Required Citations
******************

When you publish results in the scientific literature that were
obtained with programs of the Amsterdam Modeling Suite, you are
required to include references to the program package with the
appropriate release number, and a few key publications.


General References
==================

1. A.C.T. van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard,
   *ReaxFF: A reactive force field for hydrocarbons*,  Journal of
   Physical Chemistry A 105, 9396-9409 (2001)

2. K. Chenoweth, A.C.T. van Duin, and W.A. Goddard,  *ReaxFF reactive
   force field for molecular dynamics simulations of hydrocarbon
   oxidation*,  Journal of Physical Chemistry A 112, 1040-1053 (2008)

3. E.J. Baerends, N.F. Aguirre, N.D. Austin, J. Autschbach, F.M.
   Bickelhaupt, R. Bulo, C. Cappelli, A.C.T. van Duin, F. Egidi, C.
   Fonseca Guerra, A. Förster, M. Franchini, T.P.M. Goumans, T. Heine,
   M. Hellström, C.R. Jacob, L. Jensen, M.V. Krykunov, E. van Lenthe,
   A. Michalak, M. Mitoraj, J. Neugebauer, V.P. Nicu, P.H.T.
   Philipsen, H. Ramanantoanina, R. Rüger, G. Schreckenbach, M.
   Stener, M. Swart, J.M. Thijssen, T. Trnka, L. Visscher, A.L.
   Yakovlev, S.J.A. van Gisbergen, *The Amsterdam Modeling Suite*,
   Journal of Chemical Physics 162, 162501 (2025)

4. ReaxFF 2026.1, SCM, Theoretical Chemistry, Vrije Universiteit,
   Amsterdam, The Netherlands,  https://www.scm.com Optionally, you
   may add the following list of authors and contributors: A.C.T. van
   Duin, W.A. Goddard, M.M. Islam, H. van Schoot, T. Trnka, A.L.
   Yakovlev

5. Cite the reference for the force field file.

See also the citations for the AMS Driver.

Many examples of ReaxFF applications can be found on  Prof. van Duin's
publication list.


Special ReaxFF features
=======================

ACKS2
   T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier,
   *ACKS2: Atom-Condensed Kohn-Sham DFT Approximated to Second Order*
   J. Chem. Phys. 138, 074108 (2013)

eReaxFF
   M.M. Islam, G. Kolesov, T. Verstraelen, E. Kaxiras, A.C.T. van
   Duin, *eReaxFF: A Pseudoclassical Treatment of Explicit Electrons
   within Reactive Force Field Simulations*, J. Chem.Theory Comput 12,
   3463 (2016)

Reaction Event Detection (ChemTraYzer)
   M. Döntgen, M.-D. Przybylski-Freund, L.C. Kröger, W.A. Kopp, A.E.
   Ismail, K. Leonhard Automated Discovery of Reaction Pathways, Rate
   Constants, and Transition States Using Reactive Molecular Dynamics
   Simulations  J. Chem.Theory Comput., 11 (6), 2517–2524, 2015
