cff-version: 1.2.0
abstract: "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."
authors:
  - family-names: Habibi
    given-names: Parsa
    orcid: "https://orcid.org/0000-0002-7185-0788"
  - family-names: Vlugt
    given-names: Thijs
    orcid: "https://orcid.org/0000-0003-3059-8712"
  - family-names: A Moultos
    given-names: Othonas
  - family-names: Dey
    given-names: Poulumi
title: "Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study""
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/19391960.v1
license: CC0
date-released: 2022-03-22