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LEARNING MATTER

Effect of framework composition and NH3 on the diffusion of Cu+ in Cu-CHA catalysts predicted by machine-learning accelerated molecular dynamics

Submitted by kpg@mit.edu on Fri, 2023-05-26 16:09

kpg@mit.edu's picture
R. Millan, Bello-Jurado, E., Moliner, M., Boronat, M., and Gómez-Bombarelli, R., “Effect of framework composition and NH3 on the diffusion of Cu+ in Cu-CHA catalysts predicted by machine-learning accelerated molecular dynamics”, arXiv:2305.12896, 2023.
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