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ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets

Physical chemistry chemical physics : PCCP, 2021-05, Vol.23 (18), p.1822-1834

2021

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Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-02, Vol.121 (5), p.1051-1068

2017

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Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field

The journal of physical chemistry. B, 2019-06, Vol.123 (25), p.5357-5367

2019

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A comparative study on the oxidation of two-dimensional Ti3C2 MXene structures in different environments

Journal of materials chemistry. A, Materials for energy and sustainability, 2018, Vol.6 (26), p.12733-12743

2018

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Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

The journal of physical chemistry. B, 2018-04, Vol.122 (14), p.4083-4092

2018

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Effects of interlayer confinement and hydration on capacitive charge storage in birnessite

Nature materials, 2021-12, Vol.20 (12), p.1689-1694

2021

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Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion

The journal of physical chemistry. B, 2017-06, Vol.121 (24), p.6021-6032

2017

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Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy

Nature materials, 2020-06, Vol.19 (6), p.637-643

2020

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Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-01, Vol.119 (4), p.571-580

2015

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Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study

Angewandte Chemie (International ed.), 2019-09, Vol.58 (36), p.12420-12424

International ed. in English, 2019

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Pyrolysis of binary fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study

Fuel (Guildford), 2019-01, Vol.235, p.194-207

2019

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Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study

Carbon (New York), 2017-09, Vol.121, p.380-388

2017

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ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-02, Vol.112 (5), p.1040-1053

2008

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Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field

Journal of physical chemistry. C, 2015-08, Vol.119 (31), p.17876-17886

2015

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ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (5), p.3383-3393

2015

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Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields

Journal of chemical theory and computation, 2021-06, Vol.17 (6), p.3237-3251

2021

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Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (5), p.3322-3337

2022

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Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-08, Vol.122 (32), p.6633-6642

2018

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Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide

Journal of the American Chemical Society, 2018-08, Vol.140 (32), p.10305-10314

2018

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Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations

Nanoscale, 2022-05, Vol.14 (17), p.6357-6372

2022

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Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations

Journal of physical chemistry. C, 2016-05, Vol.120 (17), p.9464-9474

2016

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Grotthuss versus Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations

The journal of physical chemistry letters, 2018-02, Vol.9 (4), p.825-829

2018

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Surface Reactivity and Leaching of a Sodium Silicate Glass under an Aqueous Environment: A ReaxFF Molecular Dynamics Study

Journal of physical chemistry. C, 2019-06, Vol.123 (25), p.15606-15617

2019

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Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics

Fuel (Guildford), 2020-02, Vol.262, p.116545, Article 116545

2020

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Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation

Physical chemistry chemical physics : PCCP, 2016-09, Vol.18 (34), p.23695-2371

2016

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ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets

Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field

A comparative study on the oxidation of two-dimensional Ti3C2 MXene structures in different environments

Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

Effects of interlayer confinement and hydration on capacitive charge storage in birnessite

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion

Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study

Pyrolysis of binary fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study

Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields

Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions

Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers

Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide

Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations

Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations

Grotthuss versus Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations

Surface Reactivity and Leaching of a Sodium Silicate Glass under an Aqueous Environment: A ReaxFF Molecular Dynamics Study

Numerical simulations of yield-based sooting tendencies of aromatic fuels using ReaxFF molecular dynamics

Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation

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