This is a set of 162328 gold-platinum (AuPt) nanoparticle FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimised (fully relaxed) using molecular dynamics with an em
We investigate step-wise reduction of graphene /graphite oxides using reactive molecular dynamics simulations. The visualized molecular configurations exemplify how the reduction occurs at elevated te
The uploaded data include raw data of experimental FTIR, XPS, M-H and theoretical molecule and cell structure, electron density, TDOS, PDOS, energy difference for the manuscript "Electronic structure
The dataset contains input files for molecular dynamics (MD) simulations of free standing monolayer graphene, as well as examples of MD traces at room temperature. The zip file contains two folde
