most citedBuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network / Molecular Mechanics Simulations

50 citations · 50 across the 1 of their papers we have counts for

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1 paper

physics.chem-ph2021★ 50 cited

BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network / Molecular Mechanics Simulations

Bettina Lier, Peter Poliak, Philipp Marquetand +2

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. However, they require the partitioning of a system…