Simulating Catalysis: Multiscale Embedding Of Machine Learning Potentials

Van der Kamp, Marc W (Principal Investigator)

School of Biochemistry

1 Article (Academic Journal)

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2024
emle-engine: A Flexible Electrostatic Machine Learning Embedding Package for Multiscale Molecular Dynamics Simulations
Zinovjev, K., Hedges, L. O., Montagud Andreu, R., Woods, C., Tuñón, I. & van der Kamp, M. W., 11 Jun 2024, In: Journal of Chemical Theory and Computation. 20, 11, p. 4514-4522 9 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-review

Open Access