most citedConstant Chemical Potential-Quantum Mechanical-Molecular Dynamics simulations of the Graphene-electrolyte double layer

20 citations · 20 across the 2 of their papers we have counts for

collaborators

2 papers

cond-mat.mtrl-sci2022★ 20 cited

Constant Chemical Potential-Quantum Mechanical-Molecular Dynamics simulations of the Graphene-electrolyte double layer

Nicodemo Di Pasquale, Aaron R. Finney, Joshua Elliott +2

We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (CMD), combined with QMMD calc…

physics.comp-ph2021

Dynamically polarisable force-fields for surface simulations via multi-output classification Neural Networks

Nicodemo Di Pasquale, Joshua D. Elliott, Panagiotis Hadjidoukas +1

We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework t…