Data

Input and selected output files for simulations of sunset yellow dimers

Curtin University
Carter, Damien J ; Raiteri, Paolo ; Rohl, Andrew L
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.4225/06/4ED6B979EBGE6&rft.title=Input and selected output files for simulations of sunset yellow dimers&rft.identifier=10.4225/06/4ED6B979EBGE6&rft.publisher=Curtin University&rft.description=Key input files for SIESTA, GULP and LAMMPS simulations of the structures and dynamics of sunset yellow (disodium 6-hydroxy–5-[(4-sulfophenyl)azo]–2-naphthalenesulfonate) dimers, along with selected output files.&rft.creator=Carter, Damien J &rft.creator=Raiteri, Paolo &rft.creator=Rohl, Andrew L &rft.date=2014&rft.relation=http://dx.doi.org/10.1021/cg500752x&rft_rights=CC BY 3.0 AU http://creativecommons.org/licenses/by/3.0/au/deed.en&rft_subject=Theoretical and Computational Chemistry not elsewhere classified&rft_subject=CHEMICAL SCIENCES&rft_subject=THEORETICAL AND COMPUTATIONAL CHEMISTRY&rft_place=Bentley, Western Australia&rft.type=dataset&rft.language=English Access the data
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Brief description

Key input files for SIESTA, GULP and LAMMPS simulations of the structures and dynamics of sunset yellow (disodium 6-hydroxy–5-[(4-sulfophenyl)azo]–2-naphthalenesulfonate) dimers, along with selected output files.

Created: 2014-06-09

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Chemical Sciences | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified |

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