Included force fields
*********************

**Disclaimer**: These force fields have been trained for specific
systems, details of which are provided in the accompanying manuscripts
(and briefly summarized below). Using the forcefields for systems
outside the scope of the training data may produce unrealistic
results.

Note:

  Try out AMS-ReaxFF with a free trial and explore the ReaxFF
  Tutorials. When you build your system, the GUI only displays ReaxFF
  force fields including bonded parameters for your combination of
  elements. You can create new ReaxFF force fields or reparametrize
  existing ones with ParAMS.

The force field files used by the SCM version of ReaxFF are compatible
with those used by the original ReaxFF code. Force fields obtained
from external sources are useable as long as they use the standard
ReaxFF format. (You can select them in AMSinput using the "Other..."
option).

There are currently two major ReaxFF branches of parameter sets that
are intra-transferable with one another: (1) the combustion branch and
(2) the aqueous (water) branch. The major difference between these two
branches is in the O/H parameters, where the combustion branch focuses
on accurately describing water as a gas-phase molecule, and the water
branch is targeted at aqueous chemistry.

AB.ff: (H/O/N/B) Ammonia Borane
   M.R. Weismiller, A.C.T. van Duin, J. Lee, and R.A. Yetter, *ReaxFF
   Reactive Force Field Development and Applications for Molecular
   Dynamics Simulations of Ammonia Borane Dehydrogenation and
   Combustion*, J. Phys. Chem. A, 2010, 114, 5485-5492

   * QM data were generated describing the single and (if relevant)
     double and triple bond dissociation for all B/N/O/H combinations.
     These data were used to derive initial ReaxFF bond parameters,
     and all calculations were performed using DFT with the B3LYP
     functional and the Pople 6-311G** basis set.

   * The training set was then extended with QM data describing
     angular distortions in a set of small AB-related (AB = H3N-BH3)
     molecules. These data were used to derive the initial ReaxFF
     angular parameters.

   * The training set was extended with reaction barriers for key
     reaction steps such as H2 release from AB, dimerization of H2B-
     NH2 and reaction energies associated with H2 release from AB and
     with AB oxidation.

   * Branch: combustion.

AuCSOH.ff: (Au/C/S/O/H)
   J.A. Keith, D. Fantauzzi, T. Jacob, and A.C.T. van Duin, *Reactive
   forcefield for simulating gold surfaces and nanoparticles*,
   Physical Review B, 2010, 81, 235404-1/235404-8

   * The original Au-Au parameters were extended by three
     publications:

     * Au/O: K. Joshi, A.C.T. van Duin, and T. Jacob, *Development of
       a ReaxFF description of gold oxides and initial application to
       cold welding of partially oxidized gold surfaces*, J. Mat.
       Chem. 2010, 20, 10431-10437

     * Au/C/S/H: T.T. Jarvi, A.C.T. van Duin, K. Nordlund, and W.A.
       Goddard III, *Development of interatomic ReaxFF potentials for
       Au-S-C-H systems*, J. Phys. Chem. C, 2011, 115, 10315-10322

     * C/O/H/S: O. Rahaman, A.C.T. van Duin, W.A. Goddard III, and
       D.J. Doren, *Development of a ReaxFF reactive force field for
       glycine and application to solvent effect and tautomerization*,
       J. Phys. Chem. B, 2011, 115, 249-261

   * The forcefield does not include Au/N parameters

   * Branch: water.

CHO.ff: (C/H/O) Hydrocarbon oxidation
   K. Chenoweth, A.C.T. van Duin, and W. A. Goddard III, *ReaxFF
   Reactive Force Field for Molecular Dynamics Simulations of
   Hydrocarbon Oxidation*, J. Phys. Chem. A, 2008, 112, 1040-1053

   * To obtain the H/C/O compound data required to extend the
     hydrocarbon-training set, DFT calculations were performed on the
     following systems: (a) dissociation energies for various bonds
     containing carbon, oxygen, and hydrogen. The ground state
     structure was obtained through full geometry optimization.
     Dissociation curves were calculated by constraining only the bond
     length of interest and re-optimization of the remaining internal
     coordinates. Optimization was also performed for the various
     angles and torsions associated with C/H/O interactions.

   * Branch: combustion.

HCONSB.ff: (H/C/O/N/S/B)
   M.R. Weismiller, A.C.T. van Duin, J. Lee, and R.A. Yetter, *ReaxFF
   Reactive Force Field Development and Applications for Molecular
   Dynamics Simulations of Ammonia Borane Dehydrogenation and
   Combustion*, J. Phys. Chem. A, 2010, 114, 5485-5492

   * The parameters in this forcefield were extended/improved by two
     other publications:

     * 1. 13. Kamat, A.C.T. van Duin, and A. Yakovlev, *Molecular
              Dynamics Simulations of Laser-Induced Incandescence of
              Soot Using an Extended ReaxFF Reactive Force Field*, J.
              Phys. Chem. A, 2010, 114, 12561-1257

     * 6. Castro-Marcano, A.M. Kamat, M.F. Russo, A.C.T. van Duin, and
          J.P. Mathews, *Combustion of an Illinois No. 6 Coal Char
          Simulated Using an Atomistic Char Representation and the
          ReaxFF Reactive Force Field*, Combustion and Flame, 2012,
          159, 23273-1285

   * The C/H/O parameters are the same as in the CHO.ff forcefield,
     with added S/C, S/H and S/O descriptions from Castro-Marcano et
     al.

   * The Boron and Nitrogen parameters are based on (but not identical
     to) the parameters used by Weismiller et al.

   * Branch: combustion.

CuCl-H2O.ff: (Cu/Cl/H/O)
   O. Rahaman, A.C.T. van Duin, V.S. Bryantsev, J.E. Mueller, S.D.
   Solares, W.A. Goddard III, and D.J. Doren, *Development of a ReaxFF
   Reactive Force Field for Aqueous Chloride and Copper Chloride*, J.
   Phys. Chem. A, 2010, 114, 3556-3568

   * This forcefield is an extension of: A.C.T. van Duin, V.S.
     Bryantsev, M.S. Diallo, W.A. Goddard, O. Rahaman, D.J. Doren, D.
     Raymand, and K. Hermansson, *Development and validation of a
     ReaxFF reactive force field for Cu cation/water interactions and
     copper metal/metal oxide/metal hydroxide condensed phases*,
     Journal of Physical Chemistry A, 2010, 114, 9507-9514

   * Branch: water.

FeOCHCl.ff: (Fe/O/C/H/Cl)
   M. Aryanpour, A.C.T. van Duin, and J.D. Kubicki, *Development of a
   Reactive Force Field for Iron-Oxyhydroxide Systems*, J. Phys. Chem.
   A, 2010, 114, 6298-6307

   * The Cl parameters where published by: O. Rahaman, A.C.T. van
     Duin, V.S. Bryantsev, J.E. Mueller, S.D. Solares, W.A. Goddard
     III, and D.J. Doren, *Development of a ReaxFF Reactive Force
     Field for Aqueous Chloride and Copper Chloride*, J. Phys. Chem.
     A, 2010, 114, 3556-3568

   * The initial force field parameters for the Fe-Fe parameters were
     taken from an earlier force field development project on bulk-
     iron metal, based on DFT-calculations on antiferromagnetic BCC
     and FCC. The ReaxFF parameters have not been published yet,
     however the DFT data can be found in ref. 31 of the above
     mentioned manuscript. The O/H parameters were taken from the
     ReaxFF bulk water description. The Fe/Fe and O/H parameters were
     kept fixed to these initial values, whereas the Fe/O parameters
     were reoptimized against the quantum mechanical results presented
     in the above mentioned manuscript.

   * Detailed information on the force field parameters is given in
     the supporting information of the above mentioned manuscript.

   * Branch: water.

FeOCHCl-ox.ff: (Fe/O/C/H/Cl)
   M. Aryanpour, A.C.T. van Duin, and J.D. Kubicki, *Development of a
   Reactive Force Field for Iron-Oxyhydroxide Systems*, J. Phys. Chem.
   A, 2010, 114, 6298-6307

   * Compared to FeOCHCl.ff, Fe/O/H parameters have been
     reparametrized using iron oxide bulk data.

   * Detailed information on the force field parameters is given in
     the supporting information of the corresponding manuscript.

   * Branch: water.

HE.ff: (C/H/O/N) RDX/High Energy
   L.Z. Zhang, A.C.T. van Duin, S.V. Zybin, and W.A. Goddard III,
   *Thermal Decomposition of Hydrazines from Reactive Dynamics Using
   the ReaxFF Reactive Force Field*, J. Phys. Chem. B, 2009, 113,
   10770-10778

   * Part of this forcefield is also published in: L.Z. Zhang, S.V.
     Zybin, A.C.T. van Duin, S. Dasgupta, W.A. Goddard III, and E.M.
     Kober, *Carbon Cluster Formation during Thermal Decomposition of
     Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and
     1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF
     Reactive Molecular Dynamics Simulations*, J. Phys. Chem. A, 2009,
     113, 10619-10640

   * The parameters of the nitramine ReaxFF are based on a large
     number of ab initio QM calculations. Over 40 reactions and over
     1600 equilibrated molecules have been used; they are designed to
     characterize the atomic interactions under various environments
     likely and unlikely high energy each atom can encounter. The
     training set contains bond breaking and compression curves for
     all possible bonds, angle and torsion bending data for all
     possible cases, as well as crystal data.

   * Please see the supplemental material from Phys. Rev. Lett. 2003,
     91, 098301 for a detailed description of the parametrization of
     this force field.

   * Branch: combustion.

HE2.ff: (C/H/O/N/S/Si) RDX/High Energy
   L.Z. Zhang, S.V. Zybin, A.C.T. van Duin, S. Dasgupta, W.A. Goddard
   III, and E.M. Kober, *Carbon Cluster Formation during Thermal
   Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine
   and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from
   ReaxFF Reactive Molecular Dynamics Simulations*, J. Phys. Chem. A,
   2009, 113, 10619-10640

   * Similar to HE.ff with additional parameters fitted for the TATB
     explosive

   * Branch: combustion.

NaH.ff: (Na/H)
   J.G.O. Ojwang, R. Van Santen, G.J. Kramer, A.C.T van Duin, and W.A
   Goddard III, *Modeling the sorption dynamics of NaH using a
   reactive force field*, J. Chem. Phys. 2008, 128, 164714

   * This forcefield originally had a typo, defining the H-Na-Na angle
     twice. The same typo is in table 4 of the publication, but the
     text clearly mentions that the second line should define Na-H-Na
     instead.

   * Branch: combustion.

NiCH.ff: (Ni/C/H)
   J.E. Mueller, A.C.T. van Duin, and W.A. Goddard III, *Development
   and Validation of ReaxFF Reactive Force Field for Hydrocarbon
   Chemistry Catalyzed by Nickel*, J. Phys. Chem. C, 2010, 114,
   4939-4949

   * Branch: combustion.

SiOH.ff: (Si/O/H)
   J.C. Fogarty, H.M. Aktulga, A.Y. Grama, A.C.T. van Duin, and S.A.
   Pandit, *A reactive molecular dynamics simulation of the silica-
   water interface*, J. Chem. Phys. 2010, 132, 174704

   * This force field was trained to model the interaction of water at
     the SiO2 surface, with specific emphasis on proton-transfer
     reactions. Updated parameters were fitted for all Si/O/H bond,
     angle, and torsion interactions as well, in addition to the
     dissociation of a water molecule from a single Si(OH)4 molecule
     and reaction energies for the polymerization of Si(OH)4

   * Branch: water.

SiC.ff: (Si/C/O/H/N/S)
   D. Newsome, D. Sengupta, H. Foroutan, M.F. Russo, and A.C.T. van
   Duin, *Oxidation of Silicon Carbide by O2 and H2O: A ReaxFF
   Reactive Molecular Dynamics Study, Part I*, J. Phys. Chem. C, 2012,
   116, 16111-16121

   * The included forcefield is based on the original Newsome
     publication, with slightly improved parameters contributed by
     A.C.T. van Duin.

   * Branch: combustion.

VOCH.ff: (V/O/C/H)
   K. Chenoweth, A.C.T. van Duin, P. Persson, M.J. Cheng, J. Oxgaard,
   and W.A. Goddard III, *Development and Application of a ReaxFF
   Reactive Force Field for Oxidative Dehydrogenation on Vanadium
   Oxide Catalysts*, J. Phys. Chem. C, 2008, 112, 14645-14654

   * The ReaxFF force field parameters have been fit to a large
     quantum mechanics (QM) training set containing over 700
     structures and energetics related to bond dissociations, angle
     and dihedral distortions, and reactions between hydrocarbons and
     vanadium oxide clusters. In addition, the training set contains
     charge distributions for small vanadium oxide clusters and the
     stabilities of condensed-phase systems including V2O5, VO2, and
     V2O3 in addition to metallic V (V0).

   * Branch: combustion.

ZnOH.ff: (Zn/O/H)
   D. Raymand, A.C.T. van Duin, M. Baudin, and K. Hermannson, *A
   reactive force field (ReaxFF) for zinc oxide*, Surf. Sci. 2008,
   602, 1020-1031

   * Updated version published by: D. Raymand, A.C.T. van Duin, D.
     Spangberg, W.A. Goddard III, and K. Hermansson, *Water adsorption
     on stepped ZnO surfaces from MD simulation*, Surf. Sci. 2010,
     604, 741-752

   * Based on QM calculations for Zn(s), ZnO(s), and Zn hydroxide
     clusters [Zn(OH)2 and O(ZnOH)2], ReaxFF parameters were generated
     for Zn-O and Zn-Zn bond energies and for Zn-O-Zn, O-Zn-O, O-Zn-Zn
     and Zn-O-H valence angle energies.

   * QM calculations were performed for the four crystal polymorphs of
     the Wurtzite, zincblende, rocksalt and Caesium chloride
     structures (the structures are also referred to as h-ZnS, c-ZnS,
     NaCl and CsCl, respectively).

   * Branch: water.

Al-H2O.ff: (Al/H/O)
   M. Russo, R. Li, M. Mench, and A.C.T. van Duin, *Molecular Dynamic
   Simulation of Aluminum-Water Reactions Using the ReaxFF Reactive
   Force Field*, Int. J. Hydrog. Energy, 2011, 36, 5828-5835

   * Branch: water.

CaSiAlO.ff: (C/H/O/Fe/Cl/Si/Al/Ca)
   M.C. Pitman and A.C.T. van Duin, *Dynamics of Confined Reactive
   Water in Smectite Clay-Zeolite Composites*, J. Am. Chem. Soc. 2012,
   134, 3042-3053

   * Branch: water.

dispersion/CHONSSi-lg.ff: (C/H/O/N/S/Si)
   L. Liu, Y. Liu, S.V. Zybin, H. Sun, and W.A. Goddard III, *ReaxFF-
   lg: Correction of the ReaxFF Reactive Force Field for London
   Dispersion, with Applications to the Equations of State for
   Energetic Materials*, J. Phys. Chem. A, 2011, 115, 11016-11022

   * This forcefield adds London dispersion correction terms to
     ReaxFF, and is optimized for the energetic materials RDX, PETN,
     TATB, and NM plus graphite, polyethylene, solid carbon dioxide,
     and solid N2, using the low temperature crystal structures to
     determine the lg correction parameters.

   * Branch: combustion.

CHOFeAlNiCuS.ff: (C/H/O/Fe/Al/Ni/Cu/S)
   O. Rahaman, A.C.T. van Duin, W.A. Goddard III, and D.J. Doren,
   *Development of a ReaxFF reactive force field for glycine and
   application to solvent effect and tautomerization*, J. Phys. Chem.
   B, 2011, 115, 249-261

   * The Cu/Fe/Al/Ni parameters are from: Y.K. Shin, H. Kwak, C. Zou,
     A.V. Vasenkov, and A.C.T. van Duin, *Development and Validation
     of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular
     Dynamics Study of Elastic Constants, Diffusion, and Segregation*,
     J. Phys. Chem. A, 2012, 116, 12163-12174

   * Not all crossterms between the two forcefield files are defined,
     which might cause problems if the system has (for example) C-Cu
     interactions.

   * Branch: water.

AuSCH_2011.ff: (Au/S/C/H)
   T.T. Jarvi, A.C.T. van Duin, K. Nordlund, and W.A. Goddard III,
   *Development of Interatomic ReaxFF Potentials for Au-S-C-H
   Systems*, J. Phys. Chem. A, 2011, 115, 10315-10322

   * Branch: combustion.

AuSCH_2013.ff: (Au/S/C/H)
   G.T. Bae and C.M. Aikens, *Improved ReaxFF Force Field Parameters
   for Au-S-C-H Systems*, J. Phys. Chem. A, 2013, 117, 10438-10446

   * Based upon: T.T. Jarvi, A.C.T. van Duin, K. Nordlund, and W.A.
     Goddard III, *Development of interatomic ReaxFF potentials for
     Au-S-C-H systems*, J. Phys. Chem. C, 2011, 115, 10315-10322

   * Yields improvements for bond bending potential energy surfaces

   * Aims to agree with DFT geometries of small clusters and gold-
     thiolate nanoparticles

   * Branch: combustion.

PDMSDecomp.ff: (C/H/O/Si)
   K. Chenoweth, S. Cheung, A.C.T. van Duin, W.A. Goddard III, and
   E.M. Kober, *Simulations on the Thermal Decomposition of a
   Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force
   Field*, J. Am. Chem. Soc., 2005, 127, 7192-7202

   * Specialized forcefield, designed to "investigate the failure of
     the poly(dimethylsiloxane) polymer (PDMS) at high temperatures
     and pressures and in the presence of various additives"

   * Line from the torsion block was referring to non-existent atoms
     from the atomic block and thus was removed.

   * Branch: combustion.

TiOCHNCl.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F)
   S.Y. Kim, A.C.T. van Duin, and J.D. Kubicki, *Molecular dynamics
   simulations of the interactions between TiO2 nanoparticles and
   water with Na+ and Cl-, methanol, and formic acid using a reactive
   force field*, J. Mat. Research, 2013, 28, 513-520

   * Used for simulating TiO2 (both rutile and anatase) nanoparticles
     with water, methanol, and formic acid

   * The force field was validated by comparing water dissociative
     adsorption percentage and bond length between Na-O with density
     functional theory (DFT) and experimental results

   * Branch: water.

PtCH.ff: (C/H/Pt)
   C.F. Sanz-Navarro, P. Astrand, De Chen, M. Ronning, A.C.T. van
   Duin, T. Jacob, and W.A. Goddard III, *Molecular Dynamics
   Simulations of the Interactions between Platinum Clusters and
   Carbon Platelets*, J. Phys. Chem. A, 2008, 112, 1392-1402

   * Branch: combustion.

BaYZrCHO.ff: (C/H/O/Ba/Zr/Y)
   A.C.T. van Duin, B.V. Merinov, S.S. Jang, and W.A. Goddard III,
   *ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with
   Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia*,
   J. Phys. Chem. A, 2008, 112, 3133-3140

   * Branch: combustion.

CHONSSiPtZrNiCuCo.ff: (C/H/O/N/S/Si/Pt/Zr/Ni/Cu/Co)
   K.D. Nielson, A.C.T. van Duin, J. Oxgaard, W.Q. Deng, and W.A.
   Goddard III, *Development of the ReaxFF Reactive Force Field for
   Describing Transition Metal Catalyzed Reactions, with Application
   to the Initial Stages of the Catalytic Formation of Carbon
   Nanotubes*, J. Phys. Chem. A, 2005, 109, 493-499

   * Branch: combustion.

Glycine.ff: (C/H/O/N)
   O. Rahaman, A.C.T. van Duin, W.A. Goddard III, and D.J. Doren,
   *Development of a ReaxFF Reactive Force Field for Glycine and
   Application to Solvent Effect and Tautomerization*, J. Phys. Chem.
   B, 2011, 115, 249-261

   * Line from the valence angle block was referring to non-existent
     atoms from the atomic block and thus was removed.

   * Branch: water.

SiONH.ff: (C/H/O/N/Si/S)
   A.D. Kulkarni, D.G. Truhlar, S.G. Srinivasan, A.C.T. van Duin, P.
   Norman, and T.E. Schwartzentruber, *Oxygen Interactions with Silica
   Surfaces: Coupled Cluster and Density Functional Investigation and
   the Development of a New ReaxFF Potential*, J. Phys. Chem. C, 2013,
   117, 258-269

   * Aimed at oxygen interactions with realistic silica surfaces

   * Lines from the valence angle block were referring to non-existent
     atoms from the atomic block and were therefore removed.

   * Branch: combustion.

CHOFe.ff: (C/H/O/Fe/Cl/Si/Al)
   Chenyu Zou and A.C.T. Van Duin, *Investigation of Complex Iron
   Surface Catalytic Chemistry Using the ReaxFF Reactive Force Field
   Method*, JOM, 2012, 64, 1426-1437

   * Only the parameters for Fe (and crossterms) differ from the
     CHOAlSi.ff forcefield

   * Branch: water.

CHOAlSi.ff: (C/H/O/Fe/Cl/Si/Al)
   F. Castro-Marcanoa and A.C.T. van Duin, *Comparison of thermal and
   catalytic cracking of 1-heptene from ReaxFF reactive molecular
   dynamics simulations*, Combustion and Flame, 2013, 160, 766-775

   * Only the parameters for Fe (and crossterms) differ from the
     CHOFe.ff forcefield

   * Branch: water.

CHOLi.ff: (C/H/O/N/S/Mg/P/Na/Li)
   D. Bedrov, G.D. Smith, and A.C.T. van Duin *Reactions of Singly-
   Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A
   Molecular Dynamics Simulation Study Using the ReaxFF*, J. Phys.
   Chem. A, 2012, 116, 2978-2985

   * Specifically generated for simulating Lithium battery
     electrolytes

   * Must be used in combination with the MOLCHARGE keyword to set a
     charge restraint on Li and CO3!

   * Branch: water.

SiOAlLi.ff: (H/O/Si/Al/Li)
   B. Narayanan, A.C.T. van Duin, B.B. Kappes, I.E. Reimanis and C.V.
   Ciobanu, *A reactive force field for lithium-aluminum silicates
   with applications to eucryptite phases*, Model. Simul. Mater. Sci.
   Eng. 2012, 20, 015002

   * Branch: water.

PdO.ff: (Pd/O)
   T.P. Senftle, R.J. Meyer, M.J. Janik, and A.C.T. van Duin,
   *Development of a ReaxFF potential for Pd/O and application to
   palladium oxide formation*, J. Chem. Phys. 2013, 139, 044109

   * Used for studying oxidation states of Pd nanoparticles, surfaces
     and bulk configurations with a GCMC method

   * Branch: combustion.

PdH.ff: (Pd/H)
   T.P. Senftle, M.J. Janik, and A.C.T. van Duin, *A ReaxFF
   Investigation of Hydride Formation in Palladium Nanoclusters via
   Monte Carlo and Molecular Dynamics Simulations*, J. Chem. Phys. C,
   2014, 118, 4967-4981

   * Used in combination with a GCMC method

   * Branch: combustion.

Co.ff: (Co)
   X.Q. Zhang, E. Iype, S.V. Nedea, A.P.J. Jansen, B.M. Szyja, E.J.M.
   Hensen, and R.A. van Santen, *Site Stability on Cobalt
   Nanoparticles: A Molecular Dynamics ReaxFF Reactive Force Field
   Study*, J. Chem. Phys. C, 2014, 118, 6882-6886

   * Forcefield was generated using a Monte Carlo algorithm with
     simulated annealing.

   * Branch: combustion.

CHONSFe.ff: (C/H/O/N/S/Fe)
   E. Moerman, D. Furman, and D.J. Wales, *Development of ReaxFF
   Reactive Force Field for Aqueous Iron–Sulfur Clusters with
   Applications to Stability and Reactivity in Water*, J. Chem. Inf.
   Model. 2021, 61, 1204-1214

   * Reactive MD-force field for aqueous iron-sulfur clusters

CHONiHe.ff: (C/H/O/Ni/He)
   J.E. Mueller, A.C.T. van Duin, and W.A. Goddard III, *Development
   and Validation of ReaxFF Reactive Force Field for Hydrocarbon
   Chemistry Catalyzed by Nickel*, J. Chem. Phys. C, 2010, 114,
   4939-4949

   * Hydrocarbon chemistry on nickel surfaces

   * Includes surface defect formation and partial substrate
     carburisation

CHONSMgPNaCuCl.ff: (C/H/O/N/S/Mg/P/Na/Cu/Cl)
   S. Monti, C. Li, and V. Carravetta, *Reactive Dynamics Simulation
   of Monolayer and Multilayer Adsorption of Glycine on Cu(110)*, J.
   Phys. Chem. C, 2013, 117, 5221-5228

   * Reactive MD-force field for amino acids on copper

   * Branch: water.

CHOSMoNiLiBFPN.ff: (C/H/O/S/Mo/Ni/Li/B/F/P/N)
   M.M. Islam, V.S. Bryantsev, and A.C.T. van Duin, *ReaxFF Reactive
   Force Field Simulations on the Influence of Teflon on Electrolyte
   Decomposition during Li/SWCNT Anode Discharge in Lithium-Sulfur
   Batteries*, J. Electrochem. Soc. 2014, 161, E3009-E3014

   * Forcefield for electrochemistry in Li-S batteries

   * Branch: combustion.

CHONSSiNaFZr.ff: (C/H/O/N/S/Si/Na/F/Zr)
   A. Rahnamoun and A.C.T. van Duin, *Reactive Molecular Dynamics
   Simulation on the Disintegration of Kapton, POSS Polyimide,
   Amorphous Silica, and Teflon during Atomic Oxygen Impact Using the
   Reaxff Reactive Force-Field Method*, J. Phys. Chem. A, 2014, 118,
   2780-2787

   * Interactions with water and Na+ were based on: J.C. Fogarty, H.M.
     Aktulga, A.Y. Grama, A.C.T. van Duin, and S.A. Pandit, *A
     reactive molecular dynamics simulation of the silica-water
     interface*, J. Chem. Phys. 2010, 132, 174704

   * Includes interactions between glycide and C/H/F.

   * Includes Si-F bond, offdiagonal and angle parameters.

   * Uses dummy Si-S bond parameters.

   * Includes S-O-H parameters.

   * Includes H-F bond and offdiagonal parameters.

   * Includes Zr/O/H/C interactions.

   * Branch: water.

TiClOH.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F)
   S.Y. Kim and A.C.T. van Duin, *Simulation of Titanium
   Metal/Titanium Dioxide Etching with Chlorine and Hydrogen Chloride
   Gases Using the ReaxFF Reactive Force Field*, J. Phys. Chem. A,
   2013, 117, 5655-5663

   * Adaptation/evolution of the TiOCHNCl.ff forcefield.

   * Branch: water.

CHONSSiNaAl.ff: (C/H/O/N/S/Si/Na/Al)
   C. Bai, L. Liu, and H. Sun, *Molecular Dynamics Simulations of
   Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force
   Field*, J. Phys. Chem. C, 2012, 116, 7029-7039

   * Used to simulate methanol to olefin (MTO) reactions in H-ZSM-5
     zeolite

   * Branch: water.

NiCHPt-2009.ff: (Ni/C/H/O/N/S/F/Pt/Cl)
   J.E. Mueller, A.C.T. van Duin, and W.A. Goddard III, *Development
   and Validation of ReaxFF Reactive Force Field for Hydrocarbon
   Chemistry Catalyzed by Nickel*, J. Phys. Chem. C, 2010, 114,
   4939-4949

   * Adaptation of the NiCH.ff forcefield with Ni-Pt interactions

   * Training data has later been described in: D. Fantauzzi, J.E.
     Mueller, L. Sabo, A.C.T. van Duin, and T. Jacob, *Surface
     Buckling and Subsurface Oxygen: Atomistic Insights into the
     Surface Oxidation of Pt(111)*, ChemPhysChem, 2015, 16, 2797-2802

   * Branch: combustion.

LiS.ff: (Li/S)
   M.M. Islam, A. Ostadhossein, O. Borodin, A.T. Yeates, W.W. Tipton,
   R.G. Hennig, N. Kumar, and A.C.T. van Duin, *ReaxFF molecular
   dynamics simulations on lithiated sulfur cathode materials*, Phys.
   Chem. Chem. Phys. 2015, 17, 3383-3393

   * Developed for and used to study Sulfur cathode behavior in Li
     battery cells

   * Branch: combustion.

CHONSSiPtNiCuCoZrYBa.ff: (C/H/O/N/S/Si/Pt/Ni/Cu/Co/Zr/Y/Ba)
   B.V. Merinov, J.E. Mueller, A.C.T. van Duin, Q. An, and W.A.
   Goddard III, *ReaxFF Reactive Force-Field Modeling of the Triple-
   Phase Boundary in a Solid Oxide Fuel Cell*, J. Phys. Chem. Lett.
   2014, 5, 4039-4043

   * Force field was developed by combining the YSZ and Ni/C/H
     descriptions

   * From the summary: "The products obtained in our simulations are
     the same as those in experiment, which indicates that the
     developed ReaxFF potential properly describes complex
     physicochemical processes, such as the oxide-ion diffusion, fuel
     conversion, water formation reaction, coking, and delamination,
     occurring at the TPB and can be recommended for further
     computational studies of the fuel/electrode/electrolyte
     interfaces in a SOFC"

   * Branch: combustion.

CHONSSiNaP.ff: (C/H/O/N/S/Si/Na/P)
   B. Zhang, A.C.T. van Duin, and J.K. Johnson, *Development of a
   ReaxFF Reactive Force Field for Tetrabutylphosphonium Glycinate/CO2
   Mixtures*, J. Phys. Chem. B, 2014, 118, 12008-12016

   * Developed for studying carbon dioxide interactions with the ionic
     liquid tetrabutylphosphonium glycinate, including physical and
     chemical absorption.

   * Glycinate utilizes dummy N-P parameters.

   * Several lines from the valence angle block were referring to non-
     existent atoms from the atomic block and were therefore removed.

   * Branch: combustion.

CHOLi_2.ff: (C/H/O/Li)
   M. Raju, P. Ganesh, P.R.C. Kent, and A.C.T. van Duin, *Reactive
   Force Field Study of Li/C Systems for Electrical Energy Storage*,
   J. Chem. Theory Comput. 2015, 11, 2156-2166

   * Used for studying Li/C systems with GCMC and MD

   * Parameters were fitted using a training set consisting, among
     others, of Li binding energies on pristine graphene and graphite,
     Li migration pathways in graphite and Li dissociation pathways in
     different hydrocarbons

   * The forcefield was validated by a side-by-side comparison of
     ReaxFF and DFT energies for Li binding on a divacancy, and ReaxFF
     and DFT ground-state configurations for stage II and stage I
     stacking in graphite obtained using GCMC simulations

   * The forcefield reproduces the in-plane Li ordering as well as the
     graphite stacking sequence for stage II and stage I compounds

   * Branch: water.

CHONSSiCaCsKSrNaMgAlCu.ff: (C/H/O/N/S/Si/Ca/Cs/K/Sr/Na/Mg/Al/Cu)
   G.M. Psofogiannakis, J.F. McCleerey, E. Jaramillo, and A.C.T. van
   Duin, *ReaxFF Reactive Molecular Dynamics Simulation of the
   Hydration of Cu-SSZ-13 Zeolite and the Formation of Cu Dimers*, J.
   Phys. Chem. C, 2015, 119, 6678-6686

   * This Cu/Si/Al/O/H forcefield was developed for and used in MD
     simulations of the hydration of Cu-exchanged SSZ-13 catalyst.

   * This forcefield is an extension of the H-ZSM-5 forcefield
     developed by K.L. Joshi, G. Psofogiannakis, A.C.T. van Duin, and
     S. Raman: *Reactive Molecular Simulations of Protonation of Water
     Clusters and Depletion of Acidity in H-ZSM-5 Zeolite*, Phys.
     Chem. Chem. Phys. 2014, 16, 18433-18441. All parameters (aside
     from Cu) are the same between both forcefields. The current
     forcefield is therefore also applicable to simulations of H-ZSM-5
     zeolites.

   * The Cu parameters were obtained by merging and expanding
     previously tested and published ReaxFF force fields for Si/Al/O/H
     systems and Cu/O/H systems (citations 19-26 of the manuscript).

   * Branch: water.

HOSMg.ff: (H/O/S/Mg)
   E. Iype, M. Hütter, A.P.J. Jansen, S.V. Nedea, and C.C.M. Rindt,
   *Parameterization of a reactive force field using a Monte Carlo
   algorithm*, J. Comput. Chem. 2013, 34, 1143-1154

   * This forcefield is optimized with a metropolis Monte-Carlo
     algorithm with simulated annealing to search for the optimum
     parameters for the ReaxFF force field in a high-dimensional
     parameter space.

   * The optimization is done against a set of quantum chemical data
     for MgSO4 hydrates.

   * Branch: combustion.

CHONSMgPNaCuCl_v2.ff: (C/H/O/N/S/Mg/P/Na/Cu/Cl)
   S. Monti, A. Corozzi, P. Fristrup, K.L. Joshi, Y.K. Shin, P.
   Oelschlaeger, A.C.T. van Duin and V. Baronee, *Exploring the
   conformational and reactive dynamics of biomolecules in solution
   using an extended version of the glycine reactive force field*,
   Phys. Chem. Chem. Phys. 2013, 15, 15062-15077

   * Developed for peptide and protein simulations

   * This forcefield is an extension of CHONSMgPNaCuCl.ff

   * Branch: water.

OPt.ff: (O/Pt)
   D. Fantauzzi, J. Bandlow, L. Sabo, J.E. Mueller, A.C.T. van Duin,
   and T. Jacob, *Development of a ReaxFF potential for Pt-O systems
   describing the energetics and dynamics of Pt-oxide formation*,
   Phys. Chem. Chem. Phys. 2014, 16, 23118-23133

   * Pt-Pt parameters for bulk platinum phases, low & high-index
     platinum surfaces and nanoclusters.

   * O-Pt parameters for bulk platinum oxides, as well as oxygen
     adsorption and oxide formation on Pt(111) terraces and the {111}
     and {100} steps connecting them.

   * Branch: combustion.

CHONSMgPNaTiClF.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F)
   S. Huygh, A. Bogaerts, A.C.T. van Duin, and E.C. Neyts,
   *Development of a ReaxFF reactive force field for intrinsic point
   defects in titanium dioxide*, Comp. Mat. Sci. 2014, 95, 579-591

   * Forcefield developed for studying the influence of intrinsic
     point defects on the chemistry with TiO2 condensed phases.

   * Based on TiOCHNCl.ff

   * Branch: water.

LiSi.ff: (Li/Si)
   A. Ostadhossein, E.D. Cubuk, G.A. Tritsaris, E. Kaxiras, S. Zhanga,
   and A.C.T. van Duin, *Stress effects on the initial lithiation of
   crystalline silicon nanowires: reactive molecular dynamics
   simulations using ReaxFF*, Phys. Chem. Chem. Phys. 2015, 17,
   3832-3840

   * Branch: combustion.

CHOFeAlNiCuSCr.ff: (C/H/O/Fe/Al/Ni/Cu/S/Cr)
   Y.K. Shin, H. Kwak, A.V. Vasenkov, D. Sengupta, and A.C.T. van
   Duin, *Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S
   and Application to Oxidation of Butane over a Pyrite-Covered Cr2O3
   Catalyst*, ACS Catalysis, 2015, 5, 7226-7236

   * Forcefield optimized for Fe/Cr/O/S

   * Branch: water.

CHOFeAlNiCuSCr_v2.ff: (C/H/O/Fe/Al/Ni/Cu/S/Cr) Ni-O-vacancy
   C. Zou, Y.K. Shin, A.C.T. van Duin, H. Fang, and Z.K. Liu,
   *Molecular dynamics simulations of the effects of vacancies on
   nickel self-diffusion, oxygen diffusion and oxidation initiation in
   nickel, using the ReaxFF reactive force field*, Acta Materialia,
   2015, 83, 102-112

   * Forcefield optimized for Ni/O, trained with a QM data on Ni, NiO
     and vacancies

   * The non-carbon parameters are the same as in CHOFeAlNiCuSCr_v3.ff

   * Branch: water.

CHOFeAlNiCuSCr_v3.ff: (C/H/O/Fe/Al/Ni/Cu/S/Cr)
   F. Tavazza, T.P. Senftle, C. Zou, C.A. Becker, and A.C.T van Duin,
   *Molecular Dynamics Investigation of the Effects of Tip-Substrate
   Interactions during Nanoindentation*, J. Phys. Chem. C, 2015, 119,
   13580-13589

   * Combination of the C.ff (condensed carbon) forcefield with
     Ni/C/O/H parameters

   * The non-carbon parameters are the same as in CHOFeAlNiCuSCr_v2.ff

   * Branch: water.

C.ff: (C) C-2013
   S.G. Srinivasan, A.C.T. van Duin, and P. Ganesh, *Development of a
   ReaxFF Potential for Carbon Condensed Phases and Its Application to
   the Thermal Fragmentation of a Large Fullerene*, J. Phys. Chem. A,
   2015, 119, 571-580

   * Forcefield designed for modeling carbon condensed phases

   * Branch: combustion.

CHONSSiGe.ff: (C/H/O/N/S/Si/Ge)
   G. Psofogiannakis and A.C.T van Duin, *Development of a ReaxFF
   reactive force field for Si/Ge/H systems and application to atomic
   hydrogen bombardment of Si, Ge, and SiGe (100) surfaces*, Surf.
   Sci, 2016, 646, 253-260

   * Forcefield designed for bombardment of Si, Ge and SiGe surfaces
     with atomic hydrogen.

   * Branch: combustion.

CHONSFPtClNi.ff: (C/H/O/N/S/F/Pt/Cl/Ni) Water-Pt-Ni-Nafion
   D. Fantauzzi, J.E. Mueller, L. Sabo, A.C.T. van Duin, and T. Jacob,
   *Surface Buckling and Subsurface Oxygen: Atomistic Insights into
   the Surface Oxidation of Pt(111)*, ChemPhysChem, 2015, 16,
   2797-2802

   * Extension of the OPt.ff forcefield parameters

   * Branch: water.

CHONSSiPtZrNiCuCoHeNeArKrXe.ff:
(C/H/O/N/S/Si/Pt/Zr/Ni/Cu/Co/He/Ne/Ar/Kr/Xe)
   A.M. Kamat, A.C.T. van Duin, and A. Yakovlev, *Molecular Dynamics
   Simulations of Laser-Induced Incandescence of Soot Using an
   Extended ReaxFF Reactive Force Field*, J. Phys. Chem. A, 2010, 114,
   12561-12572

   * Forcefield designed for the study of laser-induced incandescence
     of soot

   * Branch: combustion.

CHOSFClN.ff: (C/H/O/S/F/Cl/N)
   M.A. Wood, A.C.T. van Duin, and A. Strachan, *Coupled Thermal and
   Electromagnetic Induced Decomposition in the Molecular Explosive
   alpha-HMX; A Reactive Molecular Dynamics Study*, J. Phys. Chem. A,
   2014, 118, 885-895

   * Forcefield designed for studying the combustion of the high-
     energy material a-HMX

   * Branch: combustion.

Mue2016.ff: (C/H/O/S)
   J. Mueller and B. Hartke, *ReaxFF Reactive Force Field for
   Disulfide Mechanochemistry, Fitted to Multireference ab Initio
   Data;*, J. Chem. Theory Comput. 2016, 12, 3913-3925

   * Forcefield for studying S-S bond ruptures in mechanophores upon
     mechanical stress. Ambient conditions, both in gas phase and
     toluene solvent.

   * Branch: combustion.

CBN.ff: (C/H/B/N)
   S.J. Pai, B.C Yeoa, and S.S. Han, *Reactive force field for the
   improved design of liquid CBN hydrogen storage materials*, Phys.
   Chem. Chem. Phys. 2016, 18, 1818-1827

   * Forcefield for studying liquid CBN (carbon-boron-nitrogen)
     hydrogen-storage materials.

   * Branch: combustion.

AgZnO.ff: (C/H/O/N/Si/Cu/Ag/Zn)
   A. Lloyd, D. Cornil, A.C.T. van Duin, D. van Duin, R. Smith, S.D.
   Kenny, J. Cornil, and D. Beljonne, *Development of a ReaxFF
   potential for Ag/Zn/O and application to Ag deposition on ZnO*,
   Surf. Sci., 2016, 645, 67-73

   * ReaxFF potential for Ag/Zn/O used to study Ag deposition on ZnO.

   * Branch: water.

AlCHO.ff: (Al/C/H/O)
   S. Hong and A.C.T. van Duin, *Atomistic-Scale Analysis of Carbon
   Coating and Its Effect on the Oxidation of Aluminum Nanoparticles
   by ReaxFF-Molecular Dynamics Simulations*, J. Phys. Chem. C, 2016,
   120, 9464-9474

   * ReaxFF potential for Al/C interactions. Used to investigate
     carbon coating and its effect on the oxidation of aluminum
     nanoparticles (ANPs)

   * Branch: water.

CHNa.ff: (C/H/Na)
   E. Hjertenaes, A.Q. Nguyen, and H. Koch, *A ReaxFF force field for
   sodium intrusion in graphitic cathodes*, Phys. Chem. Chem. Phys.
   2016, 18, 31431-31440

   * The force field is applied in hybrid grand canonical Monte Carlo-
     molecular dynamics (GC-MC/MD) simulations of model systems
     representative of sodium intrusion in graphitic carbon cathodes
     used in aluminium electrolysis.

   * Branch: combustion.

CuBTC.ff: (C/H/O/N/S/Mg/P/Na/Cu)
   L. Huang, T. Bandosz, K.L. Joshi, A.C.T. van Duin, and K.E.
   Gubbins, *Reactive adsorption of ammonia and ammonia/water on CuBTC
   metal-organic framework: A ReaxFF molecular dynamics simulation*,
   J. Chem. Phys. 2013, 138, 034102

   * The force field was used to study reactive adsorption of NH3 on
     the dehydrated CuBTC metal-organic framework.

   * Branch: water.

CHONSMgPNaTiClFAu.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F/Au)
   S. Monti, V. Carravetta, and H. Ågren, *Simulation of Gold
   Functionalization with Cysteine by Reactive Molecular Dynamics*, J.
   Phys. Chem. Lett. 2016, 7, 272-276

   * The force field was designed to study gold-protein interactions
     in water.

HOSiAlLi.ff: (H/O/Si/Al/Li)
   A. Ostadhossein, S.Y. Kim, E.D. Cubuk, Y. Qi, and A.C.T. van Duin,
   *Atomic Insight into the Lithium Storage and Diffusion Mechanism of
   SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive
   Force Field Modeling*, J. Phys. Chem. A, 2016, 120, 2114-2127

   * Developed for studying the energetics and kinetics of lithiation,
     as well as Li transportation within the crystalline/amorphous
     silica and alumina phases.

CHArHeNeKr.ff: (C/H/Ar/He/Ne/Kr)
   K. Yoon, A. Rahnamoun, J.L. Swett, V. Iberi, D.A. Cullen, I.V.
   Vlassiouk, A. Belianinov, S. Jesse, X. Sang, O.S. Ovchinnikova,
   A.J. Rondinone, R.R. Unocic, and A.C.T. van Duin, *Atomistic-Scale
   Simulations of Defect Formation in Graphene under Noble Gas Ion
   Irradiation*, ACS Nano, 2016, 10, 8376-8384

   * Developed for studying noble gas ion irradiation of graphene and
     the subsequent effects of annealing. Lattice defects including
     nanopores were generated.

CHO-radiation.ff: (C/H/O)
   R. Smith, K. Jolley, C. Latham, M. Heggie, A.C.T. van Duin, D. van
   Duin, and H. Wu, *A ReaXFF carbon potential for radiation damage
   studies*, Nucl. Instrum. Methods Phys. Res. B, 2017, 393, 49-53

   * Developed forcefield reproduces the formation energies of many of
     the defects predicted by the ab initio calculations of energetic
     impacts and collision cascades in graphite.

   * Forcefield reproduces the formation energies of many of the
     defects predicted by the ab initio calculations and the energy
     pathways between different defect states, which are important for
     investigating long term defect evolution.

HOTiPd.ff: (H/O/Ti/Pd)
   R. Addou, T.P. Senftle, N. O'Connor, M.J. Janik, A.C.T. van Duin,
   and M. Batzill, *Influence of Hydroxyls on Pd Atom Mobility and
   Clustering on Rutile TiO2(011)-2 x 1*, ACS Nano, 2014, 8, 6321-6333

   * Developed for MC simulations of Pd on TiO2 surfaces.

CHONSMgPNaFBLi-e.ff: (C/H/O/N/S/Mg/P/Na/F/B/Li/El/Eh)
   M. Islam and A.C.T van Duin, *Reductive Decomposition Reactions of
   Ethylene Carbonate by Explicit Electron Transfer from Lithium: An
   eReaxFF Molecular Dynamics Study*, J. Phys. Chem. C, 2016, 120,
   27128-27134

   * This forcefield uses the ACKS2 charge model

   * This forcefield is an eReaxFF forcefield

   * Developed for the study of lithium-ion batteries

CHOFeAlNiCuSCrSiGe.ff: (C/H/O/Fe/Al/Ni/Cu/S/Cr/Si/Ge)
   Y. Zheng, S. Hong, G. Psofogiannakis, S. Datta, B. Rayner, A.C.T.
   van Duin, and R. Engel-Herbert, *Modeling and In-situ Probing of
   Surface Reactions in Atomic Layer Deposition*, ACS Appl. Mater.
   Interfaces, 2017, 9, 15848-15856

   * Used for studying the ALD process of Al2O3 from trimethylaluminum
     and water on hydrogenated and oxidized Ge(100) surfaces.

   * Includes interactions with other oxides.

CHOAlGeX.ff: (C/H/O/Al/Ge)
   Y. Zheng, S. Hong, G. Psofogiannakis, S. Datta, B. Rayner, A.C.T.
   van Duin, and R. Engel-Herbert, *Modeling and In-situ Probing of
   Surface Reactions in Atomic Layer Deposition*, ACS Appl. Mater.
   Interfaces, 2017, 9, 15848-15856

   * Used for studying the ALD process of Al2O3 from trimethylaluminum
     and water on hydrogenated and oxidized Ge(100) surfaces.

   * Interactions with other oxides are included in
     CHOFeAlNiCuSCrSiGe.ff

Water2017.ff: (H/O)
   W. Zhang and A.C.T. van Duin, *Second-Generation ReaxFF Water Force
   Field: Improvements in the Description of Water Density and OH-
   Anion Diffusion*, J. Phys. Chem. B, 2017, 121, 6021-6032

   * Improved description of liquid water compared to the default
     water branch

HSMo.ff: (H/S/Mo)
   A. Ostadhossein, A. Rahnamoun, Y. Wang, P. Zhao, S. Zhang, V.H.
   Crespi, and A.C.T. van Duin, *ReaxFF Reactive Force-Field Study of
   Molybdenum Disulfide (MoS2)*, J. Phys. Chem. Lett. 2017, 8, 631-640

   * MoS2 training set in supporting info

   * Used for strain-stress analysis

CHON2017_weak.ff: (C/H/O/N/S/Mg/P/Na/Cu/Cl)
   W. Zhang and Adri C. T. van Duin, *Improvement of the ReaxFF
   Description for Functionalized Hydrocarbon/Water Weak Interactions
   in the Condensed Phase*, J. Phys. Chem. B, 2018, 122, 4083-4092

   * Retraining of the CHONSMgPNaCuCl_v2.ff force-field with C, H, O,
     and N parameters for weak interactions

   * Reproduces well the density of liquid water and hydrocarbons

CaSiOH.ff: (C/H/O/Ca/Si)
   H. Manzano, R.J.M. Pellenq, F.J. Ulm, M.J. Buehler, and A.C.T. van
   Duin, *Hydration of Calcium Oxide Surface Predicted by Reactive
   Force Field Molecular Dynamics*, Langmuir, 2012, 28, 4187-4197

   * Hydration of a calcium oxide surface

   * Fitted using density functional theory calculations on gas phase
     calcium-water clusters, calcium oxide bulk and surface
     properties, calcium hydroxide, BCC and FCC Ca, and proton
     transfer reactions in the presence of calcium.

CHO-2016.ff: (C/H/O)
   C. Ashraf and A.C.T. van Duin, *Extension of the ReaxFF Combustion
   Force Field toward Syngas Combustion and Initial Oxidation
   Kinetics*, J. Phys. Chem. A, 2017, 121, 1051-1068

   * Improved description of oxidation of small hydrocarbons and
     syngas reaction

CHON2017_weak_bb.ff: (C/H/O/N/S/Mg/P/Na/Cu/Cl)
   A. Vashisth, C. Ashraf, W. Zhang, C.E. Bakis, and A.C.T. van Duin,
   *Accelerated ReaxFF Simulations for Describing the Reactive Cross-
   Linking of Polymers*, J Phys Chem A, 2018, 122, 6633-6642

   * Reparametrized version of CHON2017_weak.ff for bond-boost
     application

CH_aromatics.ff: (C/H)
   Q. Mao, Y. Ren, K.H. Luo, and A.C.T. van Duin, *Dynamics and
   kinetics of reversible homo-molecular dimerization of polycyclic
   aromatic hydrocarbons*, J. Chem. Phys. 2017, 147, 244305

   * Forcefield for polycyclic aromatic hydrocarbons

CuSCH.ff: (C/H/O/S/Cu/Cl)
   J. Yeon, H.L. Adams, C.E. Junkermeier, A.C.T. van Duin, W.T. Tysoe,
   and A. Martini, *Development of a ReaxFF Force Field for Cu/S/C/H
   and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu
   (100)*, J. Chem. Phys. 2017, 147, 244305

   * Combination of CuCl-H2O.ff and AuSCH_2011.ff

   * Reparametrized Cu-S parameters with copper sulfides data

TiO2bio.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F)
   S. Monti, M. Pastore, C. Li, F. De Angelis, and V. Carravetta,
   *Theoretical Investigation of Adsorption, Dynamics, Self-
   Aggregation, and Spectroscopic Properties of the D102 Indoline Dye
   on an Anatase (101) Substrate*, J. Phys. Chem. C, 2016, 120,
   2787-2796

   * Forcefield for indoline adsorption on anatase

CHFe.ff: (C/H/Fe)
   M.M. Islam, C. Zou, A.C.T. van Duin, and S. Raman, *Interactions of
   hydrogen with the iron and iron carbide interfaces: a ReaxFF
   molecular dynamics study*, Phys. Chem. Chem. Phys. 2016, 18,
   761-771

   * Forcefield for hydrogen adsorption on iron carbides

CHOGe.ff: (C/H/O/Ge)
   N. Nayir, A.C.T. van Duin, and S. Erkoc, *Development of a ReaxFF
   Reactive Force Field for Interstitial Oxygen in Germanium and Its
   Application to GeO2/Ge Interfaces*, J. Phys. Chem. C, 2019, 123,
   1208-1218

   * Created by extending the training set from CHOFeAlNiCuSCrSiGe.ff
     with additional crystal data

   * Some general parameters were missing in the Supporting
     Information

CHONSSi.ff: (C/H/O/N/S/Si)
   F.A. Soria, W. Zhang, P.A. Paredes-Olivera, A.C.T. van Duin, and
   E.M. Patrito, *Si/C/H ReaxFF Reactive Potential for Silicon
   Surfaces Grafted with Organic Molecules*, J. Phys. Chem. C, 2018,
   122, 23515-23527

   * Developed for the study of the functionalization and
     decomposition of alkyl monolayers on silicon surface

CHOSiNa.ff: (C/H/O/Si/Na)
   S.H. Hahn, J. Rimsza, L. Criscenti, W. Sun, L. Deng, J. Du, T.
   Liang, S.B. Sinnott, and A.C.T. van Duin, *Development of a ReaxFF
   Reactive Force Field for NaSiOx/Water Systems and Its Application
   to Sodium and Proton Self-Diffusion*, J. Phys. Chem. C, 2018, 122,
   19613-19624

   * Developed for reactive MD simulation of the sodium silicate-water
     interfaces

   * Validated for sodium silicate crystal structures and glasses, and
     transport properties of sodium ions and protons within the
     amorphous structures

CHOCsKNaClIFLi.ff: (C/H/O/Cs/K/Na/Cl/I/F/Li)
   M.V. Fedkin, Y.K. Shin, N. Dasgupta, J. Yeon, W. Zhang, D. van
   Duin, A.C.T. van Duin, K. Mori, A. Fujiwara, M. Machida, H.
   Nakamura, and M. Okumura, *Development of the ReaxFF Methodology
   for Electrolyte–Water Systems*, J. Phys. Chem. A, 2019, 123,
   2125-2141

   * Developed for water-electrolyte systems with Li+, Na+, K+, Cs+,
     F-, Cl-, and I-

   * Trained against (QM) calculations related to water binding
     energies, hydration energies and energies of proton transfer

CHON-2019.ff: (C/H/O/N)
   M. Kowalik, C. Ashraf, B. Damirchi, D. Akbarian, S. Rajabpour, and
   A.C.T. van Duin, *Atomistic Scale Analysis of the Carbonization
   Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force
   Field*, J. Phys. Chem. B, 2019, 123, 5357-5367

   * Improved force field for C/H/O/N chemistry based on DFT data with
     focus on N2 formation kinetics and its interactions with polymer-
     associated radicals formed during the carbonization process.

   * Study of polymer (PAN, PBO) conversion to graphite

   * The original file contained NaNs for all the 19th atomic
     parameters, which were set to 0 here

CuZr.ff: (Cu/Zr)
   H.S. Huang, L.Q. Ai, A.C.T. van Duin, M. Chen, and Y. J. Lu,
   *ReaxFF reactive force field for molecular dynamics simulations of
   liquid Cu and Zr metals*, J. Chem. Phys. 2019, 151, 094503

   * Developed for MD on thermophysical properties of liquid Cu and Zr
     metals

   * Optimized by fitting to DFT calc. on equations of state for bulk
     crystal structures and surface energies

   * Represents structural characteristics and diffusion behaviors of
     elemental Cu and Zr up to high-temperature liquid regions.

ZrYOHVac.ff: (Zr/Y/O/H)
   A.D. Mayernick, M. Batzill, A.C.T. van Duin, and M.J. Janika, *A
   reactive force-field (ReaxFF) Monte Carlo study of surface
   enrichment and step structure on yttria-stabilized zirconia*, Surf.
   Sci. 2010, 604, 1438-1444

   * Designed to investigate surface segregation in yttria-stabilized
     zirconia (YSZ)

   * Parameterized with DFT energies describing surface energy as a
     function of yttrium lattice position

   * Used for MC simulated annealing to sample structural
     configurations of flat YSZ (111) and vicinal YSZ (111) stepped
     surfaces

Ag-e.ff: (Ag/El)
   B. Evangelisti, K.A. Fichthorn, and A.C.T. van Duin, *Development
   and initial applications of an e-ReaxFF description of Ag
   nanoclusters*, J. Chem. Phys. 2020, 153, 104106

   * This forcefield uses the ACKS2 charge model

   * This forcefield is an eReaxFF forcefield

   * Parameterized for Ag nanoclusters with 20 atoms or less

   * Accurately reproduces the 2D-3D transition observed between the
     Ag5 and Ag7 clusters

ZrYONiH.ff: (Zr/Y/O/Ni/H)
   S.S. Liu, L.C. Saha, A. Iskandarov, T. Ishimoto, T. Yamamoto, Y.
   Umeno, S. Matsumura and M. Koyama, *Atomic structure observations
   and reaction dynamics simulations on triple phase boundaries in
   solid-oxide fuel cells*, Commun. Chem. 2019, 2, 48

   * Forcefield developed for Triple Phase Boundary (TPB) metal, oxide
     and gas simulations

   * Solid oxide fuel cell anode research

CHONSi.ff: (C/H/O/N/Si)
   Y. Wang, Y. Shi, Q. Sun, K. Lu, M. Kubo, and J. Xu, *Development of
   a Transferable ReaxFF Parameter Set for Carbon- and Silicon-Based
   Solid Systems*, J. Phys. Chem. C, 2020, 124, 10007-10015

   * Developed for the research of Carbon/Silicon-based solid
     lubricants

CuCHO.ff: (Cu/C/O/H)
   W. Zhu, H. Gong, Y. Han, M. Zhang, and A.C.T. van Duin,
   *Development of a Reactive Force Field for Simulations on the
   Catalytic Conversion of C/H/O Molecules on Cu-Metal and Cu-Oxide
   Surfaces and Application to Cu/CuO-Based Chemical Looping*, J.
   Phys. Chem. C, 2020, 124, 12512-12520

   * Developed for the Cu-metal surface catalysis system

CHONSSiNaP-tribology.ff: (C/H/O/N/S/Si/Na/P)
   D.C. Yue, T.B. Ma, Y.Z. Hu, J. Yeon, A.C.T. van Duin, H. Wang, and
   J. Luo, *Tribochemistry of Phosphoric Acid Sheared between Quartz
   Surfaces: A Reactive Molecular Dynamics Study*, J. Phys. Chem. C,
   2013, 117, 25604-25614

   * Designed for studying friction coefficients in the
     silica/phosphoric acid system

   * Extension of the model from J. Quenneville, R.S. Taylor, and
     A.C.T. van Duin, *Reactive Molecular Dynamics Studies of DMMP
     Adsorption and Reactivity on Amorphous Silica Surfaces*, J. Phys.
     Chem C, 2010, 114, 18894-18902 using additional Si/O/H parameters
     from J.C. Fogarty, H.M. Aktulga, A.Y. Grama, A.C.T. van Duin, and
     S.A. Pandit, *A reactive molecular dynamics simulation of the
     silica-water interface*, J. Chem. Phys. 2010, 132, 174704,

SiOHv2.ff: (Si/O/H)
   N. Nayir, A.C.T. van Duin, and S. Erkoc, *Development of the ReaxFF
   Reactive Force Field for Inherent Point Defects in the Si/Silica
   System*, J. Phys. Chem. A, 2019, 123, 4303-4313

   * The supporting information was missing 3 general parameters,
     these have been filled in using the SiOH.ff data

   * Redeveloped parameters for Si/O/H interactions, based on J.C.
     Fogarty, H.M. Aktulga, A.Y. Grama, A.C.T. van Duin, and S.A.
     Pandit, *A reactive molecular dynamics simulation of the silica-
     water interface*, J. Chem. Phys. 2010, 132, 174704,

   * Enables MD simulations of Si/SiO2 interfaces and O diffusion in
     bulk Si at high temps, in particular with respect to point defect
     stability and migration

CHONSZr.ff: (C/H/O/N/S/Zr)
   S. Dwivedi, M. Kowalik, N. Rosenbach, D.S. Alqarni, Y.K. Shin, Y.
   Yang, J.C. Mauro, A. Tanksale, A.L. Chaffee, and A.C.T. van Duin,
   *Atomistic Mechanisms of Thermal Transformation in a Zr-Metal
   Organic Framework, MIL-140C*, J. Phys. Chem. Lett. 2021, 12,
   177-184

   * Developed for studying thermal decomposition of a Zr-MOF (MIL-
     140C) using MD

CHONSMgPNaTiClFKLi.ff: (C/H/O/N/S/Mg/P/Na/Ti/Cl/F/K/Li)
   K. Ganeshan, Yun K. Shin, N.C. Osti, Y. Sun, K. Prenger, M. Naguib,
   M. Tyagi, E. Mamontov, D. Jiang, and A.C.T. van Duin, *Structure
   and Dynamics of Aqueous Electrolytes Confined in 2D-TiO2/Ti3C2T2
   MXene Heterostructures*, ACS Appl. Mater. Interfaces, 2020, 12,
   58378-58389

   * Developed for exploring the heterostructure of 2D lepidocrocite-
     type TiO2 (2D-TiO2) and hydroxylated or O-terminated Ti3C2 MXene
     in aqueous electrolytes using MD simulations and
     elastic/quasielastic neutron scattering techniques.

CeO.ff: (Ce/O)
   P. Broqvist, J. Kullgren, M.J. Wolf, A.C.T. van Duin, and K.
   Hermansson, *ReaxFF Force-Field for Ceria Bulk, Surfaces, and
   Nanoparticles*, J. Phys. Chem. C, 2015, 119, 13598-13609

   * Developed for stoichiometric ceria (CeO2) and partially reduced
     ceria (CeO2-x)

   * Usage: The parameters have been tested for static calculations of
     CeO2 and partially reduced CeO(2-x). Use the in-cell approach
     (detailed in the paper) when calculating reaction energies.

   * Warning: Note that elemental potentials taken from alloy
     descriptions may not work well for the pure species. This is
     particularly true if the elements were fit for compounds instead
     of being optimized separately. As with all interatomic
     potentials, please check to make sure that the performance is
     adequate for your problem.

   * Note from authors: After publication, we have found additional
     false local minima. In particular one involving a short Ce-O bond
     (approx. 1.89 Ã) occurring in partially reduced ceria systems.
     This is problematic as it gives the wrong dynamic behavior.
     Attempts to heal this deficiency so far destroy the good
     performance regarding the ordering of the surface vacancy
     energies on the (111) surface. Therefore, it is recommended to
     keep track of the bond distances when analyzing the output.

InCH-2020.ff: (C/H/In)
   S. Rajabpour, Q. Mao, N. Nayir, J.A. Robinson, and A.C.T. van Duin,
   *Development and Applications of ReaxFF Reactive Force Fields for
   Group-III Gas-Phase Precursors and Surface Reactions with Graphene
   in Metal–Organic Chemical Vapor Deposition Synthesis*, J. Phys.
   Chem. C, 2021, 125, 10747-10758

   * Developed to investigate the MOCVD gas-phase reactions of In film
     growth from trimethylindium (TMIn) precursors, as well as the
     surface interactions of TMIn with graphene.

GaCH-2020.ff: (C/H/Ga)
   S. Rajabpour, Q. Mao, N. Nayir, J.A. Robinson, and A.C.T. van Duin,
   *Development and Applications of ReaxFF Reactive Force Fields for
   Group-III Gas-Phase Precursors and Surface Reactions with Graphene
   in Metal–Organic Chemical Vapor Deposition Synthesis*, J. Phys.
   Chem. C, 2021, 125, 10747-10758

   * Developed to investigate the MOCVD gas-phase reactions of Ga film
     growth from trimethylgallium (TMGa) precursors, as well as the
     surface interactions of TMGa with graphene.

HONSiF.ff: (H/O/N/Si/F)
   D.H. Kim, S.J. Kwak, J.H. Jeong, S. Yoo, S.K. Nam, Y. Kim, and W.B.
   Lee, *Molecular Dynamics Simulation of Silicon Dioxide Etching by
   Hydrogen Fluoride Using the Reactive Force Field*, ACS Omega, 2021,
   6, 16009-16015

   * Developed for a Si/O/H/F system to perform etching simulations of
     SiO2 with HF.

CsPbI.ff: (I/Pb/Cs)
   M. Pols, J.M. Vicent-Luna, I. Filot, A.C.T. van Duin, and S. Tao,
   *Atomistic Insights Into the Degradation of Inorganic Halide
   Perovskite CsPbI3:  A Reactive Force Field Molecular Dynamics
   Study*, J. Phys. Chem. Lett. 2021, 12, 5519-5525

   * Developed for molecular dynamics simulations of the phase
     instability and the defect-induced degradation in the CsPbI3
     perovskite.

CHOLiAlTiP.ff: (C/H/O/Li/Al/Ti/P)
   Y.K. Shin, M.Y. Sengul, A.S.M. Jonayat, W. Lee, E.D. Gomez, C.A.
   Randall, and A.C.T. van Duin, *Development of a ReaxFF reactive
   force field for lithium ion conducting solid electrolyte
   LiAlTi(PO4)3 (LATP)*, Phys. Chem. Chem. Phys. 2018, 20, 22134-22147

   * Developed for NASICON-type Li1+xAlxTi2-x(PO4)3 (LATP) materials,
     which is a promising solid-electrolyte that may enable all-solid-
     state lithium-ion batteries.

WSHAlO.ff: (W/S/H/Al/O)
   N. Nayir, Y.K. Shin, Y. Wang, M.Y. Sengul, D. Reifsnyder Hickey, M.
   Chubarov, T.H. Choudhury, N. Alem, J. Redwing, V.H. Crespi, and
   A.C.T. van Duin, *A ReaxFF Force Field for 2D-WS2 and its
   Interaction with Sapphire*, J. Phys. Chem. C, 2021, 125,
   17950-17961

   * Designed to capture the most essential features of a WS2 thin
     film, such as the 2H → 1T displacive phase transition, S-vacancy
     migration, and the energetics of various point and line defects,
     e.g., ripplocations in a WS2 monolayer.

SiAlMgO.ff: (Si/Al/Mg/O)
   J. Yeon, S.C. Chowdhury, C.M. Daksha, and J.W. Gillespie Jr.,
   *Development of Mg/Al/Si/O ReaxFF Parameters for Magnesium
   Aluminosilicate Glass Using an Artificial Neural Network-Assisted
   Genetic Algorithm*, J. Phys. Chem. C, 2021, 125, 18380-18394

   * Developed to describe Mg/Al/Si/O interactions in S-glass and
     other magnesium aluminosilicate (MAS) glass compositions.

   * The training set includes the density functional theory data of
     the energy response of various Mg/Al/Si/O crystals during
     volumetric expansion and compression and Mg migration inside
     Mg/Al/Si/O crystals.

CHOSMoNiLiBFPN-2.ff: (C/H/O/S/Mo/Ni/Li/B/F/P/N)
   Y. Liu, Q. Sun, P. Yu, Y. Wu, L. Xu, H. Yang, M. Xie, T. Cheng, and
   W.A. Goddard III, *Effects of High and Low Salt Concentrations in
   Electrolytes at Lithium–Metal Anode Surfaces Using DFT-ReaxFF
   Hybrid Molecular Dynamics Method*, J. Phys. Chem. Lett. 2021, 12,
   2922-2929

   * Extension of CHOSMoNiLiBFPN.ff with parameters for
     (fluorosulfonyl)imide anions.

NiCr.ff: (Ni/Cr)
   Y.K. Shin, Y. Gao, D. Shin, and A.C.T. van Duin, *Impact of three-
   body interactions in a ReaxFF force field for Ni and Cr transition
   metals and their alloys on the prediction of thermal and mechanical
   properties*, J. Phys. Chem. C, 2021, 125, 17950-17961

   * After introducing three-body interaction parameters to the metal
     force field, ReaxFF can successfully predict experimental elastic
     constants of FCC Ni and BCC Cr at finite temperatures.

CHNOSSi.ff: (C/H/O/N/S/Si)
   M.J. Buehler, A.C.T. van Duin, and W.A. Goddard III, *Multiparadigm
   Modeling of Dynamical Crack Propagation in Silicon Using a Reactive
   Force Field*, Phys. Rev. Lett. 2006, 96, 095505

   * Study of dynamic cracking in a silicon single crystal in which
     the ReaxFF reactive force field.

CHONSSiGe_2016.ff: (C/H/O/N/S/Si/Ge)
   J. Wen, T. Ma, W. Zhang, G. Psofogiannakis, A.C.T. van Duin, L.
   Chen, L. Qian, Y. Hu, and X. Lu, *Atomic insight into tribochemical
   wear mechanism of silicon at the Si/SiO2 interface in aqueous
   environment: Molecular dynamics simulations using ReaxFF reactive
   force field*, Appl. Surf. Sci. 2016, 390, 216-223

   * Study of tribochemical wear of silicon at the Si/SiO2 interface
     in aqueous environment.

RuNH.ff: (Ru/N/H)
   S.Y. Kim, H.W. Lee, S.J. Pai, and S.S. Han, *Activity, Selectivity,
   and Durability of Ruthenium Nanoparticle Catalysts for Ammonia
   Synthesis by Reactive Molecular Dynamics Simulation: Size Effect*,
   ACS Appl. Mater. Interfaces, 2018, 10, 26188-26194

   * Study of ammonia synthesis from nitrogen and hydrogen over Ru
     nanoparticle

   * During force-field fitting the following quantities were
     considered: equations of states of various Ru crystals, surface
     formation energies for various Ru surfaces, adsorption energies
     of N and H atoms on Ru surfaces, various reaction pathways (N2
     dissociation, H diffusion, and NH3 formation) on Ru surfaces, and
     Ru-N and Ru-H bond dissociations in several nonperiodic systems.

Water-ereaxff2.ff: (O/H/El/Eh/Ho)
   S. Bertolini and Timo Jacob, *Valence energy correction for
   electron reactive force field*, J. Comput. Chem. 2022, 43, 870

   * Extension of the eReaxFF method with explicit electron dependence
     in the three-body terms.

   * Demonstration of this extension in parametrized for hydrogen and
     oxygen interactions, including water and the related ions (H3O+
     and OH-).

CHONSMgPNaCuClTi.ff: (C/H/O/N/S/Mg/P/Na/Cu/Cl/Ti)
   D. Hou, M. Feng, J. Wei, Y. Wang, A.C.T. van Duin, and K.H. Luo, *A
   reactive force field molecular dynamics study on the inception
   mechanism of titanium tetraisopropoxide (TTIP) conversion to
   titanium clusters*, Chem. Eng. Sci. 2022, 252, 117496

   * New Ti/C/H/O ReaxFF force field based on CHON2017_weak.ff.

   * Study of pyrolysis of titanium tetraisopropoxide.

CHONSSiCaCsKSrNaMgAlClIFLiX.ff:
(C/H/O/N/S/Si/Ca/Cs/K/Sr/Na/Mg/Al/Cl/I/F/Li)
   M.G. Muraleedharana, R. Herz-Thyhsenb, J.C. Deweyb, J.P. Kaszubab,
   and A.C.T. van Duin, *Understanding the chemistry of cation
   leaching in illite/water interfacial system using reactive
   molecular dynamics simulations and hydrothermal experiments.*, Acta
   Materialia 2020, 186, 564-574

   * This work combines CaSiAlO.ff and CHOCsKNaClIFLi.ff force fields
     to obtain a transferable H/O/Si/Al/K force field for clay
     minerals containing potassium counterions.

   * Study of potassium leaching from the illite clay mineral.

CHOSMoNiAuTi.ff: (C/H/O/S/Mo/Ni/Au/Ti)
   Q. Mao, Y. Zhang, M. Kowalik, N. Nayir, M. Chandross, and A.C.T.
   van Duin, *Oxidation and hydrogenation of monolayer MoS2 with
   compositing agent under environmental exposure: The ReaxFF
   Mo/Ti/Au/O/S/H force field development and applications*, Front.
   Nanotechnol. 2022, 4, 1034795

   * The force field is applied to simulations of the effect of the Ti
     dopant on the oxidation/hydrogenation behaviors of MoS2 surface.

RuH.ff: (Ru/H)
   C. Onwudinanti, M. Pols, G. Brocks, V. Koelman, A.C.T. van Duin, T.
   Morgan,and S. Tao, *A ReaxFF molecular dynamics study of hydrogen
   diffusion in ruthenium - the role of grain boundaries*, J. Phys.
   Chem. C, 2022, 126, 5950

   * This work makes use of reactive molecular dynamics simulations to
     study the influence of imperfections in a Ru film on the behavior
     of H.

   * For the Ru/H system, a ReaxFF force field which reproduces
     structures and energies obtained from quantum-mechanical
     calculations was parametrized.

   * Molecular dynamics simulations have been performed with the newly
     developed force field to study the effect of tilt and twist grain
     boundaries on the overall diffusion behavior of H in Ru.

MgO.ff: (Mg/O)
   F. Fiesinger, D. Gaissmaier, M. van den Borg, J. Bessner, A.C.T.
   van Duin, and T. Jacob, *Development of a Mg/O ReaxFF Potential to
   describe the Passivation Processes in Magnesium-Ion Batteries*,
   Chem. Sus. Chem. 2023, 16, e202201821

   * A Mg/O ReaxFF force field potential was developed that enables
     large-scale simulations of Mg/O systems.

   * Insights into the ongoing passivation mechanism are provided by
     investigating the reaction processes of the Mg anode in an O2
     atmosphere.

LiSiC.ff: (Li/Si/C)
   S.B. Olou'ou Guifo, J.E. Mueller, D. van Duin, M.K. Talkhoncheh,
   and A.C.T. van Duin, *Development and Validation of a ReaxFF
   Reactive Force Field for Modeling Silicon-Carbon Composite Anode
   Materials in Lithium-Ion Batteries*, J. Phys. Chem. C, 2023, 127,
   2818-2834

   * A forcefield developed for SiC anode material for lithium-ion
     batteries.

NiAl.ff: (Ni/Al)
   W. Du, X. Fan, H. Li, D. Zhai, and Y, Liu, *Development of a Ni–Al
   reactive force field for Ni-based superalloy: revealing
   electrostatic effects on mechanical deformation*, J. Mater. Res.
   Technol. 2023, 24, 4454-4467

   * A forcefield developed for Ni-Al superalloys

CHONSSiGeGaAg.ff: (C/H/O/N/S/Si/Ge/Ga/Ag)
   F. Niefind, Q. Mao, N. Nayir, M. Kowalik, J.J. Ahn, A.J.
   Winchester, C. Dong, R.A. Maniyara, J.A. Robinson, A.C.T. van Duin,
   and S. Pookpanratana, *Watching (De)Intercalation of 2D metals in
   Epitaxial Graphene:  Insight to Role of Defects*, Small, 2023, 11,
   2306554

   * Study of de-intercalation of 2D Ag and Ga metals sandwiched
     between bilayer graphene and SiC.

CHOZn.ff: (C/H/O/Zn)
   S.S. Han, S.H. Choib, and A.C.T. van Duin, *Molecular dynamics
   simulations of stability of metal-organic frameworks against H2O
   using the ReaxFF reactive force field*, Chem. Commun. 2010, 46,
   5713-5715

   * Study of the hydrolysis reactions and water stability of MOFs

CHONBAlSiCl.ff: (C/H/O/N/B/Al/Si/Cl)
   N. Uene, T. Mabuchi, M. Zaitsu, S. Yasuhara, A.C.T. van Duin, and
   T. Tokumasu, *Reactive Force Field Molecular Dynamics Studies of
   the Initial Growth of Boron Nitride Using BCl3 and NH3 by Atomic
   Layer Deposition*, J. Phys. Chem. C, 2024, 128, 1075-1086

   * A new forcefield for atomic layer deposition of boron nitride
     thin film growth using BCl3 and NH3

IBrPbCs.ff: (I/Br/Pb/Cs)
   M. Pols, A.C.T. van Duin, S. Calero, and S. Tao, *Mixing I and Br
   in Inorganic Perovskites: Atomistic Insights from Reactive
   Molecular Dynamics Simulations*, J. Phys. Chem. C, 2024, 128,
   4111-4118

   * Extension of a CsPbI3 force-field

   * Optimized using ParAMS

   * Can accurately reproduce finite-temperature effects of the
     material, such as phase transitions between various bulk phases
     of the inorganic perovskites.

HOAlSiNaK.ff: (H/O/Al/Si/Na/K)
   Y. Zhang, X. Liu, A.C.T. van Duin, X. Lu, and E.J. Meijer,
   *Development and validation of a general-purpose ReaxFF reactive
   force field for earth material modeling*, J. Chem. Phys. 2024, 160,
   094103

   * Parametrized using DFT data

   * Intended for high temperature and pressure conditions

CHOMnLiFNSP.ff: (C/H/O/Mn/Li/F/N/S/P)
   M.K. Talkhoncheh, H. Ghods, M. Doosthosseini, J. Silberberg, I.
   Kyprianou, and A.C.T. van Duin, *Development of the ReaxFF Reactive
   Force Field for Li/Mn/O Battery Technology with Application to
   Design Self-Healing Cathode Electrolyte Interphase*, J. Phys. Chem.
   C, 2024, 128, 6538-6550

   * Derived from the Li/Mn/C/H/O force field by W.Y. Tsai, S.B.
     Pillai, K. Ganeshan, S. Saeed, Y. Gao, A.C.T. van Duin, V.
     Augustyn, and N. Balke, *Effect of Electrode/Electrolyte Coupling
     on Birnessite (δ-MnO2) Mechanical Response and Degradation*, ACS
     Appl. Mater. Interfaces, 2023, 15, 26120-26127

   * Parametrized using DFT data

CHOCrNiFLiNaK.ff: (C/H/O/Cr/Ni/F/Li/Na/K)
   H. Arkoub, S. Dwivedi, A.C.T. van Duin, and M. Jin, *A reactive
   force field approach to modeling corrosion of NiCr alloys in molten
   FLiNaK salts*, Appl. Surf. Sci. 2024, 655, 159627

   * The original paper describes systems used for force field
     training in detail

   * The Ni/Cr/F part was parametrized using small metal fluoride
     clusters and F on surface
