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[会议论文] 作者：Fu-Quan Bai,
来源：第十二届全国计算(机)化学学术会议 年份：2013
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[会议论文] 作者：Fu-Quan Bai,
来源：第十二届全国计算(机)化学学术会议 年份：2013
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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...
[会议论文] 作者：Fu-Quan Bai,Hong-Xing Zhang,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
This work is to theoretically design four novel Ir(Ⅲ) complexes possessing the unique PPh2 unit substituted by the pyrazolate moiety....
Phosphorescent Ir(Ⅲ)complexes bearing the cyclometalated PPh2 units:TD/TD-DFT investigation of charg
[会议论文] 作者：Fu-Quan Bai,Hong-Xing Zhang,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
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Theoretical Studies of W-doping in TiO2 (101) films to enhance charge transfer in dye sensitized sol
[会议论文] 作者：Li Hao,Fu-Quan Bai,Hong-Xing-Zhang,
来源：第十二届全国计算(机)化学学术会议 年份：2013
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Theoretical Studies of W-doping in TiO2 (101) films to enhance charge transfer in dye sensitized sol
[会议论文] 作者：Li Hao,Fu-Quan Bai,Hong-Xing-Zhang,
来源：第十二届全国计算(机)化学学术会议 年份：2013
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[会议论文] 作者：Jian WANG,Fu-Quan BAI,Hong-Xing ZHANG,
来源：第十二届全国量子化学会议 年份：2014
Solar energy,in theory,should be the answer to all our energy problems.It became the truth since Prof.Gr(a)tzel invented the third generation of solar cell,...
A DFT Exploration on Organic Dye with Iodide Ion: Spectroscopic Properties during the Redox Reaction
[会议论文] 作者：Mo Xie,Fu-Quan Bai,Hong-Xing Zhang,
来源：第十二届全国计算(机)化学学术会议 年份：2013
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Theoretical analysis on molecular magnetic properties of heteroporphyins and N-confused heteroporphy
[会议论文] 作者：Wei Wei,Fu-Quan Bai,Hong-Xing Zhang,
来源：第十一届全国计算(机)化学学术会议 年份：2011
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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...
Theoretical analysis on molecular magnetic properties of heteroporphyins and N-confused heteroporphy
[会议论文] 作者：Wei Wei,Fu-Quan Bai,Hong-Xing Zhang,
来源：第十一届全国计算(机)化学学术会议 年份：2011
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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....
[会议论文] 作者：Shi-Ping Wang,Fu-Quan Bai,Hong-Xing Zhang,
来源：2019中国化学会第十五届全国计算(机)化学学术会议 年份：2019
Graphene have unique properties which are benefit to OLED materials,but no research show it has positive effect to emissive layer previously.Here we report that graphene quantum dot with different sha...
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....
[期刊论文] 作者：Rui Zhang,Wei Jian,Zhao-Di Yang,Fu-Quan Bai,
来源：中国化学快报（英文版） 年份：2020
Constructing heterostructures by combining COFs and TMD is a new strategy to design efficient photocatalysts for CO2 reduction reaction (CO2RR) due to their goo...
Enhancing electron injection in dye-sensitized solar cell by adopting W6+doping TiO2 films:A theoret
[会议论文] 作者：Li Hao,Fu-Quan Bai,Mo Xie,Hong-Xing Zhang,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
...
[会议论文] 作者：Zhi-Xiang Zhang,Fu-Quan Bai,Li Li,Hong-Xing Zhang,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
...
Enhancing electron injection in dye-sensitized solar cell by adopting W6+doping TiO2 films:A theoret
[会议论文] 作者：Li Hao,Fu-Quan Bai,Mo Xie,Hong-Xing Zhang,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
As a donor type dopant,W6+was found shift the conduction band edge positively and influenced the electron injection process....
Theoretical Insight on the Structure-property relationship studies on ternary hybrid perovskite mate
[会议论文] 作者：Wei Jian,Hui-Cong Li,Hong-Xing Zhang,Fu-Quan Bai,
来源：第七届新型太阳能电池材料科学与技术学术研讨会 年份：2020
Perovskite is attractive one of the most widely studied optical functional materials at present....
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