| 查看: 506 | 回复: 3 | |||
| 当前主题已经存档。 | |||
yuxuan1976金虫 (小有名气)
|
[交流]
【求助】请问石墨烯激发态计算
|
||
|
请问大家石墨烯激发态可以用zindo算吗？ 谢谢！ |
回复此楼» 猜你喜欢
香港科技大学(广州)方超课题组招聘全奖博士
已经有0人回复
-
宁夏大学化学工程与技术专业招收博士研究生
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有156人回复
-
南京大学软物质计算模拟方向硕博连读/直博生招生
已经有0人回复
-
微纳hub，微纳加工的宝库
已经有0人回复
-
微纳加工里的 lift-off 工艺
已经有0人回复
-
博士生招生, 材料模拟方向，University of South Carolina
已经有0人回复
-
博士生招生, 材料模拟方向，University of South Carolina
已经有0人回复
-
美国杰克逊州立大学周剑歌教授的化学计算与AI实验室诚招博士后研究员
已经有3人回复
-
博士生招生, 材料模拟方向，University of South Carolina
已经有0人回复
-
博士生招生, 材料模拟方向，University of South Carolina
已经有0人回复
» 本主题相关商家推荐: (我也要在这里推广)
2楼2009-05-12 20:20:35
3楼2009-05-12 22:22:24
★
小木虫(金币+0.5):给个红包，谢谢回帖交流
小木虫(金币+0.5):给个红包，谢谢回帖交流
|
---------------------------- This is NOT true. for organic conjugated system phys. Rev. Lett. 2007, 98, 036404 J. Phys. Chem. A 106, 10 596 (2002). " ZINDO/SCI combined with Austin-Model-1-optimized geometry was found to be the best choice in predicting the low-lying excited states, even outperforming the most commonly applied first-principles timedependent density functional theory " for transition metal complex Journal of Organometallic Chemistry 635 (2001) 187–196 " This confirms that for these species[ruthenium diimine complexes], and probably for all non-solvatochromic species in general, INDO/S is a good model reproducing very well the results of the computationally much more demanding, but also more reliable TD-DFRT [Time-dependent density-functional response theory] calculations. " for fullerene containing systems: J. Phys. Chem. A, 2006, 110 (30), pp 9459–9468 " In particular, the ZINDO Hamiltonian has been successfully applied to the calculation of the absorption spectra of a large number of fullerene derivatives (see ref 3 and references therein). " |
4楼2009-06-24 22:42:37
50