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 2025.1, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://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