2024

uZhiwei Wang, Hengwei Su, Wei Qin, Nuonan Li, Fu-Quan Bai*, “Systematically Evaluation of the Cathodic Performance of CrOBr with Vacancies and Partial Substitutions on surface for Li Metal Batteries”. Surfaces and Interfaces, 2024, 53, Article 105000. DOI: 10.1016/j.surfin.2024.105000.

uShamsa Bibi*, Shafiq-Ur Rehman, Memoona Akram, Rabia Amin, Hafsa Majeed, Shanza Rauf Khan, Saima Younis*, Fu-Quan Bai, “Molecular docking and DFT study of antiproliferative ribofuranose nucleoside derivatives targeting EGFR and VEGFR in cancer cells”. Computational Biology and Chemistry, 2024, Article 108187. DOI: 10.1016/j.compbiolchem.2024.108187. 

uChen Wang, Ran Jia, Fu-quan Bai, Jian Wang, Chui-peng Kong*, Hong-xing Zhang*, “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”. Journal of Power Source, 2024, 621, Article 235323. DOI: 10.1016/j.jpowsour.2024.235323. 

uHao-Kun Wang, Meng-Ran Zhang, Ke Su, Zhao-Lei Liu, Yan-Fei Mu*, Fu-Quan Bai, Min Zhang*, Tong-Bu Lu, “The Sb–N charge transfer bridge over Cs3Sb2Br9/Sb–C3N4 Z-scheme heterojunction for boosting photocatalytic CO2 reduction”. Science China Materials, 2024, DOI: 10.1007/s40843-024-3035-4.

uZhizhou Chen, Xin Pu, Fu-Quan Bai*, “Systematic computational research dealing with the effect of molecular size, heteroatom substitution and modification site on electronic properties, absorption and charge transfer ability of fused ring electron acceptors”. Next Materials, 2025, 6, article 100315. DOI: 10.1016/j.nxmate.2024.100315.

u Yunfeng Yang, Yixuan Wang, Fu-Quan Bai, Shun-Xin Li, Qing Yang, Weibin Wang, Xinyi Yang*, Bo Zou, “Regulating Planarized Intramolecular Charge Transfer for Efficient Single-Phase White-Light Emission in Undoped Metal–Organic Framework Nanocrystals”. Nano Letter, 2024, 24(32), 9898–9905. DOI: 10.1021/ acs.nanolett.4c02174.

uQijun Sun, Meng Wu, Na Niu*, Ligang Chen*, Song Liu, Jie Yu, Xinzhao Wu, Fu-Quan Bai*, Piaoping Yang*, “Regulating Second Coordination Shell of Ce Atom Site and Reshaping of Carrier Enable Single-Atom Nanozyme to Efficiently Express Oxidase-like Activity”. Nano Lett. 2024, 24(26), 8071–8079. DOI: 10.1021/acs.nanolett.4c01846. 

uZhao-Lei Liu, Han-Ying Luo, Meng-Ran Zhang, Yan-Fei Mu*, Fu-Quan Bai, Min Zhang*, Tong-Bu Lu, “The construction of Cs3MoxSbyBr9/BiVO4 S-scheme heterojunction photocatalyst for efficient photocatalytic N2 fixation”. Chemical Engineering Journal, (2024), 491, 151913. DOI: 10.1016/j.cej.2024.151913.

uSu Chen, Yulong Wang, Fuquan Bai, Xinzhao Wu, Xinyue Wu, Anna Pakhomova, Jianning Guo, Xiaoli Huang, Tian Cui, “Superior Superconducting Properties Realized in Quaternary La–Y–Ce Hydrides at Moderate Pressures”. Journal of the American Chemical Society, (2024), 146(20), 14105-14113.

uChengxiao Zhao, Zhaolin Li, Xinzhao Wu, Hengwei Su, Fu-Quan Bai*, Xia Ran*, Liuqing Yang, Weiwei Fang, Xiaofei Yang*, “Theory-Guided Experimental Design of Covalent Triazine Frameworks for Efficient Photocatalytic Hydrogen Production”. Small, (2024), article 202400541. DOI: 10.1002/smll.202400541.

uPeng-Yuan Li, Fu-Quan Bai*, “A thorough examination of the variables affecting the quantum efficiency of radiative decay of trichlorotriphenylmethyl radicals”. The Journal of Physical Chemistry Part A, (2024), 128(21), 4279–4287. DOI: 10.1021/acs.jpca.4c01779.

                                                                       

uJianhang Nie, Tianqi Wang, Li Jin, Jianpo Zhang, Hongxing Zhang, Fu-Quan Bai, “Structure, Spectra and Quantum Efficiency for a series of Iridium(III) Complexes with the Cyclometalating Ligand”. Chemical Journal of Chinese Universities, (2024), 45(4), 20240036. DOI: 10.7503/cjcu20240036.

uQiao Zhang, Chenyang Hu, Peng-Yuan Li, Fu-Quan Bai, Xuan Pang*, Xuesi Chen, "Solvent-Promoted Catalyst-Free Recycling of Waste Polyester and Polycarbonate Materials". ACS Macro Letter, (2024), 13(2), 151–157. DOI: 10.1021/acsmacrolett.3c00581.

uShuhui Liu, Tao Jing, Ran Jia, Ji-Long Zhang*, Fu-Quan Bai*, “MD Investigation on the differences in the dynamic interactions between the specific ligand azamulin and two CYP3A isoforms, 3A4 and 3A5”. Journal of Biomolecular Structure & Dynamics, (2024), DOI: 10.1080/07391102.2024.2331100. accepted.

uDongxu Cui+, Fuquan Bai+, Long Zhang, Wei Li, Yuxiao Zhang, Kai Wang, Min Wu, Chunyi Sun*, Hongying Zang, Bo Zou*, Xinlong Wang*, Zhongmin Su, “Piezofluorochromism in Hierarchical Porous π-stacked Supermolecular Spring Frameworks from Aromatic Chiral Cages”. Angewandte Chemie International Edition, (2024), 63(12), e202319815. DOI: 10.1002/anie.202319815.

                                                      

uBao-Hui Xia, Yin-Si Ma, Fu-Quan Bai*, “Density Functional Calculation and Evaluation of the Spectroscopic Properties and Luminescent Material Application Potential of the N-Heterocyclic Platinum(II) Tetracarbene Complexes”. Molecules, (2024), 29(2), 524. DOI: 10.3390/molecules29020524.

2023

uRuikai Qi, Zhiwei Wang, Mengxiao Zhong*, Ce Wang, Fu-Quan Bai*, Xiaofeng Lu*, “Synergistic integration of amorphous cobalt phosphide with a conductive channel for highly efficient electrocatalytic nitrate reduction to ammonia”. Small, (2023), article 202308311. DOI: 10.1002/smll.202308311.

     

uQijun Sun, Xiaoyu Xu, Song Liu, Xinzhao Wu, Chenhui Yin, Meng Wu, Yuxue Chen, Na Niu*, Ligang Chen*, Fuquan Bai*, “Mo Single-atom Nanozyme Anchored to the 2D N-doped Carbon Film: Catalytic Mechanism, Visual Monitoring of Choline and Evaluation of Intracellular ROS Generation”. ACS Applied Materials & Interfaces, (2023), 15(30), 36124–36134. DOI: 10.1021/acsami.3c04761.

                                                                   

uShuhui Liu*, Qing-Chuan Zheng*, Fu-Quan Bai, “Differences of Atomic-Level Interactions between Midazolam and Two CYP Isoforms 3A4 and 3A5”. Molecules, (2023), 28(19), 6900. DOI: 10.3390/molecules28196900.

uLu Feng, Shi-Ping Wang, Hou-Hou Huang, Fu-Quan Bai*, “Dynamic metastable characteristics of carbon cages embedded with Er2C2”. Inorganic Chemistry, (2023), 62(35), 14216–14227. DOI: 10.1021/acs.inorgchem.3c01454.

                                                              

uLu-ran Fei, Jian Wang, Fu-Quan Bai, Shi-ping Wang, Bin Hu, Chui-peng Kong*, Hong-xing Zhang*, “Investigating the influence of substituent groups in TTM based radicals for the excitation process: a theoretical study”. Physical Chemistry Chemical Physics, (2023), 25(37), 25871-25879. DOI: 10.1039/d3cp01248d.

uLi-Yuan Xiao, Xue Bai, Hui Qi, Jingyi Han, Tianmi Tang, Siyu Chen, Changmin Hou, Fu-Quan Bai *, Zhenlu Wang*, Jingqi Guan*, “Surface reconstruction and structural transformation of two-dimensional Ni-Fe MOFs for oxygen evolution in simulated seawater media”. Nano Research, (2023), DOI: 10.1007/s12274-023-6088-x.

                                             

uXin Pu, Fu-Quan Bai*, “Novel organic semiconductor materials combined by sumanene and corannulene: rational functionalization based on the electronic structures of highly curved buckybowl”. Journal of Molecular Structure, (2023), 1293, 136127. DOI: 10.1016/j.molstruc.2023.136127.

uShamsa BiBi*, Zarina Kousar, Shafiq-ur-Rehman*, Ijaz Ahmad Bhatti, Haq Nawaz Bhatti, Shanza Rauf Khan, Fu-Quan Bai, Gohar Farid, “Newly Efficient Designed Benzothiadiazole (A-D- A-D-A topology) based Materials for Organic Photovoltaics: DFT Study”. Materials Today Communications, (2023), 37, Article 106481. DOI: 10.1016/j.mtcomm.2023.106481.

uHeng-Wei Su, Yadi Liu, Zhiwei Wang, Rui Zhang, Fu-Quan Bai*, “Size effect of PbTiO3 on its charge separation ability”. Materials Today Communications, (2023), 37, Article 106488. DOI: 10.1016/j.mtcomm.2023.106488.

uYan-Fei Mu, Jin-Shuang Zhao, Li-Yuan Wu, Ke-Ying Tao, Zhao-Lei Liu, Fu-Quan Bai, Di-Chang Zhong*, Min Zhang*, Tong-Bu Lu*, “Lead-free halide perovskite hollow nanospheres to boost photocatalytic activity for CO2 reduction”. Applied Catalysis B: Environmental, (2023), 338, 123024. DOI: 10.1016/j.apcatb.2023.123024.

uYe Ji, Xi-Lian Guo, Jia-Yu Yang, Hai-Han Zhang, Xu-Hui Liu, Ming-Xing Song*, Zheng-Kun Qin*, Jia Wang*, Fu-Quan Bai*, “A series of theoretical studies on Phosphorescent materials based on deep red/near-infrared iridium complex with the low-efficiency roll-off performance”. Molecular Physics, (2023), 2217781. DOI: 10.1080/00268976.2023.2217781.

uXi Chen, Xin-Peng Liu, Xin Pu, Simeng Gao*, Wei Wei, Fu-Quan Bai*, “Theoretical study on the relationship between the molecular structures and optoelectronic properties of aromatic-fluorinated sumanene derivatives”. New Journal of Chemistry, (2023), 47(18), 8867-8876. DOI: 10.1039/D3NJ00540B.

u Ling Sun, Ziqing Zhang, Ji Bian*, Fuquan Bai, Hengwei Su, Zhijun Li, Jijia Xie, Rongping Xu, Jianhui Sun, Linlu Bai, Cailing Chen, Yu Han, Junwang Tang*, Liqiang Jing*. “A Z-scheme heterojunctional photocatalyst engineered with spatially separated dual redox sites for selective CO₂ reduction with water: insight by in-situ μs-transient absorption spectra”. Advanced Materials, (2023), e2300064. DOI: 10.1002/adma.202300064.

u Ming-Xing Song*, Ye Ji, Hai-Han Zhang, Xu-Hui Liu, Jia-Yu Yang, Xi-Lian Guo, Jia Wang, Zheng-Kun Qin*, Fu-Quan Bai*, “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”, Chemical Physics Letters, (2023), 820, 140465. DOI: 10.1016/j.cplett.2023.140465.

u Yang Liu, Jianhui Sun, Houhou Huang, Linlu Bai*, Xiaomeng Zhao, Binhong Qu, Lunqiao Xiong, Fuquan Bai, Junwang Tang*, Liqiang Jing*, “Improving CO₂ photoconversion with ionic liquid and Co single atoms”, Nature Communications, (2023), 14, Article number 1457. DOI: 10.1038/s41467-023-36980-5.

u Yixuan Wang, Chuang Liu, Xue Yong, Xinyi Yang*, Jingkun Yu, Siyu Lu, Fuquan Bai, Shiping Wang, Kai Wang, Zhaodong Liu, Bingtao Feng, Xuyuan Hou, Hao Liu, Banglin Chen, Qianrong Fang*, Bo Zou*, “Pressure Engineering Toward Harvesting the Bright Deep-Blue-Light Emission in Y-based Metal-Organic Frameworks”, Advanced Functional Materials, (2023), 33(xx), 202300109. DOI: 10.1002/adfm.202300109.

u Pengyuan Li, Lu Feng, Guangyue Li*, Fu-Quan Bai*, “Effects of Electron Donating Ability of Substituents and Molecular Conjugation on the Electronic Structures of Organic Radicals”, Chemical Research in Chinese Universities, (2023), 39(02), 202-207, DOI: 10.1007/s40242-023-2364-2.

uShamsa Bibi*, Aamna Saleem, Shafiq ur Rehman*, Ijaz Ahmad Bhatti, Muhammad Adnan Iqbal, Shahid Bashir, Fu-Quan Bai, Raziya Nadeem, “DFT study of oxidation mechanism of secnidazole as an emerging contaminant: Application as STI control”. Journal of Physical Organic Chemistry, (2023), 36(4), e4480. DOI: 10.1002/poc.4480.

uQiao-Wen Chang, Zhu-An Chen, Lu Feng, Wen Jiang, Cai-Xian Yan*, Wei-Ping Liu, Fu-Quan Bai*, “Synthesis and photophysical properties of phenylquinoline iridium complexes controlled by electron-withdrawing groups”. Chinese Journal of Inorganic Chemistry, (2023), 39(2), 255-262. DOI: 10.11862/CJIC.2022.283.

2022

uXi Chen, Malin Li*, Shi-Ping Wang, Chunzhong Wang, Zexiang Shen, Fu-Quan Bai*, Fei Du*, “In Situ Fabrication of Cuprous Selenide Electrode via Selenization of Copper Current Collector for High-Efficiency Potassium-Ion and Sodium-Ion Storage”, Advanced Science, (2022), 9 (5), article 2104630. DOI: 10.1002/advs.202104630.

uWenyan Li, Shen Chao, Yumei Li, Fuquan Bai, Yakun Teng, Xiang Li, Lijuan Li, and Ce Wang, “Dual-layered composite nanofiber membrane with Cu-BTC-modified electrospun nanofibers and biopolymeric nanofibers for the removal of uremic toxins and its application in fhemodialysis”, Journal of Membrane Science, (2022), 642, 119964. DOI: 10.1016/j.memsci.2021.119964.

uXiang Li, Zhiwei Wang, Hongcan Sun, Fu-Quan Bai, Shuhong Xu*, Chunlei Wang*, “Solvent Stimuli-responsive Off-On Fluorescence Induced by Synergistic Effect of Doping and Phase Transformation for Te⁴⁺ doped Indium Halide Perovskite: Giving Printable and Colorless Ink for Information Encryption and Decryption”. Journal of Colloid and Interface Science, (2023), 633, 808-8GG16. DOI: 10.1016/j.jcis.2022.11.132. 

uMeihua Zhu#, Qing Ran#, Houhou Huang, Yunfei Xie, Mengxiao Zhong, Xiaoteng Jia*, Fuquan Bai*, Xingyou Lang*, Danming Chao*, “Interface reversible electric field regulated by amphoteric charged protein-based coating toward high-rate and robus Zn anode”. Nano-Micro Letters, (2022), 14(1), 219. DOI: 10.1007/s40820-022-00969-4.

uYixuan Wang, Xinyi Yang*, Chuang Liu, Zhaodong Liu, Qianrong Fang*, Fuquan Bai, Shiping Wang, Xuyuan Hou, Bingtao Feng, Banglin Chen, Bo Zou*, “Maximized Green Photoluminescence in Tb-Based Metal-Organic Framework via Pressure-Treated Engineering”. Angewandte Chemie International Edition, (2022), 61(48), e202210836. DOI: 10.1002/anie.202210836.

uYingchao Zhang#, Fu-Quan Bai#, Yunfei Xie, Meihua Zhu, Li Zhao, Daqiang An, Duomei Xue, Erik B. Berda, Caiyun Wang, Geyu Lu, Xiaoteng Jia*, Danming Chao*, “A conjugated polymer with Electron-withdrawing cyano group enables for flexible asymmetric electrochromic supercapacitors”, Chemical Engineering Journal, (2022), 450, 138386. DOI: 10.1016/j.cej.2022.138386.

uLili Zhang, Le Liu, Ziye Pan, Rui Zhang, Zhuoyang Gao, Guangming Wang, Keke Huang, Xiaoyue Mu, Fuquan Bai, Yan Wang, Wei Zhang, Zhonghua Cui, Lu Li*, “Visible-light-driven nonoxidative dehydrogenation of alkanes at ambient conditions”, Nature Energy, (2022), 7, 1042-1051. DOI: 10.1038/s41560-022-01127-1.

uShiying Qi, Chen Wang, Zhiyong Liu, Yuntao Han, Fuquan Bai, Zheng Chen*, “Electrochromic and photovoltaic properties of benzothiadiazole-based donor-acceptor conjugated polymers with oligo(ethylene glycol) side chains”, Dyes and Pigments, (2022), 204, 110432-95. DOI: 10.1016/j.dyepig.2022.110432.

u Ruizhen Tian, Hongyin Ma, Wei Ye, Yijia Li, Shiping Wang, Zherui Zhang, Shengda Liu, Mingsong Zang, Jinxing Hou, Jiayun Xu, Quan Luo, Hongcheng Sun*, Fuquan Bai*, Yi Yang*, Junqiu Liu*, “Se-Containing MOF Coated Dual-Fe-Atom Nanozymes With Multi-Enzyme Cascade Activities Protect Against Cerebral Ischemic Reperfusion Injury”, Advanced Functional Materials, (2022), 32(16), 202204025. DOI: 10.1002/adfm.202204025.

uDepeng Zhao, Rui Zhang, Meizhen Dai, Hengqi Liu, Wei Jian, Fu-Quan Bai*, Xiang Wu*, "Constructing High Efficiency CoZn_xMn_2-xO₄ Electrocatalyst by Regulating the Electronic Structure and Surfuce Reconstruction", Small, (2022), 18 (4), 2107268. DOI: 10.1002/smll.202107268.

uMing-Xing Song*, Hai-Han Zhang, Xu-Hui Liu, Ye Ji, Xi-Lian Guo, Jia-Yu Yang, Zheng-Kun Qin*, Fu-Quan Bai*, Hong-Jie Zhang, "Theoretical study of the high intersystem spin crossing (ISC) ability of a series of iridium complexes with low efficiency roll-off properties", Applied Organometallic Chemistry, (2022), 36 (11), e6875. DOI: 10.1002/aoc.6875.

uRui Zhang, Zhi-Wei Wang, Zhao-Di Yang*, Fu-Quan Bai*, "Novel quadrilateral-pore 2D-COFs as visible-light driven catalysts evaluated by the descriptor of integrated pz-orbital population", Nanoscale, (2022), 14(42), 15713-15723. DOI: 10.1039/d2nr03706h.

uXue-Dan Ma, Zhen-Wei Tian, Ran Jia*, Fu-Quan Bai*, “B-N counterpart of biphenylene network: A theoretical investigation”, Applied Surface Science, (2022), 598, 153674. DOI: 10.1016/j.apsusc.2022.153674.

uChui-peng Kong, Yan-yan Hu, Fu-Quan Bai, Hong-Xing Zhang, Ran Jia*, “F-GDY and F-GDY/Graphene as anodes in lithium-ion batteries: A first-principle investigation”, Applied Surface Science, (2022), 595, 153543. DOI: 10.1016/j.apsusc.2022.153543. 

uAhmad Ostovari Moghaddam*, Dmitry Mikhailov, Rahele Fereidonnejad, Nataliya Shaburova, Denis Vinnik, Daniil Uchaev, Fu-Quan Bai, Dawid Janas, Evgeny Trofimov, “Phase formation, microhardness and magnetic properties of FeNiCrV-TiNb, (NiCoFeCuMn)3(AlTi) and (FeNiCoCrMn)(MoCr) high entropy intermetallic compounds”, Journal of Alloys and Compounds, (2022), 912, 165195. DOI: 10.1016/j.jallcom.2022.165195.  

uChaoran Dong, Kug-Seung Lee, Yoonjun Cho, Shi-Ping Wang, Xue-Wen Fan, Fu-Quan Bai, Jong Hyeok Park, Kan Zhang*, “Precise Synthesis of Single atom (Mo, W, Nb) Coordinated with Oxygen Functional Groups of Graphene Oxide for Stable and Selective Two-electron Oxygen Reduction in Neutral Media”, Journal of Materials Chemistry A, (2022), 10(17), 9488-9496. DOI: 10.1039/d1ta10529a. 

uMin Wu, Hao Liu, Hai-Chao Liu, Tong Lu, Shi-Ping Wang, Guang-Ming Niu, Lai-Zhi Sui, Fu-Quan Bai*, Bing Yang, Kai Wang, Xin-Yi Yang*, Bo Zou*, “Pressure-Induced Restricting Intermolecular Vibration of a Herringbone Dimer for Significantly Enhanced Multicolor Emission in Rotor-Free Truxene Crystals”, The Journal of Physical Chemistry Letters, (2022), 13(11), 2493–2499. DOI: 10.1021/acs.jpclett.2c00229.

uShi-Ping Wang, Xin-Zhao Wu, Si-Min Kong, Fu-Quan Bai*, Zhang Hong-Xing*, “Refine the evaluation of photophysical properties of organometallic chromophores under confined molecular crystal conditions”. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, (2022), 275, 121168. DOI: 10.1016/j.saa.2022.121168.

uFangfang Cao, Yanjuan Sang, Chaoying Liu*, Fuquan Bai, Lirong Zheng, Jinsong Ren*, Xiaogang Qu*, “Self-Adaptive Single-Atom Catalyst Boosting Selective Ferroptosis in Tumor Cells”, ACS Nano, (2022), 16(1), 855–868. DOI: 10.1021/acsnano.1c08464. 

uShamsa Bibi, Shafiq Ur-rehman*, Laryeb Khalid, Ijaz Ahmad Bhatti, Haq Nawaz Bhatti, Javed Iqbal, Fu Quan Bai, Hong-Xing Zhang, “Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study”, RSC Advances, (2022), 12(5), 2873-2887. DOI: 10.1039/D1RA09319C.

uYan Wang, Tong-Tong Jing, Jia-Ling Zhang, Yu-Ting Liu, Shi-Ping Wang, Qian-Feng Zhang, Pei-Zhi Zhang, Bi-Hai Tong*, Shang-Hui Ye*, Fu-Quan Bai*, “Neutral Pt(II) complexes containing diazafluorene derivative ligands and their electroluminescent properties”, Inorganic Chemistry Communications, (2022), 137, 109170, DOI: 10.1016/j.inoche.2021.109170.

uXiu-Guang Yi, Yin-Feng Wang*, Hua-Rong Zhang*, Jin-Hua Cai, Xue-Xia Liu, Jia Li, Zhi-Jun Wang, Fu-Quan Bai*, Zhi-Ru Li*, “Can a molecular switch exist in both superalkali electride and superalkalide forms?”, Physical Chemistry Chemical Physics, (2022), 24(9), 5690–5699. DOI: 10.1039/ d1cp05657c.

2021

uJi Bian, Ziqing Zhang, Jiannan Feng, Madasamy Thangamuthu, Fan Yang, Ling Sun, Zhijun Li, Yang Qu, Dongyan Tang, Zewei Lin, Fuquan Bai*, Junwang Tang*, and Liqiang Jing*, “Energy Platform for Directed Charge Transfer in the Cascade Z-Scheme Heterojunction：CO2 Photoreduction without a Cocatalyst”, Angewandte Chemie International Edition, (2021), 60(38), 20906-20914. DOI: 10.1002/anie.202106929.

uXi Chen, Malin Li, Shi-Ping Wang, Chunzhong Wang, Zexiang Shen, Fu-Quan Bai, Fei Du, “In Situ Fabrication of Cuprous Selenide Electrode via Selenization of Copper Current Collector for High-Efficiency Potassium-Ion and Sodium-Ion Storage”, Advanced Science, (2021), 2104630. DOI: 10.1002/advs.202104630. 

uS.-P. Wang, Y. Wang, F.-Y. Chen, H.-T. Wang, F.-K. Sheong, F.-Q. Bai, "Accurate Analysis of Anisotropic Carrier Mobility and Structure–property Relationships in Organic BOXD Crystalline Materials", Frontiers in Chemistry, (2021),775747. DOI10.3389/fchem.2021.775747.

uShamsa Bibi*, Faiza Farooq, Shafiq-urRehman*, Fu-Quan Bai, Hong-Xing Zhang, “DFT and TD-DFT studies of phenothiazine based derivatives as fluorescent materials for semiconductor applications”, Materials Science in Semiconductor Processing, (2021), 134, 106036. DOI: 10.1016/j.mssp.2021.106036.

uMaimoona Zia, Shabbir Muhammad, Shafiq-urRehman*, Shamsa Bibi*, Sumra Wajid Abbasi, Abdullah G. Al-Sehemi, Aijaz Rasool Chaudhary, Fu-Quan Bai, “Exploring the potential of novel phenolic compounds as potential therapeutic candidates against SARS-CoV-2, using quantum chemistry, molecular docking and dynamic studies”, Bioorganic & Medicinal Chemistry Letters, (2021),43, 128079. DOI: 10.1016/j.bmcl.2021.128079.

uMuhammad Shoaib, Shafiq Ur-Rehman*, Shamsa Bibi*, Inam Ullah, Saba Jamil, Javed Iqbal, Asma Alam, Ushna Saeed, Fu-Quan Bai, “Theoretical Investigation of Perylene Diimide derivatives as Acceptors to Match with Benzodithiophene based Donors for Organic Photovoltaic Devices”, Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics, (2021), 235 (4), 427-449. DOI: 10.1515/zpch-2019-1451.

uXiaofei Sun, Huihui Gong, Yuxi Zhang, Yuxin Tian, Hong-Xing Zhang, Fu-Quan Bai, Jian Wang, Keli Zhong*, Chuipeng Kong*, “Investigating phosphorescence capability of halogen-substituted metal-free organic molecules: A theoretical study”, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, (2021), 255, article 119642. DOI: 10.10016/j.saa.2020.119642.

uYadi Liu, Guang-Jin Zhao, Jing-Xuan Zhang, Fu-Quan Bai*, and Hong-Xing Zhang*, “First-principles investigation on the interfacial interaction and electronic structure of BiVO4/WO3 heterostructure semiconductor material”, Applied Surface Science, (2021), 549, 149309. DOI: 10.1016/j.apsusc.2021.149309.

uXi Chen, Hidehiro Sakurai, Huan Wang, Simeng Gao, Hong-Da Bi, and Fu-Quan Bai*, “Theoretical study on the molecular stacking interaction and charge transport properties of triazasumanene crystals -from explanation to prediction”, Physical Chemistry Chemical Physics, (2021), 23(8), 4681-4689. DOI: 10.1039/d0cp06102f. 

uShi-Ping Wang, Yuan Li, Zhi-Xiang Zhang, Yu Zhang, Yu Wang, Si-Min Kong, Hui-Cong Li, Wei Jian, Fu-Quan Bai*, and Hong-Xing Zhang*, “Computational Studies on the Materials Combining Graphene Quantum Dots and Pt Complexes with Adjustable Luminescence Characteristics”. Inorganic Chemistry, (2021), 60(3), 1480–1490. DOI: 10.1021/acs.inorgchem.0c02772. 

uXue-Wen Fan, Fu-Quan Bai* and Hong-Xing Zhang*, “Computational insight into newly anomalous delayed fluorescence emitters based on D-A-A structures”. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, (2021), 250, article 119392. DOI: 10.10016/j.saa.2020.119392.

2020

uXiaolei Guo, Nansong Zhu, Shi-Ping Wang, Guanghua Li, Fu-Quan Bai, Yi Li, Yonghao Han, Bo Zou, Xiao-Bo Chen, Zhan Shi, Shouhua Feng, “Stimuli-Responsive Luminescent Properties of Tetraphenylethene-Based Strontium and Cobalt Metal-Organic Frameworks”. Angewandte Chemie International Edition, (2020), 59(44), 19716-19721. DOI: 10.1002/anie. 202010326. 

uXinyi Ren, Song Liu, Huicong Li, Jie Ding, Linghui Liu, Zhichong Kuang, Ling Li, Hongbin Yang, Fu-Quan Bai*, Yanqiang Huang*, Tao Zhang, Bin Liu*, “Electron-Withdrawing Functional Ligand Promotes CO2 Reduction Catalysis in Single Atom Catalyst”. SCIENCE CHINA Chemistry, (2020), 63(12), 1727-1733. DOI: 10.1007/s11426-020-9847-9.

uWei Wei, Wenhui Ren, Wei Jian, Baohui Xia, Hongxing Zhang, Fu-Quan Bai*, Wei Li*, “Stability, Aromaticity, and Photophysical Behaviors of Macrocyclic Molecules: A Theoretical Analysis”. Frontiers in Chemistry, (2020), 8, 776. DOI: 10.3389/fchem.2018.00676.

uYuan Li, Xue-Wen Fan, Rong-Lin Zhong, Jie Chen, Fu-Quan Bai* and Hong-Xing Zhang*, “Interesting spin state properties of iron(II) polypyridine complexes substituted by fluorine: A theoretical study”. Organic Electronics, (2020), 85, 105884. DOI: 10.1016 /j.orgel.2020.105884.

uYuan Li, Xue-Wen Fan, Jian Wang, Chui-Peng Kong, Jie Chen, Shi-Ping Wang, Hui-Cong Li, Fu-Quan Bai* and Hong-Xing Zhang*, “Comparative study on the photophysical properties between carbine-based Fe (II) and Ru (II) complexes”. Applied Organometallic Chemistry, (2020), 34(10), e5821. DOI: 10.1002/aoc.5821.

uYunfei Liu, Tao Ding, Xiaotian Chen, Fu-Quan Bai*, Armando Genco, Haoran Wang, Chen Chen, Ping Chen, Marco Mazzeo*, Yuantao Zhang*, and Yu Duan*, “Highly Conductive Alkaline-Earth Metal Electrodes: The Possibility of Maintaining Both Low Work Function and Surface Stability for Organic Electronics”. Advanced Optical Materials, (2020), 8(15), 2000206. DOI: 10.1002/adom.202000206.

uRui Zhang, Wei Jian, Zhaodi Yang*, Fu-Quan Bai*, “Insights into the photocatalytic mechanism of the C4N/MoS2 heterostructure: A firstprinciple study”. Chinese Chemical Letters, (2020), 31(9), 2319-2324. DOI: 10.1016/j.cclet.2020.04.055.

uYu-Xin Tian, Jian Wang, Yu Wang, Fu-Quan Bai, Chui-Peng Kong*, Hong-Xing Zhang*, “Probing the effect of substituent groups in Ir(III) bis-tridentate complexes during deep-blue phosphorescent illuminating”. Organic Electronics, (2020), 84, 105803. DOI: 10.1016/j.orgel. 2020.105803.

uWei Jian, Ran Jia, Hong-Xing Zhang*, Fu-Quan Bai*, “Arranging strategies for A-site cation: impact on stability and carrier migration of hybrid perovskite material”. Inorganic Chemistry Frontiers, (2020), 7(8), 1741-1749. DOI: 10.1039/d0q100102c. 

uJia-Qi Zhou, Lei Li, Cong Fu, Jian Wang, Peng Fu, Chui-Peng Kong, Fu-Quan Bai, Roberts I. Eglitis, Hong-Xing Zhang*, Ran Jia*, “A novel T-C3N and seawater desalination”. Nanoscale, (2020), 12(8), 5055-5066. DOI: 10.1039/c9nr08108a.

uHui-Cong Li, Wei Jian, Yuan Li, Ran Jia, Jian Wang, Guang-Jin Zhao, Fu-Quan Bai*, Hong-Xing Zhang*, “How does the porphyrin-like vacancy affect the spectral properties of graphene quantum dots? A theoretical study”. Journal of Physics: Condensed Matter, (2020), 32(15), 155902. DOI: 10.1088/1361-648X/ab62bb.

uQiang Li, Jiaojiao Nie, Yaming Shan, Yuan Li, Jianshi Du, Lubao Zhu, Qingbiao Yang∗, Fu-Quan Bai*, “Water-soluble fluorescent probe for simultaneous detection of cyanide, hypochlorite and bisulfite at different emission wavelengths”. Analytical Biochemistry, (2020), 591, 113539. DOI: 10.1016/j.ab.2019.113539.

2019

uJun Wang, Hongpeng Li, Xi Chen*, Weiguang Shi*, Na Zhang, Fu-Quan Bai, Xiaofeng Wang, Sihan Wang, Xianming Xu, Libo Wang, “Concentration-induced structural diversity and catalytic activity of BF3/n-BuOH complexes for n-decene polymerization”. Chinese Journal of Chemical Engineering, (2020), 27(11), 2687–2695. DOI: 10.1016/ j.cjche.2019.05.006. 

uQiang Li, Yuan Li, Qingbiao Yang*, and Fu-Quan Bai, “Proline-derived Monodentate Organocatalyst for Asymmetric Reduction of Imine with HSiCl3”. CHEMISTRYSELECT, (2019), 4(33), 9590-9594. DOI: 10.1002/slct.201902699.

uFangyi Chen, Yu Wang, Wanxi Zhang, Taiji Tian, Binglian Bai, Haitao Wang*, Fu-Quan Bai*, Min Li*, “Role of Intermolecular Interactions in Molecular Packing of Alkoxy-Substituted Bis-1,3,4-oxadiazole Derivatives”. Crystal Growth & Design, (2019), 19(11), 6110−6113. DOI: 10.1021/acs.cgd.9b00216. 

uYuan Li, Xue-Wen Fan, Jie Chen, Fu-Quan Bai* and Hong-Xing Zhang*, “Theoretical study on the excited state decay properties of iron (II) polypyridine complexes substituted by bromine and chlorine”. RSC Advances, (2019), 9(54), 31621–31627. DOI: 10.1039/c9ra06366h. 

uWei Jian, Ran Jia, Jian Wang, Hong-Xing Zhang* and Fu-Quan Bai*, “Iron oxides with a reverse spinel structure: impact of active sites on molecule adsorption”. Inorganic Chemistry Frontiers, (2019), 6(10), 2810-2816. DOI: 10.1039/c9qi00790c. 

uWei Jian, Shi-Ping Wang, Hong-Xing Zhang* and Fu-Quan Bai*, “Disentangling the role of oxygen vacancies on the surface of Fe3O4 and γ-Fe2O3”. Inorganic Chemistry Frontiers, (2019), 6(10), 2660-2666. DOI: 10.1039/c9qi00351g. 

uLonglong Geng,‡ Wei Jian,‡ Pei Jing, Wenxiang Zhang, Wenfu Yan, Fu-Quan Bai*, Gang Liu*, “Crystal phase effect of iron oxides on the aerobic oxidative coupling of alcohols and amines under mild conditions: A combined experimental and theoretical study”. Journal of Catalysis, (2019), 377, 145-152. DOI: 10.1016/j.jcat.2019.06.018.

uLubao Zhu, Jiaojiao Nie, Qiang Li, Jianshi Du, Xuewen Fan, Fu-Quan Bai, Qingbiao Yang*, Yaming Shan*, Yaoxian Li, “Reaction-based fluorescent probe for differential detection of cyanide and bisulfite in the aqueous media”. Journal of Luminescence, (2019), 215, Article 116620. DOI: 10.1016/j.jlumin.2019.116620. 

uJi Bian, Jiannan Feng, Ziqing Zhang, Zhijun Li, Yuhang Zhang, Yadi Liu, Sharafat Ali, Yang Qu, Linlu Bai, Jijia Xie, Dongyan Tang, Xin Li, Fu-Quan Bai*, Junwang Tang*, Liqiang Jing*, “Dimension‐Matched Zinc Phthalocyanine/BiVO4 Ultrathin Nanocomposites for CO2 Reduction as Efficient Wide-Visible-Light-Driven Photocatalysts via a Cascade Charge Transfer”. Angewandte Chemie International Edition, (2019), 58, 10873-10878. DOI: 10.1002/anie.201905274. 

uWei Li, Wenhui Ren, Zhi Chen, Teng-Fei Lu*, Lei Deng, Jianfeng Tang, Xingming Zhang*, Liang Wang*, Fu-Quan Bai, “Theoretical design of porphyrin dyes with electron-deficit heterocycles towards near-IR light sensitization in dye-sensitized solar cells”. Solar Energy. (2019),188, 742–749. DOI: 10.1016/j.solener.2019.06.062. 

uMingxu Du,‡ Yu Wang,‡ Jiujiu Wang, Shuonan Chen, Zhen Wang, Shiping Wang, Fu-Quan Bai, Yu Liu*, Yue Wang*, “Novel sky blue heteroleptic iridium(III) complexes with finely-optimized emission spectra for highly efficient organic light-emitting diodes”. Journal of Materials Chemistry C, (2019), 7(19), 5579-5583. DOI: 10.1039/c9tc00918c.

uShamsa Bibi*, Shafiq-ur-Rehman, Ran Jia, Hong-Xing Zhang, Fu-Quan Bai*, “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-b’]dithiophene based donor molecules toward organic solar cells”. Solar Energy. (2019), 186, 311–322.DOI: 10.1016/j.solener.2019.04.043. 

uWei Wei, Wei Li, Bao-Hui Xia*, Hong-Xing Zhang, Fu-Quan Bai*, “Theoretical investigations of the aromaticity, stability and photophysical behaviors for expanded porphyrins”. Chemical Physics Letters, (2019), 728, 25--31. DOI: 10.1016/j.cplett.2019.04.067. 

uYuan Li, Xue-Wen Fan, Fu-Quan Bai*, Hong-Xing Zhang*, “Water-soluble fluorescent probe for multiple ions detection based on different pH moderation”. Organic Electronics, (2019), 70, 186-192. DOI: 10.1016/j.orgel.2019.04.017. 

uLingyan Meng, Fangyi Chen, Fu-Quan Bai, Binglian Bai, Haitao Wang*, Min Li*, “The effect of molecular structure on intramolecular charge-transfer in 1,3,4-oxadiazole derivatives”. Journal of Photochemistry and Photobiology A: Chemistry, (2019), 377, 309–317. DOI: 10.1016/ j.jphotochem.2019.04.011. 

uZheng Wang, Tongfa Liu, Xia Long, Yuan Li, Fu-Quan Bai, Shihe Yang*, “Understanding the Diverse Coordination Modes of Thiocyanate Anion on Solid Surfaces”. Journal of Physical Chemistry C, (2019), 123 (14), 9282–9291. DOI: 10.1021/acs.jpcc.9b01457. 

uYu Wang, Peng Bao*, Jian Wang, Ran Jia, Fu-Quan Bai*, Hong-Xing Zhang*, Correction to “Comprehensive Investigation into Luminescent Properties of Ir(III) Complexes: An Integrated Computational Study of Radiative and Nonradiative Decay Processes”. Inorganic Chemistry, (2019), 58(7), 4699–4699. DOI: 10.1021/acs.inorgchem.9b00580. 

uXiaoyin Xie, Zhihai Liu, Fu-Quan Bai*, Hong-Xing Zhang*, “Study on the spectral complementary composite dye molecules designed for high performance dye-sensitized solar cells: A theoretical investigation”. Computational and Theoretical Chemistry, (2019), 1154, 44-49. DOI: 10.1016/j.comptc.2019.03.017. 

uDongqin Yu, Yijia Guan, Fu-Quan Bai, Zhi Du, Nan Gao, Jinsong Ren, Xiaogang Qu*, “Metal–Organic Frameworks Harness Cu Chelating and Photooxidation Against Amyloid b Aggregation in Vivo”. Chemistry-A European Journal, (2019), 25 (14), 3489--3495. DOI: 10.1002/chem.201805835. 

uXiaoyin Xie, Zhihai Liu, Wei Li, Fu-Quan Bai*, Eun-Cheol Lee*, Hong-Xing Zhang*, “Theoretical study on organic dyes with tunable π-spacers for dye-sensitized solar cells: Inspired by the organic polymer photovoltaics”. Chemical Physics Letters, (2019), 719, 39-44. DOI: 10.1016/j.cplett.2019.01.047. 

uJian-Ying Xi, Ran Jia*, Wei Li, Jian Wang, Fu-Quan Bai, Roberts I. Eglitis, Hong-Xing Zhang*, “How does graphene enhance the photoelectric conversion efficiency of dye sensitized solar cells? An insight from a theoretical perspective”. Journal of Materials Chemistry A, (2019), 7(6), 2730-2740. DOI: 10.1039/c8ta06872k.

uXi Chen*, Huan Wang, Baohui Wang, Yuanyuan Wang, Xingyi Jin∗, Fu-Quan Bai*, “Charge transport properties in organic D-A mixed-stack complexes based on corannulene and sumanene derivatives-a theoretical study”. Organic Electronics, (2019), 68, 35-44. DOI: 10.1016/j.orgel.2019.01.034. 

uXiaoyin Xie, Zhi-Hai Liu, Fu-Quan Bai*, Hong-Xing Zhang*, “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”. Frontiers in Chemistry, (2019), 6, 676. DOI: 10.3389/fchem.2018.00676.

uMiao Xie*, Li Hao, Ran Jia, Jinjian Wang, Fu-Quan Bai*, “Theoretical study on the influence of electric field direction on the photovoltaic performance of aryl amine organic dyes for dye-sensitized solar cells”. New Journal of Chemistry, (2019), 43(2), 651-661. DOI: 10.1039/c8nj04360d. 

uZheng-Kun Qin, Ke-Chuan He, Peng Lü, Ming-Xing Song*, Yong-Ling Zhang, Chun-Xu Wang, Shu-Yan Song, Shi-Quan Lü, Fu-Quan Bai*, Hong-Jie Zhang, “DFT and TD-DFT study of iridium complexes with low-color-temperature and low-efficiency roll-off properties”. Applied Organometallic Chemistry, (2019), 33, e4563. DOI: 10.1002/aoc.4563. 

uMing-Xing Song*, Ke-Chuan He, Peng Lü, Li-Jun Wang, Ya-Qi Cao, Shu-Yan Song, Xiang-Wei Meng, Shi-Quan Lü, Zheng-Kun Qin*, Fu-Quan Bai*, Hong-Jie Zhang, “DFT and TD-DFT study a series of blue and green iridium complexes with mesityl-phenyl-imidazole ligand”. Organic Electronics, (2019), 64, 181-187. DOI: 10.1016/ j.orgel.2018.10.031. 

2018

uXin Gao, Chui-peng Kong*, Ran Jia, Wei Jian, Jian Wang, Fu-Quan Bai, Hong-xing Zhang*, “Influence of one-dimensional TiO2 nanotube on interfacial electron transfer in dye-sensitized solar cells: Insights from theoretical investigation”. Solar Energy. (2018), 176, 545–555. DOI: 10.1016/j.solener.2018.10.061. 

uXiaoyu Ma, Jie Liang, Fu-Quan Bai, Kaiqi Ye*, Jianing Xu, Dongxia Zhu*, Martin R. Bryce*, “New Mixed-C^N Ligand Tris-Cyclometalated IrIII Complexes for Highly-Efficient Green Organic Light-Emitting Diodes with Low Efficiency Roll-Off”. European Journal of Inorganic Chemistry, (2018), (42), 4614-4621. DOI: 10.1002/ejic. 201800550. 

uXiaoyu Ma, Yu Wang, Yong Fan*, Fuquan Bai, Jianing Xu*, “Accurate Control of Deuterated Locations and Amount of Deep Blue Ir(dfpypy)2pic for Phosphorescent Efficiency Enhancement: Evaluations from Theoretical Aspect”. Chemical Research in Chinese Universities. (2018), 34(5), 781-785. DOI: 10.1007/s40242-018-8086-1. 

uJing-Jing Huang, Jie-Hui Yu*, Fu-Quan Bai*, Ji-Qing Xu, “White-Light-Emitting Materials and Highly Sensitive Detection of Fe3+ and Polychlorinated Benzenes Based on Ln-Metal−Organic Frameworks”. Crystal Growth & Design, (2018), 18(9), 5353−5364. DOI: 10.1021/acs.cgd.8b00773. 

uTeng-Fei Lu, Wei Li*, Jie Chen, Jianfeng Tang, Fu-Quan Bai, Hong-Xing Zhang*, “Promising pyridinium ylide based anchors towards high-efficiency dyes for dye-sensitized solar cells applications: Insights from theoretical investigations”. Electrochimica Acta, (2018), 283, 1798-1805. DOI: 10.1016/j.electacta.2018.07.108.

uXingyi Jin, Libo Sun, Dongyuan Li*, Cheng-Long Wang, Fu-Quan Bai, “Efficiency difference between furan- and thiophene-based D–pi–A dyes in DSSCs explained by theoretical calculations”. RSC Advances, (2018), 8(52), 29917–29923. DOI: 10.1039/ c8ra04450c. 

uYu Wang, Jian Wang, Hong-Xing Zhang*, Imre Miklós Szilágyi*, Fu-Quan Bai*, “Strategies on Cyclometalating Ligand Substitution of Several Ir(III) Complexes: Theoretical Investigation of Different Molecular Behaviors”. Organometallics, (2018), 37(15), 2491−2499. DOI: 10.1021/acs.organomet.8b00293. 

uLi Li, Minghui Zan, Xingwang Qie, Peng Miao, Juan Yue, Zhimin Chang, Zheng Wang, Fu-Quan Bai, Hong-Xing Zhang, James K. Ferri, Wen-Fei Dong*, “A highly selective fluorescent probe for cyanide ion and its detection mechanism from theoretical calculations”. Talanta, (2018), 185, 1–6. DOI: 10.1016/j.talanta.2018.03.013. 

uYu Wang, Peng Bao*, Jian Wang, Ran Jia, Fu-Quan Bai*, Hong-Xing Zhang*, “Comprehensive Investigation into Luminescent Properties of Ir(III) Complexes: An Integrated Computational Study of Radiative and Nonradiative Decay Processes”. Inorganic Chemistry, (2018), 57(11), 6561–6570. DOI: 10.1021/acs.inorgchem.8b00705. 

uYu Wang, Fu-Quan Bai*, Xiaoyu Ma, Hong-Xing Zhang*, “A complete evaluation from theoretical aspect on the phosphorescent efficiency improvement through ancillary ligands modifications of a blue Ir (III) complex”. Organic Electronics, (2018), 59, 293-330. DOI: 10.1016/j.orgel.2018.05.016. 

uYu Wang, Fu-Quan Bai*, Hong-Xing Zhang*, “Intrinsic quantum efficiency enhancement in well-known Ir(III) complexes by virtue of a simple and controllable deuteriation strategy”. Materials Chemistry Frontiers, (2018), 2(6), 1215--1224. DOI: 10.1039/c8qm00061a. 

uXingyi Jin*, Dongyuan Li, Libo Sun, Cheng-Long Wang, Fu-Quan Bai*, “Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells”. RSC Advances, (2018), 8(35), 19804–19810. DOI: 10.1039/c8ra02974a. 

uJian-Po Zhang, Ying Wang, Jian-Bo Ma, Li Jin*, Fang-Tong Liu, Fu-Quan Bai*, “Density functional theory investigation on iridium(III) complexes for efficient blue electrophosphorescence”. RSC Advances, (2018), 8(35), 19437–19448. DOI: 10.1039/c8ra02858c. 

uYu Zhang, Zhi-Xiang Zhang, Yu Wang, Hui Li, Fu-Quan Bai*, Hong-Xing Zhang*, “The effect of the embedded o-carborane ligand on the photophysical properties of a cyclometalated Pt(II) complex: a theoretical investigation”. Inorganic Chemistry Frontiers, (2018), 5(5), 1016-1025. DOI: 10.1039/c8qi00071a. 

uHao Zheng, Yang Zhao, Ming-Xing Song, Jin Wang*, Li-Qiao Chen*, Lei Sun, Fu-Quan Bai*, “Influences of donor/acceptor ratio on the optical and electrical properties of the D/A alternating model oligomers: A density functional theory study”. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, (2018), 199, 260–270. DOI: 10.10016/j.saa.2018.03.067. 

uXiao-Mei Liu, Xing-Yi Jin, Zhi-Xiang Zhang, Jian Wang*, Fu-Quan Bai*, “Theoretical study on the reaction mechanism of the thermal cis–trans isomerization of fluorinesubstituted azobenzene derivatives”. RSC Advances, (2018), 8(21), 11580–11588. DOI: 10.1039/ c8ra01132j. 

uMiao Xie, Fu-Quan Bai, Jinjian Wang, Yue-Qing Zheng*, Zhenyang Lin*, “Theoretical investigations on the unsymmetrical effect of b-link Zn–porphyrin sensitizers on the performance for dye-sensitized solar cells”. Physical Chemistry Chemical Physics, (2018), 20(5), 3741--3751. DOI: 10.1039/c7cp07115a. 

uQiang Li, Yuan Li, Jingdong Wang, Yingjie Lin, Zhonglin Wei, Haifeng Duan, Qingbiao Yang*, Fuquan Bai*, Yaoxian Li, “An efficient proline-based homogeneous organocatalyst with recyclability”. New Journal of Chemistry, (2018), 42(2), 827--831. DOI: 10.1039/c7nj03912c. 

uLi Li, Minghui Zan, Xingwang Qie, Juan Yue, Peng Miao, Mingfeng Ge, Zhimin Chang, Zheng Wang, Fu-Quan Bai, Hong-Xing Zhang, James K. Ferri, and Wen-Fei Dong*, “Theoretical Study on the Photoinduced Electron Transfer Mechanisms of Different Peroxynitrite Probes”. Journal of Physical Chemistry A, (2018), 122 (1), 217–223. DOI: 10.1021/acs.jpca.7b10716. 

2017

uNing Lu, Fu-Quan Bai, Yanhong Fang, Zhonglin Wei, Jungang Cao, Dapeng Liang, Yingjie Lin*, Haifeng Duan*, “Bifunctional Phase-Transfer Catalysts Catalyzed Diastereo- and Enantioselective Aza-Henry Reaction of β,γ-Unsaturated Nitroalkenes With Amidosulfones”. Advanced Synthesis & Catalysis, (2017), 359(23), 4111–4116. DOI: 10.1002/adsc.201700787. 

uZhi-Xiang Zhang, Wei Wei, Fu-Quan Bai*, Shamsa Bibi, Hong-Xing Zhang*, “The phosphorescence properties of a series of diarylethene-containing platinum complexes: the effect of ligand photoisomerization”. Organic Chemistry Frontiers, (2017), 4(11), 2191-2201. DOI: 10.1039/C7QO00476A. 

u Teng-Fei Lu, Wei Li*, Fu-Quan Bai, Ran Jia, Jie Chen*, Hong-Xing Zhang*, “Anionic ancillary ligands in cyclometalated Ru(II) complex sensitizers improve photovoltaic efficiency of dye-sensitized solar cells: insights from theoretical investigations”. Journal of Materials Chemistry A, (2017), 5(30), 15567-15577. DOI: 10.1039/c7ta03360e. 

uChang-Yuan Su, Hui Cheng, Wei Li, Zhao-Qing Liu,* Nan Li, Zhufeng Hou, Fu-Quan Bai, Hong-Xing Zhang, Tian-Yi Ma*, “Atomic Modulation of FeCo–Nitrogen–Carbon Bifunctional Oxygen Electrodes for Rechargeable and Flexible All-Solid-State Zinc–Air Battery”. Advanced Energy Materials, (2017), 7(13), 1602420. DOI: 10.1002/aenm.201602420. (Inside Front Cover DOI: 10.1002/aenm.201770067.).

uXin Wang, Fu-Quan Bai*, Yingtao Liu, Yu Wang, Hong-Xing Zhang*, Zhenyang Lin*, “A Computational Way To Achieve More Effective Candidates for Photodynamic Therapy”. Journal of Chemical Information and Modeling, (2017), 57 (5), 1089–1100. DOI: 10.1021/acs.jcim.7b00142. 

uWei Li, Jin Liu, Fu-Quan Bai, Hong-Xing Zhang*, Oleg V. Prezhdo*, “Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study”. ACS Energy Letters, (2017), 2, 1270−1278. DOI: 10.1021/acsenergylett.7b00183. 

uWei Wei, Fu-Quan Bai, Bao-Hui Xia, Jian Wang*, Hong-Xing Zhang*, “A density functional theory investigation of the stability, aromaticity, and photophysical behavior for the highly conjugated macrocycles containing 4 pyrroles”. Journal of Physical Organic Chemistry, (2017), 30(5), e3617. DOI: 10.1002/ poc.3617. 

uLing-Jun He, Jie Chen, Fu-Quan Bai, Ran Jia, Jian Wang*, Hong-Xing Zhang*, “Fine-tuning p-spacer for high efficiency performance DSSC: A theoretical exploration with D-pi-A based organic dye”. Dyes and Pigments, (2017), 141, 251-261. DOI: 10.1016/ j.dyepig.2017.02.023. 

uYing-Tao Liu, Yan-Rong Li, Xin Wang*, Fu-Quan Bai*, “Theoretical investigation of N^C^N-coordinated Pt(II) and Pd(II) complexes for long-lived two-photon photodynamic therapy”. Dyes and Pigments, (2017), 142, 55–61. DOI: 10.1016/j.dyepig.2017.03.020. 

uHong-Wei Fan, Fu-Quan Bai*, Zhi-Xiang Zhang, Yu Wang, Ze-Xing Qu, Rong-Lin Zhong, Hong-Xing Zhang*, “Theoretical investigation on the effect of ancillary ligand modification for highly efficient phosphorescent platinum(II) complex design”. RSC Advances, (2017), 7(28), 17368–17376. DOI: 10.1039/c7ra00705a. 

uZhi-Xiang Zhang, Pi-Xia Wang, Fu-Quan Bai*, Chui-Peng Kong, Hong-Xing Zhang*, “Theoretical Analysis of Electrochromism Under Redox of Bis(3-thienyl)/(2-thienyl)hexafluorocyclopentene: Effect of Charged and Substituted Systems”. Physical Chemistry Chemical Physics, (2017), 19, 9281-9291. DOI: 10.1039/c7cp00262a. 

uPi-Xia Wang, Fu-Quan Bai*, Zhi-Xiang Zhang, Yong-Peng Wang, Jian Wang*, Hong-Xing Zhang, “The theoretical study of substituent and charge effects in the conformational transformation process of molecular machine unit spiropyran”. Organic Electronics, (2017), 45, 33-41. DOI: 10.1016/ j.orgel.2017.02.031.

2016

uJie Chen, Jian Wang, Fu-Quan Bai, Tian Cui, Hong-Xing Zhang, Le-Sheng Teng*, “Theoretical Studies of Spectroscopic Properties of Several Binding Models of Z907 to TiO2 Surface in Dye-Sensitized Solar Cell”. Science of Advanced Materials, (2016), 8(9), 1719-1727. DOI: 10.1166/sam.2016.2778. 

uXiao-Fei Sun, Zhi-Xiang Zhang, Wei Li, Fu-Quan Bai, Jian Wang, Ran Jia, Chui-Peng Kong*, Hong-Xing Zhang*, “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”. RSC Advances, (2016), 6(106), 104735–104741. DOI: 10.1039/ c6ra23724j. 

uMiao Xie, Fu-Quan Bai*, Hong-Xing Zhang, Yue-Qing Zheng*, “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”. Journal of Materials Chemistry C, (2016), 4(42), 10130-10145. DOI: 10.1039/C6TC02457B.

uTeng-Fei Lu, Wei Li, Jie Chen*, Fu-Quan Bai, Jian Wang, Ling-Jun He, Hong-Xing Zhang*, “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”. Physical Chemistry Chemical Physics, (2016), 18(42), 29591-29599. DOI: 10.1039/c6cp05649k. 

uLing-Jun He, Jie Chen, Fu-Quan Bai, Ran Jia, Jian Wang*, Hong-Xing Zhang*, “The influence of a dye-TiO2 interface on DSSC performance: a theoretical exploration with a ruthenium dye”. RSC Advances, (2016), 6(85), 81976-81982. DOI: 10.1039/c6ra16173a. 

uMing-Xing Song, Yuan Li, Duo Xu, Rui-Ping Deng, Fu-Quan Bai*, Zheng-Kun Qin*, “New exploration towards dinuclear iridium(II) complexes materials under chlorine-bridged precursor”. RSC Advances, (2016), 6(73), 68960–68963. DOI: 10.1039/C6RA10577G. 

uMingxing Song, Jian Huang, Fu-Quan Bai, Chunxu Wang, Hongbo Liu, Jin Wang, Dongfei Li, Zhengkun Qin, “A Series of Pure Orange-yellow Iridium Complexes with Low Efficiency Roll-off: A Computational Study”. Chemical Research in Chinese Universities. (2016), 32(3), 451-454. DOI: 10.1007/s40242-016-5425-y. 

uYong-Peng Wang, Zhi-Xiang Zhang, Miao Xie, Fu-Quan Bai*, Pi-Xia Wang, Hong-Xing Zhang, “Theoretical study on thermal cis-to-trans isomerization of BF2-coordinated azo compounds of the para-substitution with electron donating groups”. Dyes and Pigments, (2016), 129, 100-108. DOI: 10.1016/ j.dyepig.2016.02.025. 

uXi Chen, Fu-Quan Bai*, Yongan Tang, Hong-Xing Zhang*, “How the Substituents in Corannulene and Sumanene Derivatives Alter Their Molecular Assemblings and Charge Transport Properties?—A Theoretical Study with a Dimer Model”. Journal of Computational Chemistry, (2016), 37(9), 813-824. DOI: 10.1002/jcc.24271. 

uTing-Ting Feng, Fu-Quan Bai*, Li-Ming Xie, Yongan Tang, Hong-Xing Zhang*, “Theoretical study and design of highly efficient platinum(II) complexes bearing tetradentate ligands for OLED”. RSC Advances, (2016), 6(14), 11648–11656. DOI: 10.1039/ c5ra22754b. 

uLi Li, Yi Zhang, Zhimin Chang, Fu-Quan Bai, Hong-Xing Zhang, James K. Ferri, Wen-Fei Dong*, “Theoretical study on fluorescent probes for cyanide based on the indolium functional group”. Organic Electronics, (2016), 30, 1-11. DOI: 10.1016/ j.orgel.2015.12.002. 

uXin Wang, Fu-Quan Bai*, Ying-Tao Liu, Jian Wang, Hong-Xing Zhang*, “Theoretical investigation on the spectroscopic properties of Zn porphyrin and Zn tetrapyrrin”. Synthetic Metals, (2016), 213, 18-24. DOI: 10.1016/ j.synthmet.2015.12.023. 

uMo Xie, Fu-Quan Bai*, Jian Wang, Chui-Peng Kong, Jie Chen, Hong-Xing Zhang*, “Theoretical description of dye regeneration on the TiO2–dye–electrolyte model”. Computational Materials Science, (2016), 111, 239–246. DOI: 10.1016/ j.commatsci.2015.09.043. 

2015

uXin Wang, Fu-Quan Bai*, Miao Xie, Li Hao, Hong-Xing Zhang*, “A theoretical investigation on the p-conjugation effect on the structures and spectral properties of tetra pyrrole zinc complexes”. Synthetic Metals, (2015), 210 (part B), 258-267. DOI: 10.1016/j.synthmet.2015.10.012. 

uLi Hao, Jian Wang, Fu-Quan Bai*, Mo Xie, Hong-Xing Zhang*, “Enhancing Electron Injection in Dye-Sensitized Solar Cells by Adopting W6+-Doped TiO2 Nanowires: A Theoretical Study”. European Journal of Inorganic Chemistry, (2015), (33), 5563–5570. DOI: 10.1002/ejic.201500813. 

uHaitao Wang, Fangyi Chen, Xiaoshi Jia, Huimin Liu, Xia Ran, Mahesh Kumar Ravva, Fu-Quan Bai, Songnan Qu, Min Li*, Hong-Xing Zhang*, Jean-Luc Bredas*, “Controllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivatives”. Journal of Materials Chemistry C, (2015), 3(44), 11681-11688. DOI: 10.1039/c5tc02445e.

uXiu-Jun Zheng, Dong-Mei Su, Fu-Quan Bai, Hong-Xing Zhang, Yuan-Ru Guo*, Qing-Jiang Pan*, “A relativistic DFT probe of energetics and structural properties of catalytically important macrocyclic diuranium(III) complexes”. Inorganica Chimica Acta, (2015), 437, 95–102. DOI: 10.1016/j.ica.2015.08.011. 

uLi Hao, Fu-Quan Bai*, Chui-Peng Kong, Shamsa Bibi, Hong-Xing Zhang*, “Theoretical studies of heteroatom-doping in TiO2 to enhance the electron injection in dye-sensitized solar cells”. RSC Advances, (2015), 5(97), 79868-79873. DOI: 10.1039/c5ra15282h. 

uHaitao Wang, Huimin Liu, Fu-Quan Bai, Songnan Qu, Xiaoshi Jia, Xia Ran, Fangyi Chen, Binglian Bai, Chengxiao Zhao, Zibai Liu, Hong-Xing Zhang*, Min Li*, “Theoretical and experimental study on intramolecular charge-transferin symmetric bi-1,3,4-oxadiazole derivatives”. Journal of Photochemistry and Photobiology A: Chemistry, (2015), 312, 20–27. DOI: 10.1016/j.jphotochem.2015.07.006. 

uMiao Xie, Jian Wang, Jie Ren, Li Hao, Fu-Quan Bai*, Qing-Jiang Pan*, Hong-Xing Zhang*, “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?”. Organic Electronics, (2015), 26, 164-175. DOI: 10.1016/j.orgel.2015.07.045. 

uLi Hao, Jian Wang, Fu-Quan Bai*, Miao Xie, Hong-Xing Zhang*, “Theoretical studies of fluorine substituent effect on organic photo-sensitizers in dye sensitized solar cells”. Computational and Theoretical Chemistry, (2015), 1067, 119-128. DOI: 10.1016/ j.comptc.2015.05.018. 

uJie Ren, Fu-Quan Bai, Hong-Xing Zhang*, “The induced current strengths and aromatic pathways of heteroporphyrins and their antiaromatic derivatives”. International Journal of Quantum Chemistry, (2015), 115(15), 983-988. DOI: 10.1002/qua.24932. 

uXi Chen, Fu-Quan Bai*, Hai-Tao Wang, Hong-Xing Zhang*, Yongan Tang, “The impact of molecular stacking interactions on the electronic structure and charge transport properties in distyrylbenzene (DSB-) based D-A complexes: a theoretical study”. RSC Advances, (2015), 5(59), 47681-47691. DOI: 10.1039/c5ra06497j. 

uMo Xie, Jian Wang, Fu-Quan Bai*, Li Hao, Hong-Xing Zhang*, “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- source (X = I, Br)”. Dyes and Pigments, (2015), 120, 74-84. DOI: 10.1016/j.dyepig.2015.03.026. 

uMiao Xie, Jian Wang, Hong-Qiang Xia, Fu-Quan Bai*, Ran Jia, Jin-Gun Rim, Hong-Xing Zhang*, “Theoretical studies on the spectroscopic properties of porphyrin derivatives for dye-sensitized solar cell application”. RSC Advances, (2015), 5(42), 33653-33665. DOI: 10.1039/c4ra17080f. 

uLi-Ming Xie, Fu-Quan Bai*, Wei Li, Zhi-Xiang Zhang, Hong-Xing Zhang*, “Theoretical research on the effect of regulated π-conjugation on the photophysical properties of Ir(III) complexes”. Physical Chemistry Chemical Physics, (2015), 17(15), 10014--10021. DOI: 10.1039/c5cp00211g. 

uTadashi Ema*, Kazuki Fukuhara, Takashi Sakai*, Masaki Ohbo, Fu-Quan Bai, Jun-ya Hasegawa*, “Quaternary ammonium hydroxide as a metal-free and halogen-free catalyst for the synthesis of cyclic carbonates from epoxides and carbon dioxide”. Catalysis Science & Technology, (2015), 5(4), 2314–2321. DOI: 10.1039/c5cy00020c. 

uLi Li, Fu-Quan Bai*, Hong-Xing Zhang*, “Theoretical Investigation on Excited-State Cyclization Reactions of Platinum-Sensitized Dithienylethene Complexes”. Journal of Physical Chemistry A, (2015), 119 (12), 2819−2828. DOI: 10. 10.1021/jp412562j. 

u Miao Xie, Jie Chen, Jian Wang, Chui-Peng Kong, Fu-Quan Bai*, Ran Jia, Hong-Xing Zhang*, “Exploring the sensitization properties of thienyl‑functionalized tripyrrole Ru(II) complexes on TiO2 (101) surface: a theoretical study”. Theoretical Chemistry Accounts, (2015), 134(4), Article Number: 44. DOI: 10.1007/s00214-015-1645-3. 

uZhi-Xiang Zhang, Li Li, Fu-Quan Bai*, Hong-Xing Zhang*, “Theoretical investigation on a series of novel S,S-dioxide diarylethenes with abnormal photochromic properties and design of new dyads”. New Journal of Chemistry, (2015), 39(3), 1634-1642. DOI: 10.1039/c4nj01471e. 

uQing Guo, Lijuan Wang, Fu-Quan Bai, Yuanfei Jiang, Jing Guo, Bin Xu, Wenjing Tian*, “Polymorphism dependent charge transport property of 9,10-bis((E)-2-(pyrid-2-yl)vinyl) anthracene: a theoretical study”. RSC Advances, (2015), 5(24), 18875-18880. DOI: 10.1039/c4ra14274h. 

uChun-Mei Lv, Yong-Ming Wang, Fu-Quan Bai, Hong-Xing Zhang, Qing-Jiang Pan*, “Tuning electronic structures of uranyl fluorides via increasing equatorial pyridyl number and extending pyridyl conjugation”. Computational and Theoretical Chemistry, (2015), 1051, 144-150. DOI: 10.1016/j.comptc.2014.11.008. 

uWei Li, Fu-Quan Bai*, Jie Chen, Jian Wang, Hong-Xing Zhang*, “Planar amine-based dye features the rigidified O-bridged dithiophene π-spacer: A potential high-efficiency sensitizer for dye-sensitized solar cells application”. Journal of Power Sources, (2015), 275, 207-216. DOI:10.1016/j.jpowsour.2014.11.013. 

uLi Li, Fu-Quan Bai*, Hong-Xing Zhang*, “Theoretical investigation on remote-control photocycloreversion of dithienylethene driven by azobenzene chromophores”. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, (2015), 137, 987-994. DOI: 10.1016/j.saa.2014.08.130. 

uHong-Qiang Xia, Jian Wang, Fu-Quan Bai*, Hong-Xing Zhang*, “Theoretical studies of electronic and optical properties of the triphenylamine-based organic dyes with diketopyrrolopyrrole chromophore”. Dyes and Pigments, (2015), 113, 87-95. DOI: 10.1016/j.dyepig.2014.07.033. 

uMing-Xing Song, Guo-Feng Wang, Jin Wang, Yu-Hai Wang, Fu-Quan Bai*, Zheng-Kun Qin*, “Theoretical study on a series of iridium complexes with low efficiency roll-off property”. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, (2015), 134, 406-412. DOI: 10.1016/j.saa.2014.06.088. 

2015年及其以前的文章

https://orcid.org/0000-0001-9398-1407