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physics.chem-ph2022★ 92 cited
ELECTRODE: An electrochemistry package for atomistic simulations
Ludwig J. V. Ahrens-Iwers, Mathijs Janssen, Shern R. Tee +1
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been succ…
cond-mat.mtrl-sci2022★ 2 cited
Fully Periodic, Computationally Efficient Constant Potential Molecular Dynamics Simulations of Ionic Liquid Supercapacitors
Shern R. Tee, Debra J. Searles
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to mode…