Parsa Habibi,
Thijs Vlugt,
Othonas A Moultos,
Poulumi Dey,
Version 1 of Dataset published 2022 via 4TU.ResearchData
This dataset contains sample simulation input files for running Density Functional Theory (DFT), Nudged Elastic Band (NEB) calculations and Born-Oppenheimer Molecular Dynamicss (BOMD) simulations on chemisorption of hydrogen in 2D boron-hydride and striped borophene. The VASP (5.3.5) software is used for these simulations. The directories contain README.txt files with a short explanation of the system.