Models of MnO2 nanoparticles, with full atomistic detail, have been generated using a simulated amorphization and recrystallization strategy. In particular, a 25,000-atom “cube” of MnO2 was amorphized
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
All input files for the calculations on the Energetics and Electronic Structures of Perylene Confined in Carbon Nanotubes. The input files are in the format which is suitable for the STATE program pac
This is a set of 4000 gold (Au) nanoparticle FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized (fully relaxed) using molecular dynamics with an embedded atom (
