cff-version: 1.2.0
abstract: "Atomistic understanding of cation exchange in PbS nanocrystals
using simulations with pseudoligands,  Z. Fan, L-C. Lin, W. Buijs, T.J.H. Vlugt, M.A. van Huis
Nature Communications, doi:10.1038/ncomms11503 
Sample input files for a MD simulation of 4.7-nm PbS NC in psuedoligands at 550K.
Simulations were performed using the LAMMPS code (version 01Nov13).
LAMMPS can de downloaded from: http://lammps.sandia.gov"
authors:
  - family-names: Vlugt
    given-names: Thijs
    orcid: "https://orcid.org/0000-0003-3059-8712"
  - family-names: Van Huis
    given-names: M. (Marijn)
  - family-names: Lin
    given-names: L.C. (Li-Chiang)
    orcid: "https://orcid.org/0000-0002-2821-9501"
  - family-names: Buijs
    given-names: W.J. (Wim)
    orcid: "https://orcid.org/0000-0003-3273-5063"
title: "Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/uuid:7100a209-2407-42ea-b6e0-dca5e821fc8d
license: 4TU General Terms of Use
date-released: 2016-04-20