Ab initio umbrella sampling of an iodide ion at the aqueous graphene interface

<p>Ab initio molecular dynamics trajectories obtained with&nbsp;umbrella sampling of an iodide ion at the aqueous graphene interface, where in each trajectory the ion is at a different height&nbsp;from the graphene sheet.</p> <p>This repository contains supplementary data supporting the findings of the paper:</p> <p>L. Joly, R. H. Meissner, M. Iannuzzi, G. Tocci, &quot;Osmotic Transport at the Aqueous Graphene and hBN Interfaces: Scaling Laws from a Unified, First-Principles Description&quot;, ACS Nano, 15, 9, 15249&ndash;15258 (2021).&nbsp;DOI: 10.1021/acsnano.1c05931</p>