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

2017-09-30T06:27:39Z (GMT) 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.<div><br></div><div>The provided files are in GROMACS format (see GROMACS manual in case of need).</div><div><br></div><div>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):</div><div><b><br></b></div><div><b>Enhancing doping efficiency by improving host-dopant miscibility for fullerene-based n-type thermoelectrics </b></div><div>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</div><div><i>Journal of Material Chemistry A</i>, 2017, DOI: 10.1039/C7TA06609K</div>