%0 Generic %A Vlugt, Thijs %A Van Huis, M. (Marijn) %A Lin, L.C. (Li-Chiang) %A Buijs, W.J. (Wim) %D 2016 %T Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands %U https://data.4tu.nl/articles/dataset/Input_data_supporting_Atomistic_understanding_of_cation_exchange_in_PbS_nanocrystals_using_simulations_with_pseudoligands/12704231/1 %R 10.4121/uuid:7100a209-2407-42ea-b6e0-dca5e821fc8d %K Engineering thermodynamics %K Molecular simulation %K Statistical mechanics %K Statistical thermodynamics %X 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 %I TU Delft