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Optimization of ReaxFF parameters for the $\mathrm{Mo-S}$ system using random optimization and coordinate search

Ravichandran, Arun et al.
arXiv (OAI Expanded) · Papers
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ReaxFF is a molecular dynamics method that can be considered a good approximation to quantum methods for investigating reactive molecular systems consisting of ten thousand to one hundred thousand atoms. While ReaxFF is usually a much faster alternative to quantum methods, the force field consists o
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