Vlugt, Thijs; Van Huis, M. (Marijn); Lin, L.C. (Li-Chiang); Buijs, W.J. (Wim) (2016): Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/uuid:7100a209-2407-42ea-b6e0-dca5e821fc8d

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• Physical Chemistry (incl. Structural)
• Theoretical and Computational Chemistry

Engineering thermodynamics, Molecular simulation, Statistical mechanics, Statistical thermodynamics

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by Thijs Vlugt , M. (Marijn) Van Huis , L.C. (Li-Chiang) Lin , W.J. (Wim) Buijs

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

• 2016-04-20 first online, published, posted

TU Delft

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• https://doi.org/10.1038/ncomms11503
• http://lammps.sandia.gov

TU Delft, Faculty of Mechanical, Maritime and Materials Engineering