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Theoretical Investigation of the Mechanism of Photochemical Ligand Ejection in Transition Metal Comp
[会议论文] 作者：Fu-Quan Bai,
来源：中国化学会第14 届全国计算(机)化学学术会议暨分子模拟国际论坛 年份：2017
Second-and third-row transition-metal elements(e.g.Re,Ru,Os,and Ir) have attracted enormous interest due to their attractive photo-physical properties that make them potentially amenable to applicatio...
Theoretical analysis of the conformational transformation mechanism of spiropyran:effects of charged
[会议论文] 作者：Pi-Xia Wang,Fu-Quan Bai,Zhi-Xiang Zhang,
来源：第十三届全国量子化学会议 年份：2017
Besides the photochromism isomerization,the impact of the electrochemical conditions on the spiropyran/merocyanine(SP/MC)isomerization process is also getti...
A Density Functional Theory Study of Oxygen Vacancy Formation at the(111)Surface of γ-Fe2O3 and(0001
[会议论文] 作者：Wei Jian,Fu-quan Bai,Zhang Hong-Xing,
来源：中国化学会第14 届全国计算(机)化学学术会议暨分子模拟国际论坛 年份：2017
Oxygen Vacancy Formation at the(111)Surface of γ-Fe2O3 and(0001)Surface of α-Fe2O3 has been investigated using density functional theory....
Theoretical analysis of the conformational transformation mechanism of spiropyran:effects of charged
[会议论文] 作者：Pi-Xia Wang,Fu-Quan Bai,Zhi-Xiang Zhang,
来源：第十三届全国量子化学会议 年份：2017
Besides the photochromism isomerization,the impact of the electrochemical conditions on the spiropyran/merocyanine(SP/MC)isomerization process is also getting more and more attention....
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