Ab initio umbrella sampling of an iodide ion at the aqueous graphene interface
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Ab initio molecular dynamics trajectories obtained with umbrella sampling of an iodide ion at the aqueous graphene interface, where in each trajectory the ion is at a different height from the graphene sheet. This repository contains supplementary data supporting the findings of the paper: L. Joly, R. H. Meissner, M. Iannuzzi, G. Tocci, "Osmotic Transport at the Aqueous Graphene and hBN Interfaces: Scaling Laws from a Unified, First-Principles Description", ACS Nano, 15, 9, 15249–15258 (2021)
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Zenodo创建时间：
2022-08-04
