Ab initio umbrella sampling of an iodide ion at the aqueous graphene interface
收藏Mendeley Data2024-05-10 更新2024-06-27 收录
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https://zenodo.org/records/6962718
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资源简介：
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). DOI: 10.1021/acsnano.1c05931
创建时间：
2023-06-28
