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- Schreiner, Eduard, et al. Show all 6 Authors
- The Journal of Physical Chemistry C 2016 v.120 no.20 pp. 10849-10856
- field methods; gases; physical chemistry
- ... In this paper we present a powerful extension of the reactive force field method ReaxFF, which we call ReaxFF⁺. It combines the charge equilibrium scheme with the bond order principle. The main advantage of this procedure is the correct distinction and description of covalent and ionic bonds. It allows reactive molecular dynamic simulations in ionic gases and liquids. To demonstrate the accuracy o ...