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

Abstract

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. As a result, this article provides an overview of the development, application, and future directions of the ReaxFF method.

Authors:
 [1];  [1];  [1];  [2];  [1];  [1];  [1];  [1];  [1];  [3];  [4];  [1];
  1. Pennsylvania State Univ., University Park, PA (United States). Dept of Physics
  2. Purdue Univ., West Lafayette, IN (United States)
  3. Michigan State Univ., East Lansing, MI (United States)
  4. Ghent Univ., Zwijnaarde (Belgium)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1261375
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 2; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING

Citation Formats

Senftle, Thomas, Hong, Sungwook, Islam, Md Mahbubul, Kylasa, Sudhir, Zheng, Yuanzia, Shin, Yun Kyung, Junkermeier, Chad, Engel-Herbert, Roman, Janik, Michael J., Aktulga, Hasan Metin, Verstraelen, Toon, Grama, Ananth, and Adri C. T. van Duin. The ReaxFF reactive force-field: Development, applications, and future directions. United States: N. p., 2016. Web. doi:10.1038/npjcompumats.2015.11.
Senftle, Thomas, Hong, Sungwook, Islam, Md Mahbubul, Kylasa, Sudhir, Zheng, Yuanzia, Shin, Yun Kyung, Junkermeier, Chad, Engel-Herbert, Roman, Janik, Michael J., Aktulga, Hasan Metin, Verstraelen, Toon, Grama, Ananth, & Adri C. T. van Duin. The ReaxFF reactive force-field: Development, applications, and future directions. United States. doi:10.1038/npjcompumats.2015.11.
Senftle, Thomas, Hong, Sungwook, Islam, Md Mahbubul, Kylasa, Sudhir, Zheng, Yuanzia, Shin, Yun Kyung, Junkermeier, Chad, Engel-Herbert, Roman, Janik, Michael J., Aktulga, Hasan Metin, Verstraelen, Toon, Grama, Ananth, and Adri C. T. van Duin. Fri . "The ReaxFF reactive force-field: Development, applications, and future directions". United States. doi:10.1038/npjcompumats.2015.11. https://www.osti.gov/servlets/purl/1261375.
@article{osti_1261375,
title = {The ReaxFF reactive force-field: Development, applications, and future directions},
author = {Senftle, Thomas and Hong, Sungwook and Islam, Md Mahbubul and Kylasa, Sudhir and Zheng, Yuanzia and Shin, Yun Kyung and Junkermeier, Chad and Engel-Herbert, Roman and Janik, Michael J. and Aktulga, Hasan Metin and Verstraelen, Toon and Grama, Ananth and Adri C. T. van Duin},
abstractNote = {The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. As a result, this article provides an overview of the development, application, and future directions of the ReaxFF method.},
doi = {10.1038/npjcompumats.2015.11},
journal = {npj Computational Materials},
number = ,
volume = 2,
place = {United States},
year = {2016},
month = {3}
}

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Works referenced in this record:

Molecular Dynamic Simulations of Solid Nitromethane Under high Pressures
journal, February 2010

  • Guo, Feng; Zhang, Hong; Cheng, Xinlu
  • Journal of Theoretical and Computational Chemistry, Vol. 09, Issue 01
  • DOI: 10.1142/S0219633610005694

Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials
journal, June 2011

  • Qian, Hu-Jun; van Duin, Adri C. T.; Morokuma, Keiji
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 7
  • DOI: 10.1021/ct200197v

Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation
journal, January 2014

  • Fantauzzi, Donato; Bandlow, Jochen; Sabo, Lehel
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 42
  • DOI: 10.1039/C4CP03111C

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
journal, September 2010

  • van Duin, Adri C. T.; Bryantsev, Vyacheslav S.; Diallo, Mamadou S.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 35
  • DOI: 10.1021/jp102272z

Germanium MOS capacitors incorporating ultrathin high-/spl kappa/ gate dielectric
journal, August 2002

  • Chi On Chui, ; Ramanathan, S.; Triplett, B. B.
  • IEEE Electron Device Letters, Vol. 23, Issue 8
  • DOI: 10.1109/LED.2002.801319

A generalization of the charge equilibration method for nonmetallic materials
journal, September 2006

  • Nistor, Razvan A.; Polihronov, Jeliazko G.; Müser, Martin H.
  • The Journal of Chemical Physics, Vol. 125, Issue 9
  • DOI: 10.1063/1.2346671

Mechanical properties of connected carbon nanorings via molecular dynamics simulation
journal, August 2005


Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF
journal, September 2011

  • Rom, Naomi; Zybin, Sergey V.; van Duin, Adri C. T.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 36
  • DOI: 10.1021/jp202059v

Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds
journal, October 2013

  • Joshi, Kaushik L.; Raman, Sumathy; van Duin, Adri C. T.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 21
  • DOI: 10.1021/jz4019223

ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
journal, February 2013

  • Verstraelen, T.; Ayers, P. W.; Van Speybroeck, V.
  • The Journal of Chemical Physics, Vol. 138, Issue 7
  • DOI: 10.1063/1.4791569

Structure and Dynamics of Shock-Induced Nanobubble Collapse in Water
journal, July 2010


Changing Chirality during Single-Walled Carbon Nanotube Growth: A Reactive Molecular Dynamics/Monte Carlo Study
journal, November 2011

  • Neyts, Erik C.; van Duin, Adri C. T.; Bogaerts, Annemie
  • Journal of the American Chemical Society, Vol. 133, Issue 43
  • DOI: 10.1021/ja204023c

Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization
journal, January 2011

  • Rahaman, Obaidur; van Duin, Adri C. T.; Goddard, William A.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 2
  • DOI: 10.1021/jp108642r

De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers
journal, February 2008

  • Nakano, Aiichiro; Kalia, Rajiv K.; Nomura, Ken-ichi
  • The International Journal of High Performance Computing Applications, Vol. 22, Issue 1
  • DOI: 10.1177/1094342007085015

Bilayer metal oxide gate insulators for scaled Ge-channel metal-oxide-semiconductor devices
journal, February 2010

  • Swaminathan, Shankar; Shandalov, Michael; Oshima, Yasuhiro
  • Applied Physics Letters, Vol. 96, Issue 8
  • DOI: 10.1063/1.3313946

Hyperthermal Oxygen Interacting with Silicon Surfaces: Adsorption, Implantation, and Damage Creation
journal, February 2011

  • Neyts, E. C.; Khalilov, U.; Pourtois, G.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 11
  • DOI: 10.1021/jp112068z

Reactive molecular dynamics study of Mo-based alloys under high-pressure, high-temperature conditions
journal, July 2012

  • Vasenkov, Alex; Newsome, David; Verners, Osvalds
  • Journal of Applied Physics, Vol. 112, Issue 1
  • DOI: 10.1063/1.4731793

Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts
journal, June 2008

  • Goddard, William A.; Chenoweth, Kimberly; Pudar, Sanja
  • Topics in Catalysis, Vol. 50, Issue 1-4
  • DOI: 10.1007/s11244-008-9096-x

Numerical Study of the Size-Dependent Melting Mechanisms of Nickel Nanoclusters
journal, January 2009

  • Neyts, Erik C.; Bogaerts, Annemie
  • The Journal of Physical Chemistry C, Vol. 113, Issue 7
  • DOI: 10.1021/jp8058992

Direct computation of parameters for accurate polarizable force fields
journal, November 2014

  • Verstraelen, Toon; Vandenbrande, Steven; Ayers, Paul W.
  • The Journal of Chemical Physics, Vol. 141, Issue 19
  • DOI: 10.1063/1.4901513

Development of a Reactive Force Field for Iron−Oxyhydroxide Systems
journal, June 2010

  • Aryanpour, Masoud; van Duin, Adri C. T.; Kubicki, James D.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 21
  • DOI: 10.1021/jp101332k

Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films
journal, November 1990


Reactive Molecular Dynamics Study on the First Steps of DNA Damage by Free Hydroxyl Radicals
journal, October 2011

  • Abolfath, Ramin M.; van Duin, A. C. T.; Brabec, Thomas
  • The Journal of Physical Chemistry A, Vol. 115, Issue 40
  • DOI: 10.1021/jp204894m

Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics−Force Biased Monte Carlo Simulations
journal, October 2010

  • Neyts, Erik C.; Shibuta, Yasushi; van Duin, Adri C. T.
  • ACS Nano, Vol. 4, Issue 11
  • DOI: 10.1021/nn102095y

Reactive Force Field Study of Li/C Systems for Electrical Energy Storage
journal, April 2015

  • Raju, Muralikrishna; Ganesh, P.; Kent, Paul R. C.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 5
  • DOI: 10.1021/ct501027v

Stillinger-Weber Type Potentials in Monte Carlo Simulation of Amorphous Silicon
journal, January 1992


Empirical Interatomic Potential for Carbon, with Applications to Amorphous Carbon
journal, December 1988


Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field
journal, April 2015

  • Akimov, Alexey V.; Prezhdo, Oleg V.
  • Chemical Reviews, Vol. 115, Issue 12
  • DOI: 10.1021/cr500524c

CHARMM: The biomolecular simulation program
journal, July 2009

  • Brooks, B. R.; Brooks, C. L.; Mackerell, A. D.
  • Journal of Computational Chemistry, Vol. 30, Issue 10
  • DOI: 10.1002/jcc.21287

Oxidation-assisted ductility of aluminium nanowires
journal, June 2014

  • Sen, Fatih G.; Alpas, Ahmet T.; van Duin, Adri C. T.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4959

New empirical approach for the structure and energy of covalent systems
journal, April 1988


Electronegativity-equalization method for the calculation of atomic charges in molecules
journal, July 1986

  • Mortier, Wilfried J.; Ghosh, Swapan K.; Shankar, S.
  • Journal of the American Chemical Society, Vol. 108, Issue 15
  • DOI: 10.1021/ja00275a013

Modified embedded-atom potentials for cubic materials and impurities
journal, August 1992


Array of surface-confined glow discharges in atmospheric pressure helium: Modes and dynamics
journal, May 2014

  • Li, D.; Liu, D. X.; Nie, Q. Y.
  • Applied Physics Letters, Vol. 104, Issue 20
  • DOI: 10.1063/1.4878505

Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion
journal, June 2014

  • Cheng, Tao; Jaramillo-Botero, Andrés; Goddard, William A.
  • Journal of the American Chemical Society, Vol. 136, Issue 26
  • DOI: 10.1021/ja5037258

Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites
journal, February 2012

  • Pitman, Michael C.; van Duin, Adri C. T.
  • Journal of the American Chemical Society, Vol. 134, Issue 6
  • DOI: 10.1021/ja208894m

Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations
journal, February 2010

  • Zybin, Sergey V.; Goddard, William A.; Xu, Peng
  • Applied Physics Letters, Vol. 96, Issue 8
  • DOI: 10.1063/1.3323103

Atomic origin of ultrafast resistance switching in nanoscale electrometallization cells
journal, March 2015

  • Onofrio, Nicolas; Guzman, David; Strachan, Alejandro
  • Nature Materials, Vol. 14, Issue 4
  • DOI: 10.1038/nmat4221

Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO 2 : Computational Investigations in the Gas Phase and in Solution
journal, February 2012

  • Monti, Susanna; van Duin, Adri C. T.; Kim, Sung-Yup
  • The Journal of Physical Chemistry C, Vol. 116, Issue 8
  • DOI: 10.1021/jp2121593

Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides
journal, January 2012

  • Verstraelen, Toon; Pauwels, Ewald; De Proft, Frank
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2
  • DOI: 10.1021/ct200512e

Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method
journal, April 2012


PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs
journal, September 2014


The ReaxFF Monte Carlo Reactive Dynamics Method for Predicting Atomistic Structures of Disordered Ceramics: Application to the Mo 3 VO x Catalyst
journal, September 2009

  • Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A.
  • Angewandte Chemie International Edition, Vol. 48, Issue 41
  • DOI: 10.1002/anie.200902574

Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential
journal, July 2014


Nanometre-scale electronics with III–V compound semiconductors
journal, November 2011


ReaxFF MgH Reactive Force Field for Magnesium Hydride Systems
journal, February 2005

  • Cheung, Sam; Deng, Wei-Qiao; van Duin, Adri C. T.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 5
  • DOI: 10.1021/jp0460184

Computational aspects of many-body potentials
journal, May 2012

  • Plimpton, Steven J.; Thompson, Aidan P.
  • MRS Bulletin, Vol. 37, Issue 5
  • DOI: 10.1557/mrs.2012.96

Global optimization of parameters in the reactive force field ReaxFF for SiOH
journal, July 2013

  • Larsson, Henrik R.; van Duin, Adri C. T.; Hartke, Bernd
  • Journal of Computational Chemistry, Vol. 34, Issue 25
  • DOI: 10.1002/jcc.23382

High-k/Ge MOSFETs for future nanoelectronics
journal, January 2008


Accelerated molecular dynamics with the bond-boost method
journal, September 2003

  • Miron, Radu A.; Fichthorn, Kristen A.
  • The Journal of Chemical Physics, Vol. 119, Issue 12
  • DOI: 10.1063/1.1603722

Hf-based high-k dielectrics for p-Ge MOS gate stacks
journal, May 2014

  • Fadida, Sivan; Palumbo, Felix; Nyns, Laura
  • Journal of Vacuum Science & Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phenomena, Vol. 32, Issue 3
  • DOI: 10.1116/1.4837295

ReaxFF SiO Reactive Force Field for Silicon and Silicon Oxide Systems
journal, May 2003

  • van Duin, Adri C. T.; Strachan, Alejandro; Stewman, Shannon
  • The Journal of Physical Chemistry A, Vol. 107, Issue 19
  • DOI: 10.1021/jp0276303

A reactive force field (ReaxFF) for zinc oxide
journal, March 2008


Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984


The Significance of Parameters in Charge Equilibration Models
journal, May 2011

  • Verstraelen, T.; Bultinck, P.; Van Speybroeck, V.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 6
  • DOI: 10.1021/ct200006e

A reactive potential for hydrocarbons with intermolecular interactions
journal, April 2000

  • Stuart, Steven J.; Tutein, Alan B.; Harrison, Judith A.
  • The Journal of Chemical Physics, Vol. 112, Issue 14
  • DOI: 10.1063/1.481208

ReaxFF:  A Reactive Force Field for Hydrocarbons
journal, October 2001

  • van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
  • The Journal of Physical Chemistry A, Vol. 105, Issue 41
  • DOI: 10.1021/jp004368u

Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations
journal, April 2013


Dynamic Transition in the Structure of an Energetic Crystal during Chemical Reactions at Shock Front Prior to Detonation
journal, October 2007


Comparison of methods to quantify interface trap densities at dielectric/III-V semiconductor interfaces
journal, December 2010

  • Engel-Herbert, Roman; Hwang, Yoontae; Stemmer, Susanne
  • Journal of Applied Physics, Vol. 108, Issue 12
  • DOI: 10.1063/1.3520431

Electrical response in chemical potential equalization schemes
journal, November 1999

  • Chelli, Riccardo; Procacci, Piero; Righini, Roberto
  • The Journal of Chemical Physics, Vol. 111, Issue 18
  • DOI: 10.1063/1.480198

A reactive molecular dynamics simulation of the silica-water interface
journal, May 2010

  • Fogarty, Joseph C.; Aktulga, Hasan Metin; Grama, Ananth Y.
  • The Journal of Chemical Physics, Vol. 132, Issue 17
  • DOI: 10.1063/1.3407433

A reactive force field for aqueous-calcium carbonate systems
journal, January 2011

  • Gale, Julian D.; Raiteri, Paolo; van Duin, Adri C. T.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 37
  • DOI: 10.1039/c1cp21034c

Lewis-inspired representation of dissociable water in clusters and Grotthuss chains
journal, June 2011


Molecular dynamics simulation of O2 sticking on Pt(111) using the ab initio based ReaxFF reactive force field
journal, August 2010

  • Valentini, Paolo; Schwartzentruber, Thomas E.; Cozmuta, Ioana
  • The Journal of Chemical Physics, Vol. 133, Issue 8
  • DOI: 10.1063/1.3469810

Comparative molecular dynamics study of fcc-Ni nanoplate stress corrosion in water
journal, March 2015


Surface Defects and Passivation of Ge and III–V Interfaces
journal, July 2009

  • Houssa, Michel; Chagarov, Evgueni; Kummel, Andrew
  • MRS Bulletin, Vol. 34, Issue 7
  • DOI: 10.1557/mrs2009.138

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
journal, April 2012


Atomic Layer Deposition of Dielectrics on Ge and III–V Materials for Ultrahigh Performance Transistors
journal, July 2009

  • Wallace, Robert M.; McIntyre, Paul C.; Kim, Jiyoung
  • MRS Bulletin, Vol. 34, Issue 7
  • DOI: 10.1557/mrs2009.137

Parameterization of a reactive force field using a Monte Carlo algorithm
journal, February 2013

  • Iype, E.; Hütter, M.; Jansen, A. P. J.
  • Journal of Computational Chemistry, Vol. 34, Issue 13
  • DOI: 10.1002/jcc.23246

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition
journal, January 2010

  • Mueller, Jonathan E.; van Duin, Adri C. T.; Goddard, William A.
  • The Journal of Physical Chemistry C, Vol. 114, Issue 12
  • DOI: 10.1021/jp9089003

Fullerenes generated from porous structures
journal, January 2014

  • Paupitz, Ricardo; Junkermeier, Chad E.; van Duin, Adri C. T.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 46
  • DOI: 10.1039/C4CP03529A

Molecular-Dynamics-Based Study of the Collisions of Hyperthermal Atomic Oxygen with Graphene Using the ReaxFF Reactive Force Field
journal, November 2011

  • Goverapet Srinivasan, Sriram; van Duin, Adri C. T.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 46
  • DOI: 10.1021/jp207179x

Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations
journal, August 2011


Second nearest-neighbor modified embedded-atom-method potential
journal, October 2000


Effect of Strong Acid Functional Groups on Electrode Rise Potential in Capacitive Mixing by Double Layer Expansion
journal, November 2014

  • Hatzell, Marta C.; Raju, Muralikrishna; Watson, Valerie J.
  • Environmental Science & Technology, Vol. 48, Issue 23
  • DOI: 10.1021/es5043782

Defect Healing and Enhanced Nucleation of Carbon Nanotubes by Low-Energy Ion Bombardment
journal, February 2013


MOPAC: A semiempirical molecular orbital program
journal, March 1990

  • Stewart, James J. P.
  • Journal of Computer-Aided Molecular Design, Vol. 4, Issue 1
  • DOI: 10.1007/BF00128336

Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field
journal, August 2009

  • Zhang, Luzheng; Duin, Adri C. T. van; Zybin, Sergey V.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 31
  • DOI: 10.1021/jp900194d

QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics
journal, April 2007


Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering
journal, July 2011

  • Russo, Michael F.; van Duin, Adri C. T.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 269, Issue 14
  • DOI: 10.1016/j.nimb.2010.12.053

Parameterizing Complex Reactive Force Fields Using Multiple Objective Evolutionary Strategies (MOES): Part 2: Transferability of ReaxFF Models to C–H–N–O Energetic Materials
journal, January 2015

  • Rice, Betsy M.; Larentzos, James P.; Byrd, Edward F. C.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 2
  • DOI: 10.1021/ct5007899

Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite
journal, January 2014

  • Joshi, Kaushik L.; Psofogiannakis, George; van Duin, Adri C. T.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 34
  • DOI: 10.1039/C4CP02612H

A ReaxFF Investigation of Hydride Formation in Palladium Nanoclusters via Monte Carlo and Molecular Dynamics Simulations
journal, February 2014

  • Senftle, Thomas P.; Janik, Michael J.; van Duin, Adri C. T.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 9
  • DOI: 10.1021/jp411015a

Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX
journal, August 2003


Adhesion and nonwetting-wetting transition in the Al / α Al 2 O 3 interface
journal, January 2004


ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces
journal, May 2013

  • Raju, Muralikrishna; Kim, Sung-Yup; van Duin, Adri C. T.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 20
  • DOI: 10.1021/jp402139h

The Amber biomolecular simulation programs
journal, January 2005

  • Case, David A.; Cheatham, Thomas E.; Darden, Tom
  • Journal of Computational Chemistry, Vol. 26, Issue 16
  • DOI: 10.1002/jcc.20290

Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics
journal, May 2011

  • Han, Si-ping; van Duin, Adri C. T.; Goddard, William A.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 20
  • DOI: 10.1021/jp1104054

Molecular Dynamics Investigation of the Effects of Tip–Substrate Interactions during Nanoindentation
journal, June 2015

  • Tavazza, F.; Senftle, T. P.; Zou, C.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 24
  • DOI: 10.1021/acs.jpcc.5b01275

Illuminating surface atoms in nanoclusters by differential X-ray absorption spectroscopy
journal, January 2014

  • Spanjers, Charles S.; Senftle, Thomas P.; van Duin, Adri C. T.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 48
  • DOI: 10.1039/C4CP02146K

Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion
journal, February 2011

  • Agrawalla, Satyam; van Duin, Adri C. T.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 6
  • DOI: 10.1021/jp108325e

Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride
journal, March 2010

  • Rahaman, Obaidur; van Duin, Adri C. T.; Bryantsev, Vyacheslav S.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 10
  • DOI: 10.1021/jp9090415

Empirical chemical pseudopotential theory of molecular and metallic bonding
journal, May 1985


ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
journal, February 2008

  • Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 5
  • DOI: 10.1021/jp709896w

Atomic imaging of nucleation of trimethylaluminum on clean and H 2 O functionalized Ge(100) surfaces
journal, August 2011

  • Lee, Joon Sung; Kaufman-Osborn, Tobin; Melitz, Wilhelm
  • The Journal of Chemical Physics, Vol. 135, Issue 5
  • DOI: 10.1063/1.3621672

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals
journal, October 2007


Dynamics of the Dissociation of Hydrogen on Stepped Platinum Surfaces Using the ReaxFF Reactive Force Field
journal, March 2006

  • Ludwig, Jeffery; Vlachos, Dionisios G.; van Duin, Adri C. T.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 9
  • DOI: 10.1021/jp0561064

Simulating Multifunctional Structures
journal, September 2009


Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field
journal, December 2010

  • Kamat, Amar M.; van Duin, Adri C. T.; Yakovlev, Alexei
  • The Journal of Physical Chemistry A, Vol. 114, Issue 48
  • DOI: 10.1021/jp1080302

Tunable nanomechanics of protein disulfide bonds in redox microenvironments
journal, January 2012

  • Keten, Sinan; Chou, Chia-Ching; van Duin, Adri C. T.
  • Journal of the Mechanical Behavior of Biomedical Materials, Vol. 5, Issue 1
  • DOI: 10.1016/j.jmbbm.2011.08.017

Combinatorial molecular optimization of cement hydrates
journal, September 2014

  • Abdolhosseini Qomi, M. J.; Krakowiak, K. J.; Bauchy, M.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5960

Ultrafast Chemistry under Nonequilibrium Conditions and the Shock to Deflagration Transition at the Nanoscale
journal, September 2015

  • Wood, Mitchell A.; Cherukara, Mathew J.; Kober, Edward M.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 38
  • DOI: 10.1021/acs.jpcc.5b05362

Development of a ReaxFF potential for Pd/O and application to palladium oxide formation
journal, July 2013

  • Senftle, Thomas P.; Meyer, Randall J.; Janik, Michael J.
  • The Journal of Chemical Physics, Vol. 139, Issue 4
  • DOI: 10.1063/1.4815820

Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques
journal, January 2012

  • Aktulga, Hasan Metin; Pandit, Sagar A.; van Duin, Adri C. T.
  • SIAM Journal on Scientific Computing, Vol. 34, Issue 1
  • DOI: 10.1137/100808599

Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics
journal, April 2013


Second-Harmonic-Generation Microscopy Using Excitation Beam with Controlled Polarization Pattern to Determine Three-Dimensional Molecular Orientation
journal, August 2005

  • Yoshiki, Keisuke; Hashimoto, Mamoru; Araki, Tsutomu
  • Japanese Journal of Applied Physics, Vol. 44, Issue No. 34
  • DOI: 10.1143/JJAP.44.L1066

Influence of Hydroxyls on Pd Atom Mobility and Clustering on Rutile TiO 2 (011)-2 × 1
journal, May 2014

  • Addou, Rafik; Senftle, Thomas P.; O’Connor, Nolan
  • ACS Nano, Vol. 8, Issue 6
  • DOI: 10.1021/nn501817w

Reactive Potentials for Advanced Atomistic Simulations
journal, July 2013


Coupled Thermal and Electromagnetic Induced Decomposition in the Molecular Explosive αHMX; A Reactive Molecular Dynamics Study
journal, January 2014

  • Wood, Mitchell A.; van Duin, Adri C. T.; Strachan, Alejandro
  • The Journal of Physical Chemistry A, Vol. 118, Issue 5
  • DOI: 10.1021/jp406248m

Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111)
journal, September 2008


Studies of the temporary anion states of unsaturated hydrocarbons by electron transmission spectroscopy
journal, September 1978

  • Jordan, Kenneth D.; Burrow, Paul D.
  • Accounts of Chemical Research, Vol. 11, Issue 9
  • DOI: 10.1021/ar50129a004

Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems
journal, June 2013

  • Kim, Sung-Yup; Kumar, Nitin; Persson, Petter
  • Langmuir, Vol. 29, Issue 25
  • DOI: 10.1021/la4006983

Aqueous proton transfer across single-layer graphene
journal, March 2015

  • Achtyl, Jennifer L.; Unocic, Raymond R.; Xu, Lijun
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7539

Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate
journal, October 2009

  • Budzien, Joanne; Thompson, Aidan P.; Zybin, Sergey V.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 40
  • DOI: 10.1021/jp9016695

Tribochemistry of Phosphoric Acid Sheared between Quartz Surfaces: A Reactive Molecular Dynamics Study
journal, November 2013

  • Yue, Da-Chuan; Ma, Tian-Bao; Hu, Yuan-Zhong
  • The Journal of Physical Chemistry C, Vol. 117, Issue 48
  • DOI: 10.1021/jp406360u

Development of a Transferable Reactive Force Field for Cobalt
journal, May 2010

  • LaBrosse, Matthew R.; Johnson, J. Karl; van Duin, Adri C. T.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 18
  • DOI: 10.1021/jp911867r

Molecular dynamic simulation of aluminum–water reactions using the ReaxFF reactive force field
journal, May 2011


New many-body potential for the bond order
journal, November 1989


ReaxFF- l g: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials
journal, October 2011

  • Liu, Lianchi; Liu, Yi; Zybin, Sergey V.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 40
  • DOI: 10.1021/jp201599t

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
journal, July 2013

  • Bochevarov, Art D.; Harder, Edward; Hughes, Thomas F.
  • International Journal of Quantum Chemistry, Vol. 113, Issue 18
  • DOI: 10.1002/qua.24481

Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls
journal, September 2012


Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field
journal, January 2013

  • Monti, Susanna; Corozzi, Alessandro; Fristrup, Peter
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 36
  • DOI: 10.1039/c3cp51931g

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
journal, May 1995


Germanium oxynitride gate dielectrics formed by plasma nitridation of ultrathin thermal oxides on Ge(100)
journal, July 2009

  • Kutsuki, Katsuhiro; Okamoto, Gaku; Hosoi, Takuji
  • Applied Physics Letters, Vol. 95, Issue 2
  • DOI: 10.1063/1.3171938

Implementing TiO2 as gate dielectric for Ge-channel complementary metal-oxide-semiconductor devices by using HfO2/GeO2 interlayer
journal, September 2010

  • Xie, Qi; Deduytsche, Davy; Schaekers, Marc
  • Applied Physics Letters, Vol. 97, Issue 11
  • DOI: 10.1063/1.3490710

ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion
journal, April 2010

  • Weismiller, Michael R.; van Duin, Adri C. T.; Lee, Jongguen
  • The Journal of Physical Chemistry A, Vol. 114, Issue 17
  • DOI: 10.1021/jp100136c

Ultrathin ALD-Al 2 O 3 layers for Ge(001) gate stacks: Local composition evolution and dielectric properties
journal, November 2011

  • Swaminathan, Shankar; Sun, Yun; Pianetta, Piero
  • Journal of Applied Physics, Vol. 110, Issue 9
  • DOI: 10.1063/1.3647761

Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations
journal, April 2008


Efficient global optimization of reactive force-field parameters
journal, June 2015

  • Dittner, Mark; Müller, Julian; Aktulga, Hasan Metin
  • Journal of Computational Chemistry, Vol. 36, Issue 20
  • DOI: 10.1002/jcc.23966

The dynamics of highly excited electronic systems: Applications of the electron force field
journal, December 2009

  • Su, Julius T.; Goddard, William A.
  • The Journal of Chemical Physics, Vol. 131, Issue 24
  • DOI: 10.1063/1.3272671

Atomic Layer Deposition: An Overview
journal, January 2010

  • George, Steven M.
  • Chemical Reviews, Vol. 110, Issue 1, p. 111-131
  • DOI: 10.1021/cr900056b

Mechanisms of Oriented Attachment of TiO 2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics
journal, March 2014

  • Raju, Muralikrishna; van Duin, Adri C. T.; Fichthorn, Kristen A.
  • Nano Letters, Vol. 14, Issue 4
  • DOI: 10.1021/nl404533k

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene
journal, January 2015

  • Srinivasan, Sriram Goverapet; van Duin, Adri C. T.; Ganesh, P.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 4
  • DOI: 10.1021/jp510274e

Second-generation charge-optimized many-body potential for Si / SiO 2 and amorphous silica
journal, December 2010


Origin and control of superlinear polarizability scaling in chemical potential equalization methods
journal, April 2008

  • Lee Warren, G.; Davis, Joseph E.; Patel, Sandeep
  • The Journal of Chemical Physics, Vol. 128, Issue 14
  • DOI: 10.1063/1.2872603

Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field
journal, March 2012


<italic>In Situ</italic> Process Control of Trilayer Gate-Stacks on p-Germanium With 0.85-nm EOT
journal, September 2015


ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials
journal, January 2015

  • Islam, Md Mahbubul; Ostadhossein, Alireza; Borodin, Oleg
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 5
  • DOI: 10.1039/C4CP04532G

Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties
journal, January 2012

  • Manzano, Hegoi; Moeini, Sina; Marinelli, Francis
  • Journal of the American Chemical Society, Vol. 134, Issue 4
  • DOI: 10.1021/ja209152n

Atomic and Molecular Electron Affinities:  Photoelectron Experiments and Theoretical Computations
journal, January 2002

  • Rienstra-Kiracofe, Jonathan C.; Tschumper, Gregory S.; Schaefer, Henry F.
  • Chemical Reviews, Vol. 102, Issue 1
  • DOI: 10.1021/cr990044u

Thermal decomposition of RDX from reactive molecular dynamics
journal, February 2005

  • Strachan, Alejandro; Kober, Edward M.; van Duin, Adri C. T.
  • The Journal of Chemical Physics, Vol. 122, Issue 5
  • DOI: 10.1063/1.1831277

Parallel replica method for dynamics of infrequent events
journal, June 1998


General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide
journal, March 2014

  • Jaramillo-Botero, Andres; Naserifar, Saber; Goddard, William A.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 4
  • DOI: 10.1021/ct5001044

Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field
journal, March 2006


Water adsorption on stepped ZnO surfaces from MD simulation
journal, May 2010


Insights in the Plasma-Assisted Growth of Carbon Nanotubes through Atomic Scale Simulations: Effect of Electric Field
journal, December 2011

  • Neyts, Erik C.; van Duin, Adri C. T.; Bogaerts, Annemie
  • Journal of the American Chemical Society, Vol. 134, Issue 2
  • DOI: 10.1021/ja2096317

Molecular Dynamics Study on the Influence of Additives on the High-Temperature Structural and Acidic Properties of ZSM-5 Zeolite
journal, March 2013

  • Joshi, Kaushik L.; van Duin, Adri C. T.
  • Energy & Fuels, Vol. 27, Issue 8
  • DOI: 10.1021/ef3020124

Chemical states and electronic structure of a HfO2∕Ge(001) interface
journal, July 2005

  • Seo, Kang-Ill; McIntyre, Paul C.; Sun, Shiyu
  • Applied Physics Letters, Vol. 87, Issue 4
  • DOI: 10.1063/1.2006211

Structural evolution during the reduction of chemically derived graphene oxide
journal, June 2010

  • Bagri, Akbar; Mattevi, Cecilia; Acik, Muge
  • Nature Chemistry, Vol. 2, Issue 7, p. 581-587
  • DOI: 10.1038/nchem.686

A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions
journal, February 2007


    Works referencing / citing this record:

    Structural evolution of titanium dioxide during reduction in high-pressure hydrogen
    journal, July 2018


    Hydrogen bond analysis of confined water in mesoporous silica using the reactive force field
    journal, July 2019


    Modeling Diffusion in Functional Materials: From Density Functional Theory to Artificial Intelligence
    journal, July 2019

    • Elbaz, Yuval; Furman, David; Caspary Toroker, Maytal
    • Advanced Functional Materials
    • DOI: 10.1002/adfm.201900778

    Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations
    journal, June 2019

    • Dholabhai, Pratik P.; Uberuaga, Blas P.
    • Advanced Theory and Simulations, Vol. 2, Issue 9
    • DOI: 10.1002/adts.201900078

    ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures
    journal, April 2018

    • Sengul, Mert Y.; Randall, Clive A.; van Duin, Adri C. T.
    • The Journal of Chemical Physics, Vol. 148, Issue 16
    • DOI: 10.1063/1.5025932

    Reactive force field simulations of silicon clusters
    journal, January 2019