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Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics

Langmuir, 2012-03, Vol.28 (9), p.4187-4197

2012

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A reactive molecular dynamics study of bi-modal particle size distribution in binder-jetting additive manufacturing using stainless-steel powders

Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (19), p.1163-11615

2022

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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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Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field

Physical chemistry chemical physics : PCCP, 2013-09, Vol.15 (36), p.15062-15077

2013

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Role of surface oxidation on the size dependent mechanical properties of nickel nanowires: a ReaxFF molecular dynamics study

Physical chemistry chemical physics : PCCP, 2018-01, Vol.2 (1), p.284-298

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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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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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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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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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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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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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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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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Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces

ACS applied materials & interfaces, 2016-04, Vol.8 (14), p.8859-8863

2016

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Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites

Journal of the American Chemical Society, 2012-02, Vol.134 (6), p.3042-3053

2012

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The ReaxFF reactive force-field: development, applications and future directions

npj computational materials, 2016-03, Vol.2 (1), p.15011-15011, Article 15011

2016

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Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics

Nano letters, 2014, Vol.14 (4), p.1836-1842

2014

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Development of a ReaxFF Reactive Force Field for the Pt–Ni Alloy Catalyst

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-10, Vol.120 (41), p.8044-8055

2016

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Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (6), p.1821-1830

2013

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Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties

Journal of the American Chemical Society, 2012-02, Vol.134 (4), p.2208-2215

2012

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Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (11), p.2978-2985

2012

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eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3463-3472

2016

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Aqueous phase conversion of CO2 into acetic acid over thermally transformed MIL-88B catalyst

Nature communications, 2023-05, Vol.14 (1), p.2821-2821, Article 2821

2023

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Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics

A reactive molecular dynamics study of bi-modal particle size distribution in binder-jetting additive manufacturing using stainless-steel powders

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

Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field

Role of surface oxidation on the size dependent mechanical properties of nickel nanowires: a ReaxFF molecular dynamics study

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

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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

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

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

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

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

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

Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces

Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites

The ReaxFF reactive force-field: development, applications and future directions

Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics

Development of a ReaxFF Reactive Force Field for the Pt–Ni Alloy Catalyst

Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects

Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties

Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

Aqueous phase conversion of CO2 into acetic acid over thermally transformed MIL-88B catalyst

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