Machine-learned force field for molecular dynamics simulations of nonequilibrium ammonia synthesis on iron catalysts

Recommended citation: Lele, A. D., Shi, Z., Khetan, S., Carter, E. A., Martirez, J. M. P., & Ju, Y. (2025). Machine-learned force field for molecular dynamics simulations of nonequilibrium ammonia synthesis on iron catalysts. The Journal of Physical Chemistry C, 129(10), 4937–4949.
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