DatasetInput data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands

?titleInput data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands
?creatororcidVlugt, T.J.H. (Thijs)
?creatororcidFan, Z. (Zhaochuan)
?creatorVan Huis, M. (Marijn)
?creatororcidLin, L.C. (Li-Chiang)
?creatororcidBuijs, W.J. (Wim)
?contributorTU Delft, Faculty of Mechanical, Maritime and Materials Engineering
?date accepted2016-04-20
?date created2016
?date published2016
?description
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
?languageen
?publisherTU Delft
?subjectEngineering thermodynamics ● Molecular simulation ● Statistical mechanics ● Statistical thermodynamics
? ▲ in collection
?related publicationnew windowAtomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands (Nature Communications, 2016)
?uses softwarenew windowlammps.sandia.gov
DATA
MD5: b478ba5b32d4d19e75a0c8b859478434size: 238398 (233 kB)
ce-19-4-2016.tar.bz2 (application/x-bzip2)
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