PTEG-1, PP and N-DMBI atomistic force fields
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https://figshare.com/articles/dataset/PTEG-1_PP_and_N-DMBI_atomistic_force_fields/5458144
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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
本数据集提供基于GROMOS 53A6的全原子力场（atomistic force field），适用于富勒烯衍生物PTEG-1、PP以及用作掺杂剂（dopant）的小分子有机化合物N-DMBI。<br>所提供的文件采用GROMACS格式，如需查阅相关说明，请参考GROMACS官方手册。<br>关于该全原子力场的详细信息，请参阅相关研究论文；若本数据集文件对你的研究工作有所帮助，请引用该文献：<br><b>《基于富勒烯的n型热电材料：通过改善主体与掺杂剂的混溶性提升掺杂效率》</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>《材料化学A辑（Journal of Materials Chemistry A）》</i>, 2017, DOI: 10.1039/C7TA06609K
提供机构：
figshare
创建时间：
2017-09-30
