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1

Efficiency difference between furan- and thiophene-based D–π–A dyes in DSSCs explained by theoretical calculations

Jin, Xingyi, Sun, Libo, Li, Dongyuan, Wang, Cheng-Long, Bai, Fu-Quan

Journal:

Year:

2018

Language:

english

File:

PDF, 655 KB

english, 2018

2

Crystal phase effect of iron oxides on the aerobic oxidative coupling of alcohols and amines under mild conditions: A combined experimental and theoretical study

Geng, Longlong, Jian, Wei, Jing, Pei, Zhang, Wenxiang, Yan, Wenfu, Bai, Fu-Quan, Liu, Gang

Journal:

Journal of Catalysis

Year:

2019

Language:

english

File:

PDF, 1.75 MB

english, 2019

3

Atomic Modulation of FeCo-Nitrogen-Carbon Bifunctional Oxygen Electrodes for Rechargeable and Flexible All-Solid-State Zinc-Air Battery

Su, Chang-Yuan, Cheng, Hui, Li, Wei, Liu, Zhao-Qing, Li, Nan, Hou, Zhufeng, Bai, Fu-Quan, Zhang, Hong-Xing, Ma, Tian-Yi

Journal:

Advanced Energy Materials

Year:

2017

Language:

english

File:

PDF, 4.49 MB

english, 2017

4

Zinc-Air Batteries: Atomic Modulation of FeCo-Nitrogen-Carbon Bifunctional Oxygen Electrodes for Rechargeable and Flexible All-Solid-State Zinc-Air Battery (Adv. Energy Mater. 13/2017)

Su, Chang-Yuan, Cheng, Hui, Li, Wei, Liu, Zhao-Qing, Li, Nan, Hou, Zhufeng, Bai, Fu-Quan, Zhang, Hong-Xing, Ma, Tian-Yi

Journal:

Advanced Energy Materials

Year:

2017

File:

PDF, 34.26 MB

2017

5

TD-DFT investigation of electronic structures, photophysical properties and the theoretical design of OLEDs based on phosphorescent Ir(III) complexes bearing the non-π electron-conjugated carbene ligand

Cao, Qi, Xie, Zai-Feng, Wang, Jing, Tian, Zhao-Shuo, Bai, Fu-Quan

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 814 KB

english, 2012

6

Promising pyridinium ylide based anchors towards high-efficiency dyes for dye-sensitized solar cells applications: Insights from theoretical investigations

Lu, Teng-Fei, Li, Wei, Chen, Jie, Tang, Jianfeng, Bai, Fu-Quan, Zhang, Hong-Xing

Journal:

Electrochimica Acta

Year:

2018

Language:

english

File:

PDF, 2.11 MB

english, 2018

7

SAE Technical Paper Series [SAE International International Congress & Exposition - (FEB. 24, 1997)] SAE Technical Paper Series - Transient Flow Characteristics Inside the Catalytic Converter of a Firing Gasoline Engine

Zhao, Fu-Quan, Bai, Ling, Liu, Yi, Chue, Tsan-Hai, Lai, Ming-Chia

Year:

1997

Language:

english

File:

PDF, 1.27 MB

english, 1997

8

Theoretical study on thermal cis-to-trans isomerization of BF2-coordinated azo compounds of the para-substitution with electron donating groups

Wang, Yong-Peng, Zhang, Zhi-Xiang, Xie, Miao, Bai, Fu-Quan, Wang, Pi-Xia, Zhang, Hong-Xing

Journal:

Dyes and Pigments

Year:

2016

Language:

english

File:

PDF, 1.39 MB

english, 2016

9

Theoretical and experimental study on intramolecular charge-transfer in symmetric bi-1,3,4-oxadiazole derivatives

Wang, Haitao, Liu, Huimin, Bai, Fu-Quan, Qu, Songnan, Jia, Xiaoshi, Ran, Xia, Chen, Fangyi, Bai, Binglian, Zhao, Chengxiao, Liu, Zibai, Zhang, Hong-Xing, Li, Min

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2015

Language:

english

File:

PDF, 1003 KB

english, 2015

10

Theoretical Understanding of Ruthenium(II) Based Fluoride Sensor Derived from 4,5-Bis(benzimidazol-2-yl)imidazole (H 3 ImBzim) and Bipyridine: Electronic Structure and Binding Nature

Wang, Jian, Bai, Fu-Quan, Xia, Bao-Hui, Sun, Lei, Zhang, Hong-Xing

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.37 MB

english, 2011

11

Theoretical design of porphyrin dyes with electron-deficit heterocycles towards near-IR light sensitization in dye-sensitized solar cells

Li, Wei, Ren, Wenhui, Chen, Zhi, Lu, Teng-Fei, Deng, Lei, Tang, Jianfeng, Zhang, Xingming, Wang, Liang, Bai, Fu-Quan

Journal:

Year:

2019

Language:

english

File:

PDF, 2.25 MB

english, 2019

12

Theoretical design of porphyrin dyes with electron-deficit heterocycles towards near-IR light sensitization in dye-sensitized solar cells

Li, Wei, Ren, Wenhui, Chen, Zhi, Lu, Teng-Fei, Deng, Lei, Tang, Jianfeng, Zhang, Xingming, Wang, Liang, Bai, Fu-Quan

Journal:

Year:

2019

File:

PDF, 2.25 MB

2019

13

Dihydrogen bond in C 2 H 4− n Cl n ··· NaH ( n = 0, 1, 2, 3) complexes: a b initio , AIM and NBO studies

Feng, Lu, Bai, Fu-Quan, Wu, Yang, Zhang, Hong-Xing

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 480 KB

english, 2011

14

Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells

Jin, Xingyi, Li, Dongyuan, Sun, Libo, Wang, Cheng-Long, Bai, Fu-Quan

Journal:

Year:

2018

Language:

english

File:

PDF, 815 KB

english, 2018

15

Planar amine-based dye features the rigidified O-bridged dithiophene π-spacer: A potential high-efficiency sensitizer for dye-sensitized solar cells application

Li, Wei, Bai, Fu-Quan, Chen, Jie, Wang, Jian, Zhang, Hong-Xing

Journal:

Journal of Power Sources

Year:

2015

Language:

english

File:

PDF, 2.72 MB

english, 2015

16

DFT/TDDFT investigation of the electronic structures and optoelectronic properties of phosphorescent iridium (III) complexes with non-conjugated cyclometalated carbene ligands

Xie, Zai-Feng, Bai, Fu-Quan, Wang, Jian, Zhang, Hong-Xing

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 1.82 MB

english, 2011

17

Effect of different topological structures (D-π-D and D-π-A-π-D) on the optoelectronic properties of benzo[2,1-B:3,4-B́]dithiophene based donor molecules toward organic solar cells

Bibi, Shamsa, Shafiq-ur-Rehman,, Jia, Ran, Zhang, Hong-Xing, Bai, Fu-Quan

Journal:

Year:

2019

Language:

english

File:

PDF, 2.86 MB

english, 2019

18

ChemInform Abstract: Enamine—Metal Lewis Acid Bifunctional Catalysis: Application to Direct Asymmetric Aldol Reaction of Ketones.

Zhenghu Xu, Philias Daka, Ilya Budik, Hong Wang, Fu-Quan Bai, Hong-Xing Zhang

Journal:

Year:

2010

File:

PDF, 57 KB

2010

19

Theoretical studies on the structures and spectroscopic properties of rhenium(I) acetylide diimine complexes

Guang-Jin Zhao, Xin Zhou, Tao Liu, Qing-Chuan Zheng, Fu-Quan Bai, Hong-Xing Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 814 KB

english, 2008

20

Theoretical investigation of NˆCˆN-coordinated Pt(II) and Pd(II) complexes for long-lived two-photon photodynamic therapy

Liu, Ying-Tao, Li, Yan-Rong, Wang, Xin, Bai, Fu-Quan

Journal:

Dyes and Pigments

Year:

2017

Language:

english

File:

PDF, 805 KB

english, 2017

21

The role of intermolecular interactions in molecular packing of alkoxy substituted bis-1,3,4-oxadiazole derivatives

Chen, Fangyi, Wang, Yu, Zhang, Wanxi, Tian, Taiji, Bai, Binglian, Wang, Haitao, Bai, Fu-Quan, Li, Min

Journal:

Crystal Growth & Design

Year:

2019

Language:

english

File:

PDF, 1.65 MB

english, 2019

22

DFT and TD-DFT study on the electronic structures and phosphorescent properties of 6-phenyl-2,2′-bipyridine tridentate iridium(iii) complexes and their isomer

Bai, Fu-Quan, Wang, Jian, Xia, Bao-Hui, Pan, Qing-Jiang, Zhang, Hong-Xing

Journal:

Dalton Transactions

Year:

2012

Language:

english

File:

PDF, 737 KB

english, 2012

23

New Zn 2+ coordination polymers constructed from acylhydrazidate molecules: synthesis and structural characterization

Wang, Yan-Ning, Li, Guang-Hua, Bai, Fu-Quan, Yu, Jie-Hui, Xu, Ji-Qing

Journal:

Dalton Transactions

Year:

2014

Language:

english

File:

PDF, 3.09 MB

english, 2014

24

The role of intermolecular interactions in molecular packing of alkoxy substituted bis-1,3,4-oxadiazole derivatives

Chen, Fangyi, Wang, Yu, Zhang, Wanxi, Tian, Taiji, Bai, Binglian, Wang, Haitao, Bai, Fu-Quan, Li, Min

Journal:

Crystal Growth & Design

Year:

2019

File:

PDF, 1.65 MB

2019

25

How does the porphyrin-like vacancy affect the spectral properties of graphene quantum dots? A theoretical study

Li, Hui-Cong, Jian, Wei, Li, Yuan, Jia, Ran, Wang, Jian, Zhao, Guang-jin, Bai, Fu-Quan, Zhang, Hong-Xing

Journal:

Journal of Physics Condensed Matter

Year:

2019

File:

PDF, 635 KB

2019

26

Theoretical investigation on the photophysical properties of N-heterocyclic carbene iridium (III) complexes (fpmb)xIr(bptz)3-x (x = 1−2)

Qi Cao, Jing Wang, Zhao-Shuo Tian, Zai-Feng Xie, Fu-Quan Bai

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 1.20 MB

english, 2012

27

Theoretical investigation and design of high-efficiency dithiafulvenyl-based sensitizers for dye-sensitized solar cells: the impacts of elongating π-spacers and rigidifying dithiophene

Li, Wei, Wang, Jian, Chen, Jie, Bai, Fu-Quan, Zhang, Hong-Xing

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.95 MB

english, 2014

28

Computational study on zinc porphyrin analogs for use in dye-sensitized solar cells

Xia, Hong-Qiang, Chen, Jie, Bai, Fu-Quan, Zhang, Hong-Xing

Journal:

Journal of Porphyrins and Phthalocyanines

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

29

Theoretical studies of electronic and optical properties of the triphenylamine-based organic dyes with diketopyrrolopyrrole chromophore

Xia, Hong-Qiang, Wang, Jian, Bai, Fu-Quan, Zhang, Hong-Xing

Journal:

Dyes and Pigments

Year:

2015

Language:

english

File:

PDF, 1.94 MB

english, 2015

30

Experimental and theoretical study on molecular aggregation and its effect on the photo-physical properties of the mesogenic bi-1,3,4-thiadiazole derivative

Wang, Haitao, Bai, Fu-Quan, Liu, Huimin, Bai, Binglian, Ran, Xia, Qu, Songnan, Shi, Jianhua, Xie, Dajun, Li, Hui-Ying, Li, Min, Zhang, Hong-Xing

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.36 MB

english, 2011

31

New monoacylhydrazidate-coordinated Mn2+ and Pb2+ compounds

Jin, Juan, Bai, Fu-Quan, Jia, Ming-Jun, Yu, Jie-Hui, Xu, Ji-Qing

Journal:

Dalton Transactions

Year:

2012

Language:

english

File:

PDF, 3.10 MB

english, 2012

32

Quaternary ammonium hydroxide as a metal-free and halogen-free catalyst for the synthesis of cyclic carbonates from epoxides and carbon dioxide

Ema, Tadashi, Fukuhara, Kazuki, Sakai, Takashi, Ohbo, Masaki, Bai, Fu-Quan, Hasegawa, Jun-ya

Journal:

Catalysis Science & Technology

Year:

2015

Language:

english

File:

PDF, 3.28 MB

english, 2015

33

Strategies on Cyclometalating Ligand Substitution of Several Ir(III) Complexes: Theoretical Investigation of Different Molecular Behaviors

Wang, Yu, Wang, Jian, Zhang, Hong-Xing, Szilágyi, Imre Miklós, Bai, Fu-Quan

Journal:

Organometallics

Year:

2018

Language:

english

File:

PDF, 2.26 MB

english, 2018

34

How does graphene enhance the photoelectric conversion efficiency of dye sensitized solar cells? An insight from a theoretical perspective

Xi, Jian-Ying, Jia, Ran, Li, Wei, Wang, Jian, Bai, Fu-Quan, Eglitis, Roberts I., Zhang, Hong-Xing

Journal:

Journal of Materials Chemistry A

Year:

2019

Language:

english

File:

PDF, 7.14 MB

english, 2019

35

The induced current strengths and aromatic pathways of heteroporphyrins and their antiaromatic derivatives

Ren, Jie, Bai, Fu-Quan, Zhang, Hong-Xing

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 587 KB

english, 2015

36

Theoretical Studies of Heteroatom-Doping in TiO2 to Enhance the Electron Injection in Dye-Sensitized Solar Cells

Hao, Li, Bai, Fu-Quan, kong, Chui-Peng, Bibi, Shamsa, Zhang, Hong-Xing

Journal:

Year:

2015

Language:

english

File:

PDF, 1.39 MB

english, 2015

37

The influence of a dye–TiO 2 interface on DSSC performance: a theoretical exploration with a ruthenium dye

He, Ling-Jun, Chen, Jie, Bai, Fu-Quan, Jia, Ran, Wang, Jian, Zhang, Hong-Xing

Journal:

Year:

2016

Language:

english

File:

PDF, 2.27 MB

english, 2016

38

Electronic structures and optical properties of neutral substituted fluorene-based cyclometalated platinum(II)–acetylide complexes: A DFT exploration

Fu-Quan Bai, Xin Zhou, Bao-Hui Xia, Tao Liu, Jian-Po Zhang, Hong-Xing Zhang

Journal:

Journal of Organometallic Chemistry

Year:

2009

Language:

english

File:

PDF, 1.02 MB

english, 2009

39

Solution-Processable Multiarmed Organic Molecules Containing Triphenylamine and DCM Moieties: Synthesis and Photovoltaic Properties

Zhao, Guangjin, Wu, Guanglong, He, Chang, Bai, Fu-Quan, Xi, Hongxia, Zhang, Hong-Xing, Li, Yongfang

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 642 KB

english, 2009

40

New Cd2+, Pb2+ complexes with acylhydrazidate molecules from in situ acylation reactions

Jin, Juan, Bai, Fu-Quan, Jia, Ming-Jun, Wang, Yan-Ning, Jia, Hong-Li, Yu, Jie-Hui, Xu, Ji-Qing

Journal:

Dalton Transactions

Year:

2013

Language:

english

File:

PDF, 1.93 MB

english, 2013

41

Theoretical description of dye regeneration on the TiO2–dye–electrolyte model

Xie, Mo, Bai, Fu-Quan, Wang, Jian, Kong, Chui-Peng, Chen, Jie, Zhang, Hong-Xing

Journal:

Computational Materials Science

Year:

2016

Language:

english

File:

PDF, 1.96 MB

english, 2016

42

The phosphorescent properties of a series of diarylethene-containing platinum complexes: the effect of ligand photoisomerization

Zhang, Zhi-Xiang, Wei, Wei, Bai, Fu-Quan, Shamsa, BiBi, Zhang, Hong-Xing

Journal:

Organic Chemistry Frontiers

Year:

2017

Language:

english

File:

PDF, 1.20 MB

english, 2017

43

Theoretical study on the reaction mechanism of the thermal cis – trans isomerization of fluorine-substituted azobenzene derivatives

Liu, Xiao-Mei, Jin, Xing-Yi, Zhang, Zhi-Xiang, Wang, Jian, Bai, Fu-Quan

Journal:

Year:

2018

Language:

english

File:

PDF, 1.06 MB

english, 2018

44

Arranging strategies for A-site cation: impact on stability and carrier migration of hybrid perovskite material?

Jian, Wei, Jia, Ran, Zhang, Hong-Xing, Bai, Fu-Quan

Journal:

Inorganic Chemistry Frontiers

Year:

2020

File:

PDF, 20.96 MB

2020

45

Theoretical studies on electronic structures and spectroscopic properties of a series of novel β-diketonate Os(II) complexes

Jian-Po Zhang, Xin Zhou, Fu-Quan Bai, Hong-Xing Zhang, Au-Chin Tang

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2009

Language:

english

File:

PDF, 514 KB

english, 2009

46

Influence of one-dimensional TiO2 nanotube on interfacial electron transfer in dye-sensitized solar cells: Insights from theoretical investigation

Gao, Xin, Kong, Chui-peng, Jia, Ran, Jian, Wei, Wang, Jian, Bai, Fu-quan, Zhang, Hong-xing

Journal:

Year:

2018

Language:

english

File:

PDF, 3.34 MB

english, 2018

47

Enamine–Metal Lewis Acid Bifunctional Catalysis: Application to Direct Asymmetric Aldol Reaction of Ketones (Eur. J. Org. Chem. 27/2009)

Zhenghu Xu, Philias Daka, Ilya Budik, Hong Wang, Fu-Quan Bai, Hong-Xing Zhang

Journal:

European Journal of Organic Chemistry

Year:

2009

Language:

english

File:

PDF, 2.31 MB

english, 2009

48

Theoretical analysis on magnetic properties of conjugated organic molecules containing borepin

Wei, Wei, Bai, Fu-quan, Xia, Bao-hui, Chen, Hai-bo, Zhang, Hong-xing

Journal:

Chemical Research in Chinese Universities

Year:

2013

Language:

english

File:

PDF, 752 KB

english, 2013

49

Design of D–A–π–A organic dyes with different acceptor and auxiliary acceptor for highly efficient dye-sensitized solar cells: a computational study

Xia, Hong-Qiang, Kong, Chui-Peng, Wang, Jian, Bai, Fu-Quan, Zhang, Hong-Xing

Journal:

Year:

2014

Language:

english

File:

PDF, 967 KB

english, 2014

50

CASSCF/CASPT2 Calculation of the Low-Lying Electronic States of the CH 3 Se Neutral Radical and Its Cation

Song, Ming-Xing, Zhao, Zeng-Xia, Bai, Fu-Quan, Liu, Yue-Jie, Zhang, Hong-Xing, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 338 KB

english, 2010

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