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Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study 期刊论文
JOURNAL OF MOLECULAR MODELING, 2015, 卷号: 21, 期号: 11, 页码: 297
作者:  Chitumalla, RK;  Lim, MH;  Gao XF(高兴发);  Gao, XF;  Jang, J
Adobe PDF(992Kb)  |  收藏  |  浏览/下载:6/0  |  提交时间:2016/04/18
Croconate  DSSC  TiO2  Adsorption  DFT/TDDFT  Periodic DFT  
High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study 期刊论文
JOURNAL OF MOLECULAR MODELING, 2013, 卷号: 19, 期号: 8, 页码: 3077-3086
作者:  王聪芝;Wang, CZ;  Zhang, XH;  Bai, Y;  Gao, FX;  Li, QS
Adobe PDF(533Kb)  |  收藏  |  浏览/下载:8/1  |  提交时间:2016/04/08
Cyclopentadienyliron chloride  Density functional theory  High-spin  Iron