PTEG-1, PP and N-DMBI atomistic force fields
收藏Figshare2017-09-30 更新2026-04-08 收录
下载链接：
https://figshare.com/articles/dataset/PTEG-1_PP_and_N-DMBI_atomistic_force_fields/5458144/1
下载链接
链接失效反馈官方服务：
资源简介：
GROMOS 53A6 based atomistic force field for the fullerene derivatives PTEG-1 and PP, and the small organic molecule used as dopant N-DMBI.<br>The provided files are in GROMACS format (see GROMACS manual in case of need).<br>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):<b><br></b><b>Enhancing doping efficiency by improving host-dopant miscibility for fullerene-based n-type thermoelectrics </b>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<i>Journal of Material Chemistry A</i>, 2017, DOI: 10.1039/C7TA06609K
提供机构：
Siewert J. Marrink
创建时间：
2017-09-30
