TY - DATA
T1 - Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands
PY - 2016/04/20
AU - Thijs Vlugt
AU - M. (Marijn) Van Huis
AU - L.C. (Li-Chiang) Lin
AU - W.J. (Wim) Buijs
UR - https://data.4tu.nl/articles/dataset/Input_data_supporting_Atomistic_understanding_of_cation_exchange_in_PbS_nanocrystals_using_simulations_with_pseudoligands/12704231/1
DO - 10.4121/uuid:7100a209-2407-42ea-b6e0-dca5e821fc8d
KW - Engineering thermodynamics
KW - Molecular simulation
KW - Statistical mechanics
KW - Statistical thermodynamics
N2 - 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
ER -