin MoSe2

Nature communications, 2017-11, Vol.8 (1), p.1745-8, Article 1745

2017

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Defect-free and crystallinity-preserving ductile deformation in semiconducting Ag2S

Scientific reports, 2022-11, Vol.12 (1), p.19458-19458, Article 19458

2022

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Effects of twins on the electronic properties of GaAs

Applied physics letters, 2013-07, Vol.103 (2), p.22105

2013

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Photoexcitation Induced Ultrafast Nonthermal Amorphization in Sb2Te3

The journal of physical chemistry letters, 2020-12, Vol.11 (23), p.10242-10249

2020

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Chemical Vapor Deposition Synthesis of MoS2 Layers from the Direct Sulfidation of MoO3 Surfaces Using Reactive Molecular Dynamics Simulations

Journal of physical chemistry. C, 2018-04, Vol.122 (13), p.7494-7503

2018

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Atomic and electronic structures of an Ag-containing 4A zeolite

Microporous and mesoporous materials, 2023-09, Vol.359, p.112662, Article 112662

2023

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Optical Control of Non-Equilibrium Phonon Dynamics

Nano letters, 2019-08, Vol.19 (8), p.4981-4989

2019

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Computational and training requirements for interatomic potential based on artificial neural network for estimating low thermal conductivity of silver chalcogenides

Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism

Efficient Training of the Machine-Learning Interatomic Potential Based on an Artificial Neural Network for Estimating the Helmholtz Free Energy of Alkali Metals

Thickness dependence of dielectric constant of alumina films based on first-principles calculations

Proton Migration on Hydrated Surface of Cubic ZrO2: Ab initio Molecular Dynamics Simulation

Importance of Adjusting Coefficients in Cost Function for Construction of High-Accuracy Machine-Learning Interatomic Potential

Ab initio molecular dynamics simulation of ethanol dissociation reactions on alloy catalysts in carbon nanotube growth

Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces

Structures of Liquid Iron–Light‐Element Mixtures under High Pressure

Static Structure of Liquid GeSe Under Pressure: Ab Initio Molecular Dynamics Simulations

Molecular Dynamics Study of Thermal Conductivity of Silver Chalcogenides

Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface X-ray scattering

High-throughput computation and machine learning of refractive index of polymers

Reproduction of Melting and Crystallization of Sodium by Machine-Learning Interatomic Potential Based on Artificial Neural Networks

Conformation and catalytic activity of nickel–carbon cluster for ethanol dissociation in carbon nanotube synthesis: Ab initio molecular dynamics simulation

Semiconductor–metal structural phase transformation in MoTe2 monolayers by electronic excitation

Structural studies on fluid sulfur at high temperatures and high pressures: II. Molecular structure obtained by ab initio molecular dynamics simulations

Effects of CO2 adsorption on proton migration on a hydrated ZrO2 surface: an ab initio molecular dynamics study

Ultrafast non-radiative dynamics of atomically thin MoSe2

Defect-free and crystallinity-preserving ductile deformation in semiconducting Ag2S

Effects of twins on the electronic properties of GaAs

Photoexcitation Induced Ultrafast Nonthermal Amorphization in Sb2Te3

Chemical Vapor Deposition Synthesis of MoS2 Layers from the Direct Sulfidation of MoO3 Surfaces Using Reactive Molecular Dynamics Simulations

Atomic and electronic structures of an Ag-containing 4A zeolite

Optical Control of Non-Equilibrium Phonon Dynamics

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