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Development of Mg/Al/Si/O ReaxFF Parameters for Magnesium Aluminosilicate Glass Using an Artificial Neural Network-Assisted Genetic Algorithm

Journal of physical chemistry. C, 2021-08, Vol.125 (33), p.18380-18394

2021

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Automated ReaxFF parametrization using machine learning

Computational materials science, 2021-02, Vol.187, p.110107, Article 110107

2021

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Tribochemical Mechanism of Amorphous Silica Asperities in Aqueous Environment: A Reactive Molecular Dynamics Study

Langmuir, 2015-02, Vol.31 (4), p.1429-1436

2015

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Mechanical properties and damage analysis of S-glass: A reactive molecular dynamics study

Composites. Part B, Engineering, 2022-04, Vol.234, p.109706, Article 109706

2022

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Mechanochemistry at Solid Surfaces: Polymerization of Adsorbed Molecules by Mechanical Shear at Tribological Interfaces

ACS applied materials & interfaces, 2017-01, Vol.9 (3), p.3142-3148

2017

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ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy

Journal of physical chemistry. C, 2016-01, Vol.120 (1), p.305-317

2016

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Mechanochemical Association Reaction of Interfacial Molecules Driven by Shear

Langmuir, 2018-05, Vol.34 (21), p.5971-5977

2018

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Hydroxylation and water-surface interaction for S-glass and silica glass using ReaxFF based molecular dynamics simulations

Applied surface science, 2023-01, Vol.608, p.155078, Article 155078

2023

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Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations

Journal of physical chemistry. C, 2016-11, Vol.120 (43), p.24803-24816

2016

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Effects of Water on Tribochemical Wear of Silicon Oxide Interface: Molecular Dynamics (MD) Study with Reactive Force Field (ReaxFF)

Langmuir, 2016-02, Vol.32 (4), p.1018-1026

2016

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Development of the ReaxFF Methodology for Electrolyte–Water Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-03, Vol.123 (10), p.2125-2141

2019

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Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu (100)

The journal of physical chemistry. B, 2018-01, Vol.122 (2), p.888-896

2018

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Tribochemistry of Phosphoric Acid Sheared between Quartz Surfaces: A Reactive Molecular Dynamics Study

Journal of physical chemistry. C, 2013-12, Vol.117 (48), p.25604-25614

2013

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Development of a reaxff reactive force field for silicon/oxygen/hydrogen/fluoride interactions and applications to hydroxylation and friction

Yeon, Jejoon

2016

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Hydroxylation and Water-Surface Interaction for S-Glass and Silica Glass Using Reaxff Based Molecular Dynamics Simulations

SSRN Electronic Journal

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Development of Mg/Al/Si/O ReaxFF Parameters for Magnesium Aluminosilicate Glass Using an Artificial Neural Network-Assisted Genetic Algorithm

Automated ReaxFF parametrization using machine learning

Tribochemical Mechanism of Amorphous Silica Asperities in Aqueous Environment: A Reactive Molecular Dynamics Study

Mechanical properties and damage analysis of S-glass: A reactive molecular dynamics study

Mechanochemistry at Solid Surfaces: Polymerization of Adsorbed Molecules by Mechanical Shear at Tribological Interfaces

ReaxFF Molecular Dynamics Simulations of Hydroxylation Kinetics for Amorphous and Nano-Silica Structure, and Its Relations with Atomic Strain Energy

Mechanochemical Association Reaction of Interfacial Molecules Driven by Shear

Hydroxylation and water-surface interaction for S-glass and silica glass using ReaxFF based molecular dynamics simulations

Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations

Effects of Water on Tribochemical Wear of Silicon Oxide Interface: Molecular Dynamics (MD) Study with Reactive Force Field (ReaxFF)

Development of the ReaxFF Methodology for Electrolyte–Water Systems

Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu (100)

Tribochemistry of Phosphoric Acid Sheared between Quartz Surfaces: A Reactive Molecular Dynamics Study

Development of a reaxff reactive force field for silicon/oxygen/hydrogen/fluoride interactions and applications to hydroxylation and friction

Hydroxylation and Water-Surface Interaction for S-Glass and Silica Glass Using Reaxff Based Molecular Dynamics Simulations

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