Development, applications and challenges of ReaxFF reactive force field in molecular simulations

Graphdiyne as a promising substrate for stabilizing Pt nanoparticle catalyst

(2015) Zheng-Zhe Lin   CARBON

An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations

(2015) Ken-ichi Nomura et al.   COMPUTER PHYSICS COMMUNICATIONS

Study of Metal/Epoxy Interfaces between Epoxy Precursors and Metal Surfaces Using a Newly Developed Reactive Force Field for Alumina–Amine Adhesion

(2015) F. O. Valega Mackenzie et al.   Journal of Physical Chemistry C

Atomistic Observation of the Lithiation and Delithiation Behaviors of Silicon Nanowires Using Reactive Molecular Dynamics Simulations

(2015) Hyun Jung et al.   Journal of Physical Chemistry C

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

(2015) Md Mahbubul Islam et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Self-Enhanced Catalytic Activities of Functionalized Graphene Sheets in the Combustion of Nitromethane: Molecular Dynamic Simulations by Molecular Reactive Force Field

(2014) Chaoyang Zhang et al.   ACS Applied Materials & Interfaces

Interactions of plasma species on nickel catalysts: A reactive molecular dynamics study on the influence of temperature and surface structure

(2014) W. Somers et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Reactive force field for electrophilic substitution at an aromatic system in twin polymerization

(2014) Thomas Schönfelder et al.   CHEMICAL PHYSICS

Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide

(2014) Stijn Huygh et al.   COMPUTATIONAL MATERIALS SCIENCE

ReaxFF Study of the Oxidation of Softwood Lignin in View of Carbon Fiber Production

(2014) Ariana Beste   ENERGY & FUELS

The intrinsic mechanism of methane oxidation under explosion condition: A combined ReaxFF and DFT study

(2014) Zhenghua He et al.   FUEL

Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition

(2014) Tzu-Ray Shan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Study of the Oxidation of Lignin Model Compounds for the Most Common Linkages in Softwood in View of Carbon Fiber Production

(2014) Ariana Beste   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a ReaxFF Reactive Force Field for Tetrabutylphosphonium Glycinate/CO2 Mixtures

(2014) Bo Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Parallel Optimization of a Reactive Force Field for Polycondensation of Alkoxysilanes

(2014) Joshua D. Deetz et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Mitigation Effect of Synthetic Polymers on Initiation Reactivity of CL-20: Physical Models and Chemical Pathways of Thermolysis

(2014) Qi-Long Yan et al.   Journal of Physical Chemistry C

Site Stability on Cobalt Nanoparticles: A Molecular Dynamics ReaxFF Reactive Force Field Study

(2014) Xue-Qing Zhang et al.   Journal of Physical Chemistry C

Evolution of Carbon Nanofiber-Supported Pt Nanoparticles of Different Particle Sizes: A Molecular Dynamics Study

(2014) Hongye Cheng et al.   Journal of Physical Chemistry C

A Computational Study of the Adsorption and Reactive Dynamics of Diglycine on Cu(110)

(2014) Susanna Monti et al.   Journal of Physical Chemistry C

Atomistic Mechanisms of Phase Boundary Evolution during Initial Lithiation of Crystalline Silicon

(2014) Sang-Pil Kim et al.   Journal of Physical Chemistry C

A ReaxFF Investigation of Hydride Formation in Palladium Nanoclusters via Monte Carlo and Molecular Dynamics Simulations

(2014) Thomas P. Senftle et al.   Journal of Physical Chemistry C

Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity

(2014) Dezhou Guo et al.   Journal of Physical Chemistry C

ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell

(2014) Boris V. Merinov et al.   Journal of Physical Chemistry Letters

Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms

(2014) David Furman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

ReaxFF Reactive Force Field Simulations on the Influence of Teflon on Electrolyte Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur Batteries

(2014) Md Mahbubul Islam et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

(2014) Muralikrishna Raju et al.   NANO LETTERS

Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation

(2014) Donato Fantauzzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of water on gas explosions: combined ReaxFF and ab initio MD calculations

(2014) Zheng-Hua He et al.   RSC Advances

Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential

(2013) Thomas P. Senftle et al.   CATALYSIS COMMUNICATIONS

A reactive force-field for Zirconium and Hafnium Di-Boride

(2013) Afif Gouissem et al.   COMPUTATIONAL MATERIALS SCIENCE

Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics

(2013) Mo Zheng et al.   ENERGY & FUELS

The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study

(2013) Jinli Zhang et al.   FUEL

Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model

(2013) Bo Chen et al.   FUEL

Development of a ReaxFF potential for Pd/O and application to palladium oxide formation

(2013) Thomas P. Senftle et al.   JOURNAL OF CHEMICAL PHYSICS

Parameterization of a reactive force field using a Monte Carlo algorithm

(2013) E. Iype et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Development of the ReaxFF reactive force field for aluminum–molybdenum alloy

(2013) Wen-Xiong Song et al.   JOURNAL OF MATERIALS RESEARCH

Parameterization of Reactive Force Field: Dynamics of the [Nb6O19Hx](8–x)– Lindqvist Polyoxoanion in Bulk Water

(2013) Alexey L. Kaledin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improved ReaxFF Force Field Parameters for Au–S–C–H Systems

(2013) Gyun-Tack Bae et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mechanism of Metal Catalyzed Healing of Large Structural Defects in Graphene

(2013) Lijuan Meng et al.   Journal of Physical Chemistry C

Reactive Dynamics Simulation of Monolayer and Multilayer Adsorption of Glycine on Cu(110)

(2013) Susanna Monti et al.   Journal of Physical Chemistry C

ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces

(2013) Muralikrishna Raju et al.   Journal of Physical Chemistry C

Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems

(2013) Sung-Yup Kim et al.   LANGMUIR

Mechanical properties of amorphous LixSi alloys: a reactive force field study

(2013) Feifei Fan et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

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

(2013) Susanna Monti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A molecular dynamics simulation of DNA damage induction by ionizing radiation

(2013) Ramin M Abolfath et al.   PHYSICS IN MEDICINE AND BIOLOGY

ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures

(2013) Zhiqiang Zhang et al.   RSC Advances

Extraordinary Improvement of the Graphitic Structure of Continuous Carbon Nanofibers Templated with Double Wall Carbon Nanotubes

(2012) Dimitry Papkov et al.   ACS Nano

Self-Limiting Oxidation in Small-Diameter Si Nanowires

(2012) U. Khalilov et al.   CHEMISTRY OF MATERIALS

Interaction between single-walled carbon nanotubes and polymers: A molecular dynamics simulation study with reactive force field

(2012) Esmaeil Zaminpayma et al.   COMPUTATIONAL MATERIALS SCIENCE

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Lignite Depolymerization in Supercritical Methanol with Lignite-Related Model Compounds

(2012) Bo Chen et al.   ENERGY & FUELS

Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation

(2012) Yun Kyung Shin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations

(2012) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2012) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Molecular Dynamics Simulations of Oxidation of Toluene at High Temperatures

(2012) Xue-Min Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hyperthermal Oxidation of Si(100)2×1 Surfaces: Effect of Growth Temperature

(2012) U. Khalilov et al.   Journal of Physical Chemistry C

Electron-Ion Coupling in Shocked Energetic Materials

(2012) Evan J. Reed   Journal of Physical Chemistry C

Journey toward the Surface: How Glycine Adsorbs on Titania in Water Solution

(2012) Cui Li et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field

(2012) Chen Bai et al.   Journal of Physical Chemistry C

Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential

(2012) Anant D. Kulkarni et al.   Journal of Physical Chemistry C

Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics

(2012) Qi An et al.   Journal of Physical Chemistry C

DFT-GGA and DFT+U Simulations of Thin Water Layers on Reduced TiO2 Anatase

(2012) Antonio Tilocca et al.   Journal of Physical Chemistry C

Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution

(2012) Susanna Monti et al.   Journal of Physical Chemistry C

Chemomechanics control of tearing paths in graphene

(2012) Xu Huang et al.   PHYSICAL REVIEW B

Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

(2012) Hasan Metin Aktulga et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires

(2011) Christopher R. Iacovella et al.   ACS Nano

Molecular dynamic simulation of aluminum–water reactions using the ReaxFF reactive force field

(2011) Michael F. Russo et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion

(2011) Satyam Agrawalla et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of Interatomic ReaxFF Potentials for Au–S–C–H Systems

(2011) Tommi T. Järvi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reactive Molecular Dynamics Study on the First Steps of DNA Damage by Free Hydroxyl Radicals

(2011) Ramin M. Abolfath et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Using a Reactive Force Field To Correlate Mobilities Obtained from Solid-State13C NMR on Mesoporous Silica Nanoparticle Systems

(2011) Sean Nedd et al.   Journal of Physical Chemistry C

Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide−Water Interface

(2011) David Raymand et al.   Journal of Physical Chemistry C

Changing Chirality during Single-Walled Carbon Nanotube Growth: A Reactive Molecular Dynamics/Monte Carlo Study

(2011) Erik C. Neyts et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hierarchical Silica Nanostructures Inspired by Diatom Algae Yield Superior Deformability, Toughness, and Strength

(2011) Andre P. Garcia et al.   METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

A reactive force field for aqueous-calcium carbonate systems

(2011) Julian D. Gale et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen Bond Networks in Graphene Oxide Composite Paper: Structure and Mechanical Properties

(2010) Nikhil V. Medhekar et al.   ACS Nano

Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane

(2010) Quan-De Wang et al.   COMBUSTION AND FLAME

Bioinspired nanoporous silicon provides great toughness at great deformability

(2010) Andre P. Garcia et al.   COMPUTATIONAL MATERIALS SCIENCE

A reactive molecular dynamics simulation of the silica-water interface

(2010) Joseph C. Fogarty et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces

(2010) Kaushik Joshi et al.   JOURNAL OF MATERIALS CHEMISTRY

ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

(2010) Michael R. Weismiller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride

(2010) Obaidur Rahaman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases

(2010) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a Reactive Force Field for Iron−Oxyhydroxide Systems

(2010) Masoud Aryanpour et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

(2010) Obaidur Rahaman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces

(2010) Jason Quenneville et al.   Journal of Physical Chemistry C

Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Structural evolution during the reduction of chemically derived graphene oxide

(2010) Akbar Bagri et al.   Nature Chemistry

High-performance lithium-ion anodes using a hierarchical bottom-up approach

(2010) A. Magasinski et al.   NATURE MATERIALS

Reactive forcefield for simulating gold surfaces and nanoparticles

(2010) John A. Keith et al.   PHYSICAL REVIEW B

Structure and Dynamics of Shock-Induced Nanobubble Collapse in Water

(2010) M. Vedadi et al.   PHYSICAL REVIEW LETTERS

Embrittlement of Metal by Solute Segregation-Induced Amorphization

(2010) Hsiu-Pin Chen et al.   PHYSICAL REVIEW LETTERS

The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo3VOxCatalyst

(2009) Kimberly Chenoweth et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field

(2009) De-en Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulation of the Low-Temperature Partial Oxidation of CH4

(2009) Alister J. Page et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

(2009) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Spontaneous Self-Assembly of Silica Nanocages into Inorganic Framework Materials

(2009) N. Ning et al.   Journal of Physical Chemistry C

Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures

(2009) Elodie Salmon et al.   ORGANIC GEOCHEMISTRY

Water adsorption on stepped ZnO surfaces from MD simulation

(2009) David Raymand et al.   SURFACE SCIENCE

Development of a ReaxFF description for gold

(2008) T. T. Järvi et al.   EUROPEAN PHYSICAL JOURNAL B

ReaxFF Reactive Force Field for the Y-Doped BaZrO3Proton Conductor with Applications to Diffusion Rates for Multigranular Systems

(2008) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia

(2008) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

(2008) Kimberly Chenoweth et al.   Journal of Physical Chemistry C

A reactive force field (ReaxFF) for zinc oxide

(2008) David Raymand et al.   SURFACE SCIENCE

Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations

(2008) Rui Zhu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts

(2008) William A. Goddard et al.   TOPICS IN CATALYSIS

A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations

(2007) Ken-ichi Nomura et al.   COMPUTER PHYSICS COMMUNICATIONS