Fuquan Bai

发表

Theoretical study on organic dyes with tunable π-spacers for dye-sensitized solar cells: Inspired by the organic polymer photovoltaics

Zhihai Liu, Wei Li, Hong-Xing Zhang, 2019, Chemical Physics Letters.

Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study

Hong-Xing Zhang, O. Prezhdo, Jin Liu, 2017 .

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

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2009 .

Computational studies on the spectroscopic properties of the 2-pyridylpyrazolate-based platinum(II) complexes with modified pyrazolate fragment

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2009, International Journal of Quantum Chemistry.

Theoretical study of the electronic structures and spectroscopic properties of [(4'-XC≡Ctrpy)PtCl]+ (trpy = 2,2':6',2 -terpyridine; X = H, Me and Ph)

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2009 .

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

Hong Xia, Hong-Xing Zhang, Fuquan Bai, 2014 .

Ab initio and DFT study of the electronic structures and spectroscopic properties of pyrene ligands and their cyclometalated complexes

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2011 .

How the substituents in corannulene and sumanene derivatives alter their molecular assemblings and charge transport properties?—A theoretical study with a dimer model

Xi Chen, Hong-Xing Zhang, Fu-Quan Bai, 2016, J. Comput. Chem..

Theoretical study on the molecular stacking interactions and charge transport properties of triazasumanene crystals - from explanation to prediction.

H. Sakurai, Fuquan Bai, Simeng Gao, 2021, Physical chemistry chemical physics : PCCP.

Accurate Analysis of Anisotropic Carrier Mobility and Structure–property Relationships in Organic BOXD Crystalline Materials

Hong-Xing Zhang, Fuquan Bai, F. Sheong, 2021, Frontiers in Chemistry.

Charge transport properties in organic D-A mixed-stack complexes based on corannulene and sumanene derivatives-a theoretical study

Baohui Wang, Fuquan Bai, Huiyuan Wang, 2019, Organic Electronics.

Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives

J. Brédas, Hong-Xing Zhang, Haitao Wang, 2014 .

The impact of molecular stacking interactions on the electronic structure and charge transport properties in distyrylbenzene (DSB-) based D–A complexes: a theoretical study

Hong-Xing Zhang, Yongan Tang, Haitao Wang, 2015 .

New monoacylhydrazidate-coordinated Mn2+ and Pb2+ compounds.

Fuquan Bai, Jie-hui Yu, Ming-jun Jia, 2012, Dalton transactions.

New photoluminescence acylhydrazidate-coordinated complexes.

Yu Peng, Fuquan Bai, Jie-hui Yu, 2012, Dalton transactions.

Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study

Hong-Xing Zhang, H. Bhatti, Fuquan Bai, 2022, RSC advances.

Iron oxides with a reverse spinel structure: impact of active sites on molecule adsorption

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2019, Inorganic Chemistry Frontiers.

Density functional theory investigation on iridium(III) complexes for efficient blue electrophosphorescence

Li Jin, Fuquan Bai, Fangtong Liu, 2018 .

New Mixed-C^ N Ligand Tris-Cyclometalated IrIII Complexes for Highly-Efficient Green Organic Light-Emitting Diodes with Low Efficiency Roll-Off

Jia-ning Xu, Fuquan Bai, K. Ye, 2018, European Journal of Inorganic Chemistry.

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

Hong-Xing Zhang, Fuquan Bai, Jie Chen, 2016 .

Theoretical studies on structures and spectroscopic properties of a series of heteroleptic iridium complexes based on tridentate bis(benzimidazolyl)pyridine ligand

Chia-Chung Sun, Hong-Xing Zhang, Fuquan Bai, 2011 .

Controllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivatives

J. Brédas, Hong-Xing Zhang, Haitao Wang, 2015 .

Efficient blue-emitting Ir(III) complexes with phosphine carbanion-based ancillary ligand: a DFT study.

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2011, The journal of physical chemistry. A.

DFT/TD-DFT calculations on the sensing mechanism of a dual response near-infrared fluorescent chemosensor for superoxide anion and hydrogen polysulfides: photoinduced electron transfer

Wei Li, Hong-Xing Zhang, Fuquan Bai, 2016 .

Polymorphism dependent charge transport property of 9,10-bis((E)-2-(pyrid-2-yl)vinyl)anthracene: a theoretical study

Li-juan Wang, Bin Xu, W. Tian, 2015 .

Disentangling the role of oxygen vacancies on the surface of Fe3O4 and γ-Fe2O3

Hong-Xing Zhang, Fuquan Bai, Wei Jian, 2019, Inorganic Chemistry Frontiers.

Theoretical studies on structures and spectroscopic properties of highly efficient phosphorescent iridium(III) complexes with pyrazine and pyrimidine ligands

Hong-Xing Zhang, Fuquan Bai, Jian-po Zhang, 2011 .

Theoretical Studies on Structures and Spectroscopic Properties of Highly Efficient Phosphorescent [Ru(terpy)(phen)X] + Complexes

Hong-Xing Zhang, Fuquan Bai, Jian-po Zhang, 2011 .

Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex

Hong-Xing Zhang, Fuquan Bai, T. Cui, 2014, Journal of Molecular Modeling.

A DFT exploration of luminescent rhenium(I) tricarbonyl diimine complex with a triarylboron moiety and its F derivative

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2011 .

Theoretical studies on the low-lying electronic states of the diazomethyl (HCNN) radical and its ions

Chia-Chung Sun, Hong-Xing Zhang, Fuquan Bai, 2010 .

Theoretical investigation on excited-state cyclization reactions of platinum-sensitized dithienylethene complexes.

Hong-Xing Zhang, Fuquan Bai, Li Li, 2015, The journal of physical chemistry. A.

Theoretical Studies on Phosphorescent Materials: The Conjugation-Extended PtII Complexes

Hong-Xing Zhang, Fuquan Bai, Jian Wang, 2014 .

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

Fuquan Bai, Jie-hui Yu, Ming-jun Jia, 2013, Dalton transactions.

Theoretical investigation on the spectroscopic properties of cyclometallated iridium (III) complexes and the deprotonation influence on them in solution

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2011 .

Theoretical studies on the electronic structures and spectroscopic properties of a series of novel NCN-coordinating Pt(II) complexes

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2010 .

THEORETICAL COMPUTATIONAL STUDIES ON ELECTRONIC STRUCTURES, SPECTROSCOPIC PROPERTIES AND NITROGEN HETEROATOM EFFECT OF A SPECIES OF ASYMMETRICAL DIIMINE LIGAND PLATINUM(II) COMPLEXES

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2009 .

Stability, Aromaticity, and Photophysical Behaviors of Macrocyclic Molecules: A Theoretical Analysis

Wei Li, Fuquan Bai, B. Xia, 2020, Frontiers in Chemistry.

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

Hong-Xing Zhang, Haitao Wang, Fuquan Bai, 2011, Physical chemistry chemical physics : PCCP.

Role of Intermolecular Interactions in Molecular Packing of Alkoxy-Substituted Bis-1,3,4-oxadiazole Derivatives

Wanxi Zhang, Haitao Wang, Fuquan Bai, 2019, Crystal Growth & Design.

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

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2014, Physical chemistry chemical physics : PCCP.

Understanding the Diverse Coordination Modes of Thiocyanate Anion on Solid Surfaces

Z. Wang, Tongfa Liu, Shihe Yang, 2019, The Journal of Physical Chemistry C.

The effect of molecular structure on intramolecular charge-transfer in 1,3,4-oxadiazole derivatives

Haitao Wang, Lingyan Meng, Fuquan Bai, 2019, Journal of Photochemistry and Photobiology A: Chemistry.

New organically templated chained and layered iodoplumbates

Fuquan Bai, Jie-hui Yu, Ming-jun Jia, 2012 .

Design of new benzothiadiazole-based linear and star molecules with different functional groups as solar cells materials: A theoretical approach

Hong-Xing Zhang, Fuquan Bai, Lei Sun, 2011 .

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

Fuquan Bai, Xingyi Jin, Jian Wang, 2018, RSC advances.

The theoretical study of substituent and charge effects in the conformational transformation process of molecular machine unit spiropyran

Hong-Xing Zhang, Fuquan Bai, Yongpeng Wang, 2017 .

B N counterpart of biphenylene network: A theoretical investigation

Fuquan Bai, Z. Tian, Ran Jia, 2022, Applied Surface Science.

Accurate Control of Deuterated Locations and Amount of Deep Blue Ir(dfpypy)2pic for Phosphorescent Efficiency Enhancement: Evaluations from Theoretical Aspect

Jia-ning Xu, Yong Fan, Fuquan Bai, 2018, Chemical Research in Chinese Universities.

Proline‐derived Monodentate Organocatalyst for Asymmetric Reduction of Imine with HSiCl 3

Qingbiao Yang, Qiang Li, Fuquan Bai, 2019, ChemistrySelect.

F-GDY and F-GDY/Graphene as anodes in lithium-ion batteries: A first-principle investigation

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2022, Applied Surface Science.

Heterostructured Co3O4/PEI–CNTs composite: fabrication, characterization and CO gas sensors at room temperature

P. Shen, K. Kan, K. Shi, 2014 .

Oxalate-extended Cd2+–acylhydrazidate coordination polymers: synthesis, structure and fluorescence property

Fuquan Bai, Jie-hui Yu, Ming-jun Jia, 2013 .

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

Yongfang Li, Hong-Xing Zhang, Hongxia Xi, 2009 .

Theoretical study of the low-lying electronic states of CCCF radical and its ions

Chia-Chung Sun, Hong-Xing Zhang, Wei Zhang, 2011 .

New exploration towards dinuclear iridium( ii ) complexes materials under chlorine-bridged precursor

Ruiping Deng, Fuquan Bai, Yuan Li, 2016 .

Synthesis, structural characterization and photoluminescence property of three Zn(2+)/Mn(2+)-acylhydrazidate complexes and two acylhydrazide molecules.

Fuquan Bai, Jie-hui Yu, Ji-qing Xu, 2013, Dalton transactions.

White-Light-Emitting Materials and Highly Sensitive Detection of Fe3+ and Polychlorinated Benzenes Based on Ln-Metal–Organic Frameworks

Fuquan Bai, Jie-hui Yu, Ji-qing Xu, 2018, Crystal Growth & Design.

A conjugated polymer with Electron-withdrawing cyano group enables for flexible asymmetric electrochromic supercapacitors

G. Lu, D. Chao, E. Berda, 2022, Chemical Engineering Journal.

Tuning electronic structures of uranyl fluorides via increasing equatorial pyridyl number and extending pyridyl conjugation

Hong-Xing Zhang, Qingjiang Pan, Fuquan Bai, 2015 .

Energy Platform for Directed Charge Transfer in the Cascade Z‐Scheme Heterojunction: CO2 Photoreduction without a Cocatalyst

Junwang Tang, D. Tang, Zhijun Li, 2021, Angewandte Chemie.

Stimuli‐Responsive Luminescent Properties of Tetraphenylethene‐Based Strontium and Cobalt Metal–Organic Frameworks

Guanghua Li, S. Feng, Zhan Shi, 2020, Angewandte Chemie.

Stimuli-Responsive Luminescent Properties of Tetraphenylethene-Based Strontium and Cobalt Metal-Organic Frameworks.

Guanghua Li, S. Feng, Zhan Shi, 2020, Angewandte Chemie.

An efficient fluorescent sensor for redox active species based on novel poly(aryl ether) containing electroactive pendant

Ce Wang, Hongtao Liu, D. Chao, 2012 .

Reaction-based fluorescent probe for differential detection of cyanide and bisulfite in the aqueous media

Qingbiao Yang, Yaoxian Li, Jianshi Du, 2019, Journal of Luminescence.

Enamine–Metal Lewis Acid Bifunctional Catalysis: Application to Direct Asymmetric Aldol Reaction of Ketones

Hong-Xing Zhang, Hong Wang, Fuquan Bai, 2009 .

Theoretical study on fluorescent probes for cyanide based on the indolium functional group

J. Ferri, Hong-Xing Zhang, Fuquan Bai, 2016 .

Theoretical studies on structures and spectroscopic properties of cyclometalated gold(III) complexes.

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2009, The journal of physical chemistry. A.

A density functional theory investigation of the stability, aromaticity, and photophysical behavior for the highly conjugated macrocycles containing 4 pyrroles

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2017 .

Theoretical investigation on the spectroscopic properties of Zn porphyrin and Zn tetrapyrrin

Hong-Xing Zhang, Fuquan Bai, Xin Wang, 2016 .

A theoretical investigation on the π-conjugation effect on the structures and spectral properties of tetra pyrrole zinc complexes

Hong-Xing Zhang, Miao Xie, Fuquan Bai, 2015 .

Bifunctional Phase‐Transfer Catalysts Catalyzed Diastereo‐ and Enantioselective Aza‐Henry Reaction of β,γ‐Unsaturated Nitroalkenes With Amidosulfones

Fuquan Bai, Yingjie Lin, Jungang Cao, 2017 .

A highly selective fluorescent probe for cyanide ion and its detection mechanism from theoretical calculations.

Peng Miao, Z. Wang, J. Ferri, 2018, Talanta.

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

Fuquan Bai, Xin Wang, Yingtao Liu, 2017 .

An efficient proline-based homogeneous organocatalyst with recyclability

Qingbiao Yang, Yaoxian Li, Qiang Li, 2018 .

DFT/TDDFT investigation on bis-cyclometalated alkynylgold(III) complex: Comparison of absorption and emission properties

Fuquan Bai, Lei-Jiao Li, Hongxing Zhang, 2013, Science China Chemistry.

A relativistic DFT probe of energetics and structural properties of catalytically important macrocyclic diuranium(III) complexes

Hong-Xing Zhang, Qingjiang Pan, Yuanru Guo, 2015 .

DFT evaluation of the electronic structures and spectroscopic properties of the self-assembled [Pt2M4(C ≡ CH)8] (M=Cu, Ag) clusters

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2009 .

Influences of donor/acceptor ratio on the optical and electrical properties of the D/A alternating model oligomers: A density functional theory study.

Hao Zheng, Fuquan Bai, Lei Sun, 2018, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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

Jian Wang, Zai-Feng Xie, Fu-Quan Bai, 2011 .

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

Hong-Xing Zhang, Haitao Wang, Fuquan Bai, 2015 .

Water-soluble fluorescent probe for simultaneous detection of cyanide, hypochlorite and bisulfite at different emission wavelengths.

Qingbiao Yang, Jianshi Du, Yaming Shan, 2019, Analytical biochemistry.

Theoretical investigations of the aromaticity, stability and photophysical behaviors for expanded porphyrins

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2019, Chemical Physics Letters.

Theoretical study and design of highly efficient platinum(II) complexes bearing tetradentate ligands for OLED

Hong-Xing Zhang, Yongan Tang, Fuquan Bai, 2016 .

Direct evidence for the effect of lateral hydrogen bonding on the smectic phase

Hong-Xing Zhang, Haitao Wang, Fuquan Bai, 2011 .

The effect of the embedded o-carborane ligand on the photophysical properties of a cyclometalated Pt(II) complex: a theoretical investigation

Hong-Xing Zhang, Yu Zhang, Fuquan Bai, 2018 .

Theoretical investigation on the effect of ancillary ligand modification for highly efficient phosphorescent platinum( ii ) complex design

Hong-Xing Zhang, Rong-Lin Zhong, Fuquan Bai, 2017 .

Theoretical research on the effect of regulated π-conjugation on the photophysical properties of Ir(III) complexes.

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2015, Physical chemistry chemical physics : PCCP.

Theoretical understanding of ruthenium(II) based fluoride sensor derived from 4,5-bis(benzimidazol-2-yl)imidazole (H3ImBzim) and bipyridine: electronic structure and binding nature.

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2011, The journal of physical chemistry. A.

DFT and TD-DFT studies of phenothiazine based derivatives as fluorescent materials for semiconductor applications

Hong-Xing Zhang, Fuquan Bai, Shamsa Bibi, 2021 .

Theoretical studies on the electronic structures and optical properties of the thiophene oligomer containing 2-(trifluoromethyl) thieno [3, 4-b] thiophene moiety and the CF3 end-caps

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2012, Journal of Polymer Research.

A CASSCF/CASPT2 study on the low-lying electronic states of the CH3SS and its cation

Hong-Xing Zhang, Wei Zhang, Fuquan Bai, 2012 .

CASSCF/CASPT2 calculation of the low-lying electronic states of the CH3Se neutral radical and its cation.

Hong-Xing Zhang, Fuquan Bai, Yueying Liu, 2010, The journal of physical chemistry. A.

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

Hong-Xing Zhang, Fuquan Bai, Shamsa Bibi, 2017 .

Theoretical investigation on a series of novel S,S-dioxide diarylethenes with abnormal photochromic properties and design of new dyads

Hong-Xing Zhang, Fuquan Bai, Zhi-Xiang Zhang, 2015 .

Neutral Pt(II) complexes containing diazafluorene derivative ligands and their electroluminescent properties

Qian-Feng Zhang, Fuquan Bai, Pei-Zhi Zhang, 2022, Inorganic Chemistry Communications.

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

Hong-Xing Zhang, Fuquan Bai, Jie Ren, 2015 .

Theoretical study on the electronic structures and properties of diindolocarbazole isomers

Hong-Xing Zhang, Fuquan Bai, Xi Chen, 2014 .

New Zn²⁺ coordination polymers constructed from acylhydrazidate molecules: synthesis and structural characterization.

Guanghua Li, Fuquan Bai, Jie-hui Yu, 2014, Dalton transactions.

Synthesis, structural characterization and photoluminescence property of four di(mono)acylhydrazidate-coordinated Cd2+ and Zn2+ compounds

Guanghua Li, Fuquan Bai, Jie-hui Yu, 2012 .

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

T. Liu, Qingchuan Zheng, Hong-Xing Zhang, 2008 .

Theoretical analysis on magnetic properties of conjugated organic molecules containing borepin

Hong-Xing Zhang, Fuquan Bai, B. Xia, 2013, Chemical Research in Chinese Universities.

Dimension-matched Zinc Phthalocyanine/BiVO4 ultrathin nanocomposites for CO2 Reduction as Efficient Wide-Visible-Light-Driven Photocatalysts via a Cascade Charge Transfer.

Junwang Tang, Sharafat Ali, D. Tang, 2019, Angewandte Chemie.

Refine the evaluation of photophysical properties of organometallic chromophores under confined molecular crystal conditions.

Hong-Xing Zhang, Fuquan Bai, Shiping Wang, 2022, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Analysis of ethyl and methyl centralite vibrational spectra for mapping organic gunshot residues.

Wei-Chuan Shih, Ji Qi, Jianbo Zeng, 2014, The Analyst.

Molecular design of organic dyes with diketopyrrolopyrrole for dye‐sensitized solar cell: A theoretical approach

Hong-Xing Zhang, Fuquan Bai, Jie Chen, 2014 .

Theoretical investigation on the spectroscopy prosperities of four isomers of an encoder molecule FGDTE

Hong-Xing Zhang, Fuquan Bai, Jian Wang, 2014 .

Theoretical analysis of electrochromism under redox of bis(3-thienyl)/(2-thienyl)hexafluorocyclopentene: effects of charged and substituted systems.

Hong-Xing Zhang, Fuquan Bai, Chui-Peng Kong, 2017, Physical chemistry chemical physics : PCCP.

Theoretical study on a high-efficient porphyrin-sensitizer in a local electric field: How does the local electric field affects the performance of dye-sensitized solar cells?

Hong-Xing Zhang, Qingjiang Pan, Miao Xie, 2015 .

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

Hong Xia, Hong-Xing Zhang, Fuquan Bai, 2014 .

First-principles investigation on the interfacial interaction and electronic structure of BiVO4/WO3 heterostructure semiconductor material

Hong-Xing Zhang, Fuquan Bai, Guang-Jin Zhao, 2021, Applied Surface Science.

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

Wei Li, Nan Li, Hui Cheng, 2017 .

Water-soluble fluorescent probe for multiple ions detection based on different pH moderation

Hong-Xing Zhang, Fuquan Bai, Yuan Li, 2019, Organic Electronics.

Discovering the intermediate of dye regeneration in dye-sensitized solar cells: Theoretical investigations on the interaction between organic dye with different donors and X−/X3− (X = I, Br)

Hong-Xing Zhang, Fuquan Bai, Mo Xie, 2015 .

Theoretical studies on the interaction of ruthenium sensitizers and redox couple in different deprotonation situations.

Hong-Xing Zhang, Fuquan Bai, Wei Wei, 2014, The journal of physical chemistry. A.

Theoretical Study on the Photoinduced Electron Transfer Mechanisms of Different Peroxynitrite Probes.

Peng Miao, Z. Wang, J. Ferri, 2018, The journal of physical chemistry. A.

Intrinsic quantum efficiency enhancement in well-known Ir(III) complexes by virtue of a simple and controllable deuteriation strategy

Hong-Xing Zhang, Fuquan Bai, Yu Wang, 2018 .

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

Hong-Xing Zhang, Fuquan Bai, Shamsa Bibi, 2019, Solar Energy.

Theoretical studies of the structural, electronic and optical properties of carbazole‐based compounds

Hong-Xing Zhang, Fuquan Bai, Lei-Jiao Li, 2012 .

Exploring the potential of novel phenolic compounds as potential therapeutic candidates against SARS-CoV-2, using quantum chemistry, molecular docking and dynamic studies

Sumra Wajid Abbasi, A. Al‐Sehemi, S. Muhammad, 2021, Bioorganic & Medicinal Chemistry Letters.

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

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2018, Solar Energy.

Excited states of a significantly ruffled porphyrin: computational study on structure-induced rapid decay mechanism via intersystem crossing.

Naoki Nakatani, Fu-Quan Bai, J. Hasegawa, 2014, The journal of physical chemistry. A.

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

Hong-Xing Zhang, Miao Xie, Fuquan Bai, 2016 .

DFT and TD-DFT study a series of blue and green iridium complexes with mesityl-phenyl-imidazole ligand

Shuyan Song, Fuquan Bai, Peng Lü, 2019, Organic Electronics.

Insights into the photocatalytic mechanism of the C4N/MoS2 heterostructure: A first-principle study

Rui Zhang, Fuquan Bai, Zhao-Di Yang, 2020 .

Anionic ancillary ligands in cyclometalated Ru(II) complex sensitizers improve photovoltaic efficiency of dye-sensitized solar cells: insights from theoretical investigations

Wei Li, Hong-Xing Zhang, Fuquan Bai, 2017 .

Regulating ancillary ligands of Ru(ii) complexes with square-planar quadridentate ligands for more efficient sensitizers in dye-sensitized solar cells: insights from theoretical investigations.

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2016, Physical chemistry chemical physics : PCCP.

Enhancing Electron Injection in Dye‐Sensitized Solar Cells by Adopting W6+‐Doped TiO2 Nanowires: A Theoretical Study

Hong-Xing Zhang, Fuquan Bai, Jian Wang, 2015 .

Theoretical studies of fluorine substituent effect on organic photo-sensitizers in dye sensitized solar cells

Hong-Xing Zhang, Miao Xie, Fuquan Bai, 2015 .

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

Hong Xia, Hong-Xing Zhang, Fuquan Bai, 2015 .

Theoretical investigation of triphenylamine-based sensitizers with different π-spacers for DSSC.

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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.

Hong-Xing Zhang, Qingjiang Pan, Fuquan Bai, 2012, Dalton transactions.

Density functional study on the effect of substituent group for the monomer of donor‐acceptor copolymer

Hong-Xing Zhang, Fuquan Bai, Baozhu Yang, 2010 .

Theoretical studies of heteroatom-doping in TiO2 to enhance the electron injection in dye-sensitized solar cells

Hong-Xing Zhang, Fuquan Bai, Shamsa Bibi, 2015 .

Probing the effect of substituent groups in Ir(III) bis-tridentate complexes during deep-blue phosphorescent illuminating

Hong-Xing Zhang, Fuquan Bai, Yuxin Tian, 2020 .

Investigating phosphorescence capability of halogen-substituted metal-free organic molecules: A theoretical study.

Fuquan Bai, Keli Zhong, Yuxin Tian, 2021, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Novel sky blue heteroleptic iridium(iii) complexes with finely-optimized emission spectra for highly efficient organic light-emitting diodes

Yu Liu, Fuquan Bai, Mingxu Du, 2019, Journal of Materials Chemistry C.

Theoretical investigation of the adsorption, IR, and electron injection of hydroxamate anchor at the TiO2 anatase (1 0 1) surface

Hong-Xing Zhang, L. Rego, Fuquan Bai, 2014 .

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

Wei Li, Hong-Xing Zhang, Roberts Eglitis, 2019, Journal of Materials Chemistry A.

Metal-Organic Frameworks Harness Cu Chelating and Photooxidation Against Amyloid β Aggregation in Vivo.

X. Qu, J. Ren, Fuquan Bai, 2019, Chemistry.

Arranging strategies for A-site cations: impact on the stability and carrier migration of hybrid perovskite materials

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2020 .

The influence of an inner electric field on the performance of three types of Zn-porphyrin sensitizers in dye sensitized solar cells: a theoretical study

Hong-Xing Zhang, Yueqing Zheng, Miao Xie, 2016 .

Theoretical study on the influence of electric field direction on the photovoltaic performance of aryl amine organic dyes for dye-sensitized solar cells

Miao Xie, Fuquan Bai, Jinjian Wang, 2019, New Journal of Chemistry.

Theoretical studies on spectroscopic properties of ruthenium sensitizers absorbed to TiO2 film surface with connection mode for DSSC

Jian Wang, Jie Chen, Zai-Feng Xie, 2012 .

Theoretical studies on the dihydrogen bonding between shortchain hydrocarbon and magnesium hydride

Hong-Xing Zhang, Fuquan Bai, Li Li, 2014, Chemical Research in Chinese Universities.

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

Jing Wang, Qi Cao, Zhao-Shuo Tian, 2012, J. Comput. Chem..

Theoretical investigation on remote-control photocycloreversion of dithienylethene driven by azobenzene chromophores.

Hong-Xing Zhang, Fuquan Bai, Li Li, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Dihydrogen bond in C2H4− n Cl n ··· NaH (n = 0, 1, 2, 3) complexes: ab initio, AIM and NBO studies

Yang Wu, Fuquan Bai, Lu Feng, 2011 .

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

Hong-Xing Zhang, Fuquan Bai, I. Szilágyi, 2018, Organometallics.

The influence of a dye–TiO2 interface on DSSC performance: a theoretical exploration with a ruthenium dye

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2016 .

What Makes Hydroxamate a Promising Anchoring Group in Dye-Sensitized Solar Cells? Insights from Theoretical Investigation.

Hong-Xing Zhang, L. Rego, Fuquan Bai, 2014, The journal of physical chemistry letters.

Theoretical Investigation of Perylene Diimide derivatives as Acceptors to Match with Benzodithiophene based Donors for Organic Photovoltaic Devices

J. Iqbal, Fuquan Bai, Shamsa Bibi, 2019 .

A theoretical study of a series of iridium complexes with methyl or nitro-substituted 2-(4-fluorophenyl)pyridine ligands with the low-efficiency roll-off performance

Fuquan Bai, Jiayao Yang, Jia Wang, 2023, Chemical Physics Letters.

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

Z. Tian, Fuquan Bai, Jing Wang, 2012 .

Theoretical studies on the electronic structures and spectroscopic properties for a series of Osmium(II)-2,2′,6′,2′′-terpyridine complexes

T. Liu, Hong-Xing Zhang, Fuquan Bai, 2008 .

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

Fuquan Bai, Xingyi Jin, Libo Sun, 2018, RSC Advances.

On the viability of cyclometalated Ru(II) complexes as dyes in DSSC regulated by COOH group, a DFT study.

Hong-Xing Zhang, Qingjiang Pan, Fuquan Bai, 2011, Physical chemistry chemical physics : PCCP.

Theoretical Studies of Titanium Dioxide for Dye-Sensitized Solar Cell and Photocatalytic Reaction

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2017 .

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)

Wei Li, Hong-Xing Zhang, Z. Hou, 2017 .

Theoretical studies of the structures and spectroscopic properties of the photoelectrochemical cell ruthenium sensitizers, C101 and J13

J. Wang, Qingjiang Pan, Fuquan Bai, 2012, Science China Chemistry.

Computational insight into newly anomalous delayed fluorescence emitters based on D-A-A structures.

Hong-Xing Zhang, Fuquan Bai, Xue-Wen Fan, 2020, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Comparative study on the photophysical properties between carbene‐based Fe (II) and Ru (II) complexes

Hong-Xing Zhang, Fuquan Bai, Jie Chen, 2020 .

Phosphorescent Ir(III) complexes bearing the unique PPh2 unit: The electronic structures, optical properties and phosphorescence mechanism from TD-DFT investigation

Hong-Xing Zhang, Z. Tian, Fuquan Bai, 2012 .

Highly Conductive Alkaline‐Earth Metal Electrodes: The Possibility of Maintaining Both Low Work Function and Surface Stability for Organic Electronics

A. Genco, Y. Duan, Ping Chen, 2020, Advanced Optical Materials.

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

Wei Li, Jian-feng Tang, Z. Chen, 2019, Solar Energy.

Theoretical studies on the spectroscopic properties of porphyrin derivatives for dye-sensitized solar cell application

Hong Xia, Hong-Xing Zhang, Miao Xie, 2015 .

Newly Efficient Designed Benzothiadiazole (A-D-A-D-A topology) based Materials for Organic Photovoltaics: DFT Study.

H. Bhatti, Fuquan Bai, Shamsa Bibi, 2023, Materials Today Communications.

Performance Regulation of Thieno[3,2-b]benzothiophene π-Spacer-Based D-π-A Organic Dyes for Dye-Sensitized Solar Cell Applications: Insights From Computational Study

Hong-Xing Zhang, Xiaoyin Xie, Fuquan Bai, 2019, Front. Chem..

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

Wei Li, Hong-Xing Zhang, Jian-feng Tang, 2018, Electrochimica Acta.

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

Fuquan Bai, Xingyi Jin, Libo Sun, 2018, RSC advances.

Theoretical investigations on the unsymmetrical effect of β-link Zn-porphyrin sensitizers on the performance for dye-sensitized solar cells.

Yueqing Zheng, Miao Xie, Fuquan Bai, 2018, Physical chemistry chemical physics : PCCP.

Fine-tuning π-spacer for high efficiency performance DSSC: A theoretical exploration with D−π−A based organic dye

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2017 .

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

Hong-Xing Zhang, Fuquan Bai, Wei Li, 2015 .

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

Hong-Xing Zhang, Fuquan Bai, R. Jia, 2019, Journal of physics. Condensed matter : an Institute of Physics journal.

Does the molecular structure of CaH2 affect the dihydrogen bonding in CaH2 … HY (Y = CH3, C2H3, C2H, CN, and NC) complexes? A quantum chemistry study using MP2 and B3LYP methods

Yang Wu, Fuquan Bai, Lu Feng, 2012, Science China Chemistry.

Influences of donor/acceptor ratio on the optical and electrical properties of the D/A alternating model oligomers: A density functional theory study.

Hao Zheng, Fuquan Bai, Lei Sun, 2018, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Interesting spin state properties of iron(II) polypyridine complex substituted by fluorine: A theoretical study

Hong-Xing Zhang, Rong-Lin Zhong, Fuquan Bai, 2020 .

Theoretical study on the excited state decay properties of iron(ii) polypyridine complexes substituted by bromine and chlorine

Hong-Xing Zhang, Fuquan Bai, Jie Chen, 2019, RSC advances.

Novel organic semiconductor materials combined by sumanene and corannulene: Rational functionalization based on the electronic structures of highly curved buckybowl

Fuquan Bai, Xin Pu, 2023, Journal of Molecular Structure.

Theoretical Studies on Structural and Spectroscopic Properties of Photoelectrochemical Cell Ruthenium Sensitizers―the Derivatives of N3

Hong-Xing Zhang, Qingjiang Pan, Fuquan Bai, 2013 .

Exploring the potential of carbon and boron nitride integrated biphenyl frameworks as promising anode materials for high-performance Li-ion and Na-ion batteries: A comprehensive first-principles investigation

Fuquan Bai, Jian Wang, Chui-peng Kong, 2024, Journal of Power Sources.