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PTEG-1, PP and N-DMBI atomistic force fields

dataset
posted on 30.09.2017 by Riccardo Alessandri, Siewert J. Marrink
GROMOS 53A6 based atomistic force field for the fullerene derivatives PTEG-1 and PP, and the small organic molecule used as dopant N-DMBI.

The provided files are in GROMACS format (see GROMACS manual in case of need).

For details on the atomistic force fields, please see the associated publication (and please cite it if you find these files useful for your work):

Enhancing doping efficiency by improving host-dopant miscibility for fullerene-based n-type thermoelectrics
L. Qiu, J. Liu, R. Alessandri, X. Qiu, M. Koopmans, R.W.A. Havenith, S.J. Marrink, R.C. Chiechi, L.J.A. Koster, J.C. Hummelen
Journal of Material Chemistry A, 2017, DOI: 10.1039/C7TA06609K

Funding

Netherlands Organisation for Scientific Research (NWO)

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