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Density-Functional Tight-Binding Molecular Dynamics Simulation of the Bending Mechanism of Molecular Crystals

Journal of physical chemistry. C, 2022-06, Vol.126 (25), p.10554-10565

2022

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Deformation and Fracture Processes of a Lamellar Structure in Polyethylene at the Molecular Level by a Coarse-Grained Molecular Dynamics Simulation

Macromolecules, 2017-05, Vol.50 (9), p.3690-3702

2017

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Molecular-Level Elucidation of a Fracture Process in Slide-Ring Gels via Coarse-Grained Molecular Dynamics Simulations

Macromolecules, 2022-03, Vol.55 (6), p.1946-1956

2022

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Proposal of a new formation mechanism for hydrogenated diamond-like carbon transfer films: Hydrocarbon-emission-induced transfer

Carbon (New York), 2019-12, Vol.154, p.7-12

2019

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Definition of Atomic-Scale Contact: What Dominates the Atomic-Scale Friction Behaviors?

Langmuir, 2022-09, Vol.38 (38), p.11699-11706

2022

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Density functional theory analysis of methanation reaction of CO2 on Ru nanoparticle supported on TiO2 (101)

Applied catalysis. A, General, 2014-01, Vol.470, p.405-411

2014

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Molecular dynamics simulations for interfacial structure and affinity between carboxylic acid-modified Al2O3 and polymer melts

The Journal of chemical physics, 2023-10, Vol.159 (16)

2023

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Atom-by-Atom and Sheet-by-Sheet Chemical Mechanical Polishing of Diamond Assisted by OH Radicals: A Tight-Binding Quantum Chemical Molecular Dynamics Simulation Study

ACS applied materials & interfaces, 2021-09, Vol.13 (34), p.41231-41237

2021

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Cesium desorption mechanism in Cs0.33WO3 by first-principles molecular dynamics calculations

Journal of applied physics, 2019-08, Vol.126 (7)

2019

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Cooperative roles of chemical reactions and mechanical friction in chemical mechanical polishing of gallium nitride assisted by OH radicals: tight-binding quantum chemical molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2021-02, Vol.23 (7), p.475-484

2021

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Potential of low-resistivity Cu2Mg for highly scaled interconnects and its challenges

Applied surface science, 2021-01, Vol.537, p.148035, Article 148035

2021

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NbTe4 Phase‐Change Material: Breaking the Phase‐Change Temperature Balance in 2D Van der Waals Transition‐Metal Binary Chalcogenide

Advanced materials (Weinheim), 2023-09, Vol.35 (39), p.e2303646-e2303646

2023

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Fracture Process of Double-Network Gels by Coarse-Grained Molecular Dynamics Simulation

Macromolecules, 2018-04, Vol.51 (8), p.3075-3087

2018

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Effect of Tribochemical Reaction on Transfer-Film Formation by Poly(tetrafluoroethylene)

Journal of physical chemistry. C, 2014-06, Vol.118 (22), p.11820-11826

2014

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Selective Wear Behaviors of a Water-Lubricating SiC Surface under Rotating-Contact Conditions Revealed by Large-Scale Reactive Molecular Dynamics Simulations

Journal of physical chemistry. C, 2021-07, Vol.125 (27), p.14957-14964

2021

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Self-Formed Double Tribolayers Play Collaborative Roles in Achieving Superlow Friction in an Aqueous Environment

Journal of physical chemistry. C, 2020-04, Vol.124 (15), p.8295-8303

2020

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Diamond-like carbon coating under oleic acid lubrication: Evidence for graphene oxide formation in superlow friction

Scientific reports, 2017-04, Vol.7 (1), p.46394-46394, Article 46394

2017

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Tribochemical reactions and graphitization of diamond-like carbon against alumina give volcano-type temperature dependence of friction coefficients: A tight-binding quantum chemical molecular dynamics simulation

Carbon (New York), 2018-07, Vol.133, p.350-357

2018

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Three Tribolayers Self-Generated from SiC Individually Work for Reducing Friction in Different Contact Pressures

Journal of physical chemistry. C, 2022-02, Vol.126 (5), p.2728-2736

2022

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Ionic Conductivity in Ionic Liquid Nano Thin Films

ACS nano, 2018-10, Vol.12 (10), p.10509-10517

2018

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Mechanisms of chemical-reaction-induced tensile deformation of an Fe/Ni/Cr alloy revealed by reactive atomistic simulations

RSC advances, 2023-02, Vol.13 (10), p.6630-6636

2023

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Tight-Binding Quantum Chemical Molecular Dynamics Study on the Friction and Wear Processes of Diamond-Like Carbon Coatings: Effect of Tensile Stress

ACS applied materials & interfaces, 2017-10, Vol.9 (39), p.34396-34404

2017

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Coarse-grained molecular dynamics simulation of the void growth process in the block structure of semicrystalline polymers

Modelling and simulation in materials science and engineering, 2016-06, Vol.24 (5), p.55006-55018

2016

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Atomistic Mechanisms of Chemical Mechanical Polishing of a Cu Surface in Aqueous H2O2: Tight-Binding Quantum Chemical Molecular Dynamics Simulations

ACS applied materials & interfaces, 2016-05, Vol.8 (18), p.11830-11841

2016

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Tribochemical Reaction Dynamics Simulation of Hydrogen on a Diamond-like Carbon Surface Based on Tight-Binding Quantum Chemical Molecular Dynamics

Journal of physical chemistry. C, 2011-11, Vol.115 (46), p.22981-22986

2011

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Density-Functional Tight-Binding Molecular Dynamics Simulation of the Bending Mechanism of Molecular Crystals

Deformation and Fracture Processes of a Lamellar Structure in Polyethylene at the Molecular Level by a Coarse-Grained Molecular Dynamics Simulation

Molecular-Level Elucidation of a Fracture Process in Slide-Ring Gels via Coarse-Grained Molecular Dynamics Simulations

Proposal of a new formation mechanism for hydrogenated diamond-like carbon transfer films: Hydrocarbon-emission-induced transfer

Definition of Atomic-Scale Contact: What Dominates the Atomic-Scale Friction Behaviors?

Density functional theory analysis of methanation reaction of CO2 on Ru nanoparticle supported on TiO2 (101)

Molecular dynamics simulations for interfacial structure and affinity between carboxylic acid-modified Al2O3 and polymer melts

Atom-by-Atom and Sheet-by-Sheet Chemical Mechanical Polishing of Diamond Assisted by OH Radicals: A Tight-Binding Quantum Chemical Molecular Dynamics Simulation Study

Cesium desorption mechanism in Cs0.33WO3 by first-principles molecular dynamics calculations

Cooperative roles of chemical reactions and mechanical friction in chemical mechanical polishing of gallium nitride assisted by OH radicals: tight-binding quantum chemical molecular dynamics simulations

Potential of low-resistivity Cu2Mg for highly scaled interconnects and its challenges

NbTe4 Phase‐Change Material: Breaking the Phase‐Change Temperature Balance in 2D Van der Waals Transition‐Metal Binary Chalcogenide

Fracture Process of Double-Network Gels by Coarse-Grained Molecular Dynamics Simulation

Effect of Tribochemical Reaction on Transfer-Film Formation by Poly(tetrafluoroethylene)

Selective Wear Behaviors of a Water-Lubricating SiC Surface under Rotating-Contact Conditions Revealed by Large-Scale Reactive Molecular Dynamics Simulations

Self-Formed Double Tribolayers Play Collaborative Roles in Achieving Superlow Friction in an Aqueous Environment

Diamond-like carbon coating under oleic acid lubrication: Evidence for graphene oxide formation in superlow friction

Tribochemical reactions and graphitization of diamond-like carbon against alumina give volcano-type temperature dependence of friction coefficients: A tight-binding quantum chemical molecular dynamics simulation

Three Tribolayers Self-Generated from SiC Individually Work for Reducing Friction in Different Contact Pressures

Ionic Conductivity in Ionic Liquid Nano Thin Films

Mechanisms of chemical-reaction-induced tensile deformation of an Fe/Ni/Cr alloy revealed by reactive atomistic simulations

Tight-Binding Quantum Chemical Molecular Dynamics Study on the Friction and Wear Processes of Diamond-Like Carbon Coatings: Effect of Tensile Stress

Coarse-grained molecular dynamics simulation of the void growth process in the block structure of semicrystalline polymers

Atomistic Mechanisms of Chemical Mechanical Polishing of a Cu Surface in Aqueous H2O2: Tight-Binding Quantum Chemical Molecular Dynamics Simulations

Tribochemical Reaction Dynamics Simulation of Hydrogen on a Diamond-like Carbon Surface Based on Tight-Binding Quantum Chemical Molecular Dynamics

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