Publications

2015
2016
2017
2018
2019
2020

2015

  1. Sandro Giuseppe Chiodo and Tzonka Mineva, Application of vibrational correlation formalism to internal conversion rate: Case study of Cun (n = 3, 6, and 9) and H2/Cu3. The Journal of Chemical Physics 142, 114311 (2015). (doi)
  2. Michael Wykes, Sang Kyu Park, Santanu Bhattacharyya, Shinto Varghese, Ji Eon Kwon, Dong Ryeol Whang,  Ilhun Cho, Reinhold Wannemacher, Larry Lüer, Soo Young Park, and Johannes Gierschner, Excited State Features and Dynamics in a Distyrylbenzene-Based Mixed Stack Donor−Acceptor Cocrystal with Luminescent Charge Transfer Characteristics. J. Phys. Chem. Lett. 2015, 6, 3682−3687. (doi)
  3. Zhengyan Zhao, Juanyuan Hao, Xuedan Song, Suzhen Ren and Ce Hao, A sensor for formaldehyde detection: luminescent metal–organic framework [Zn2(H2L)(2,20-bpy)2(H2O)]n. RSC Adv., 2015, 5, 49752–49758. (doi)

2016

  1. Daniel Escudero, Revising Intramolecular Photoinduced Electron Transfer (PET) from First-Principles. Acc. Chem. Res. 2016, 49, 1816−1824. (doi)
  2. Jianzhong Fan, Lei Cai, Lili Lin, Chuankui Wang, Understanding the light-emitting mechanism of an X-shape organic thermally activated delayed fluorescence molecule: First-principles study. Chemical Physics Letters 664 (2016) 33–38. (doi)
  3. Jianzhong Fan, Lei Cai, Lili Lin, and Chuan-Kui Wang, Dynamics of Excited States for Fluorescent Emitters with Hybridized Local and Charge-Transfer Excited State in Solid Phase: A QM/MM Study. J. Phys. Chem. A 2016, 120, 9422−9430. (doi)

2017

  1. Lei Cai, Jianzhong Fan, Xiangpeng Kong, Lili Lin, and Chuan-Kui Wang,  Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular p–p interaction between donor and acceptor. Chin. Phys. B Vol. 26, No. 11 (2017) 118503. (doi)
  2. Ishani Majumder, Prateeti Chakraborty, Sanchari Dasgupta, Chiara Massera, Daniel Escudero, and Debasis Das, A Deep Insight into the Photoluminescence Properties of Schiff Base CdII and ZnII Complexes. Inorg. Chem. 2017, 56, 12893-12901. (doi)
  3. Jianzhong Fan, Lili Lin and Chuan-Kui Wang, Excited state properties of non-doped thermally activated delayed fluorescence emitters with aggregation-induced emission: a QM/MM study. J. Mater. Chem. C, 2017, 5, 8390-8399. (doi)
  4. Lili Lin, Zhongjie Wang, Jianzhong Fan, Chuankui Wang, Theoretical insights on the electroluminescent mechanism of thermally activated delayed fluorescence emitters. Organic Electronics 41 (2017) 17-25. (doi)
  5. LingLing Lv, Kun Yuan, YongCheng Wang, Theoretical studying of basic photophysical processes in a thermally activated delayed fluorescence copper(I) complex: Determination of reverse intersystem crossing and radiative rate constants. Organic Electronics 51 (2017) 207-219. (doi)
  6. Lili Lin, Jianzhong Fan, Chuan-Kui Wang, Theoretical perspective for internal quantum efficiency of thermally activated delayed fluorescence emitter in solid phase: A QM/MM study. Organic Electronics 51 (2017) 349-356. (doi)
  7. Jianzhong Fan, Lei Cai, Lili Lin and Chuan-Kui Wang, Excited state dynamics for hybridized local and charge transfer state fluorescent emitters with aggregation-induced emission in the solid phase: a QM/MM study. Phys. Chem. Chem. Phys., 2017, 19, 29872-29879. (doi)
  8. Jianzhong Fan, Lili Lin and Chuan-Kui Wang, Molecular stacking effect on photoluminescence quantum yield and charge mobility of organic semiconductors. Phys. Chem. Chem. Phys., 2017, 19, 30147-30156. (doi)
  9. Lili Lin, Jianzhong Fan,  Lei Cai and Chuan-Kui Wang, Theoretical perspective of the excited state intramolecular proton transfer for a compound with aggregation induced emission in the solid phase. RSC Adv., 2017, 7, 44089–44096. (doi)
  10. Chun Zhang, Jing-Fu Guo, Ai-Min Ren and Dan Wang, A theoretical investigation of the two-photon absorption and fluorescent properties of coumarinbased derivatives for Pd2+ detection. RSC Adv., 2017, 7, 49505–49517. (doi)
  11. Tong Huan, Zhao Zhengyan, Li Guanglan, Gao Liguo, ZhaoNingjiu, Li Peng, Jia Yan, Zhou Chenyang, Zhang Mingzhen, Wang Yong, Hao Ce, Tang Xiaoying, TDDFT study on recognition mechanism for the oxygen sensing of the cyclometalated platinum (II) complex. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 183 (2017) 371–377. (doi)

2018

  1. Changjiang Zhou, Shitong Zhang, Yu Gao, Haichao Liu, Tong Shan, Xiaoming Liang, Bing Yang, and Yuguang Ma, Ternary Emission of Fluorescence and Dual Phosphorescence at Room Temperature: A Single-Molecule White Light Emitter Based on Pure Organic Aza-Aromatic Material. Adv. Funct. Mater. 2018, 28, 1802407. (doi)
  2. Jen-Shyang Ni, Pengfei Zhang, Tao Jiang, Yuncong Chen, Huifang Su, Dong Wang, Zhen-Qiang Yu, Ryan T. K. Kwok, Zujin Zhao, Jacky W. Y. Lam, and Ben Zhong Tang, Red/NIR-Emissive Benzo[d]imidazole-Cored AIEgens: Facile Molecular Design for Wavelength Extending and In Vivo Tumor Metabolic Imaging. Adv. Mater. 2018, 30, 1805220. (doi)
  3. Ming Chen, Xianglong Hu, Junkai Liu, Baixue Li, Nelson L. C. Leung, Lucia Viglianti, Tsz Shing Cheung, Herman H. Y. Sung, Ryan T. K. Kwok, Ian D. Williams,  Anjun Qin, Jacky W. Y. Lam and Ben Zhong Tang, Rational design of red AIEgens with a new core structure from non-emissive heteroaromatics. Chem. Sci., 2018, 9, 7829–7834. (doi)
  4. Heming Zhang, Xiaoxuan Wei, Xuedan Song, Shaheen Shah, Jingwen Chen, Jianhui Liu, Ce Hao, Zhongfang Chen, Photophysical and photochemical insights into the photodegradation of sulfapyridine in water: A joint experimental and theoretical study. Chemosphere 191 (2018) 1021-1027. (doi)
  5. Ming-lang Wang, Jian-zhong Fan, Li-li Lin, Influence of Electron Donating Ability on Reverse Intersystem Crossing Rate for One Kind of Thermally Activated Delayed Fluorescence Molecules. Chin. J. Chem. Phys., Vol. 31, No. 2. (doi)
  6. Yu Ning, Xuedan Song, Heming Zhang, Tianqing Liu, Ce Hao, The oxygen sensing mechanism of a trifluoromethyl-substituted cyclometalated platinum(II) complex. Computational and Theoretical Chemistry 1145 (2018) 1–5. (doi)
  7. Guanghao Meng, Yantao Shi, Xiangyuan Wang, Wei Wang, Shufeng Wang, Min Ji, Ce Hao, New insight into the ultra-long lifetime of excitons in organic–inorganic perovskite: Reverse intersystem crossing, Journal of Energy Chemistry 27 (2018) 1496–1500 (doi)
  8. Alim Abdurahman, Yingxin Chen, Xin Ai, Obolda Ablikim, Yu Gao, Shengzhi Dong, Bao Li, Bing Yang, Ming Zhang and Feng Li, A pure red luminescent b-carboline-substituted biphenylmethyl radical: photophysics, stability and OLEDs. J. Mater. Chem. C, 2018, 6, 11248-11254. (doi)
  9. Jianzhong Fan, Yuchen Zhang, Yong Zhou, Lili Lin, and Chuan-Kui Wang, Excited State Properties of a Thermally Activated Delayed Fluorescence Molecule in Solid Phase Studied by Quantum Mechanics/Molecular Mechanics Method. J. Phys. Chem. C 2018, 122, 2358−2366. (doi)
  10. Xue-Li Hao, Li Zhang, Dan Wang, Chun Zhang, Jing-Fu Guo, and Ai-Min Ren, Analyzing the Effect of Substituents on the Photophysical Properties of Carbazole-Based Two-Photon Fluorescent Probes for Hypochlorite in Mitochondria. J. Phys. Chem. C 2018, 122, 6273−6287. (doi)
  11. Lili Lin, Lei Cai, Jianzhong Fan, and Chuan-Kui Wang, Electroluminescent Mechanism of Thermally Activated Delayed Fluorescence Emitters: Conformational Effect. J. Phys. Chem. C 2018, 122, 19953−19961. (doi)
  12. Jiancai Leng, Zhiyuan Zhang, Yujin Zhang, Jie Sun, Hong Ma, Excited state properties of two unusual thermally activated delayed fluorescence molecules: A theoretical investigation. Journal of Luminescence 204 (2018) 312–318. (doi)
  13. Lili Lin, Jianzhong Fan, Lei Cai & Chuan-Kui Wang, Excited state dynamics of new-type thermally activated delayed fluorescence emitters: theoretical view of light-emitting mechanism. MOLECULAR PHYSICS, VOL. 116, NO. 1, 19-28. (doi)
  14. Ning Xu, Rui-Lei Wang, Dong-Peng Li, Zi-Yan Zhou, Tian Zhang, Yu-Zhong Xie and Zhong-Min Su, Continuous detection of HCl and NH3 gases with a high-performance fluorescent polymer sensor, New J. Chem., 2018, 42, 13367. (doi)
  15. Lingling Lv, Kun Yuan and Yongcheng Wang, Basic photophysical analysis of a thermally activated delayed fluorescence copper(I) complex in the solid state: theoretical estimations from a polarizable continuum model (PCM)-tuned range-separated density functional approach. Phys.Chem.Chem.Phys., 2018, 20, 6548. (doi)
  16. Huimin Guo, Lijuan Zhu, Can Dang, Jianzhang Zhao and Bernhard Dick, Synthesis and photophysical properties of ruthenium(II) polyimine complexes decorated with flavin. Phys.Chem.Chem.Phys., 2018, 20, 17504. (doi)
  17. Lingling Lv, Kui Liu, Kun Yuan, Yuancheng Zhu and Yongcheng Wang, Thermally activated delayed fluorescence processes for Cu(I) complexes in solid-state: a computational study using quantitative prediction. RSC Adv., 2018, 8, 28421. (doi)

2019

  1. Jingjing Guo, Jianzhong Fan, Lili Lin, Jiajie Zeng, Hao Liu, Chuan-Kui Wang, Zujin Zhao and Ben Zhong Tang,Mechanical Insights into Aggregation-Induced Delayed Fluorescence Materials with Anti-Kasha Behavior. ADVANCED SCIENCE NEWS. 2019, 6, 1801629. (doi)
  2. Yuhang Yao, Chun-Liang Hou, Zi-Shu Yang, Guangliu Ran, Lei Kang, Cuicui Li, Wenkai Zhang, Jing Zhang and Jun-Long Zhang, Unusual near infrared(NIR) fluorescent palladium(II) macrocyclic complexes containing M-C bonds with bioimaging capability. Chemical Science, 2019, 10, 10170. (doi)
  3. Tian Zhang, Guozheng Zhu, Lili Lin, Jianzhong Fan, Guangshuai Gong, Jinglin Mu, Ling-Bao Xing, Yujun Xie, Shuping Zhuo,Theoretical study on the optical emission processes in geminally locked tetraphenylethylene derivatives. Chemical Physics Letters, 2019, 727, 25–30. (doi)
  4. Tian Zhang, Sai Chu, Lili Lin, Chuan-Zeng Wang, Guangshuai Gong, Xiaojuan Song, Jianzhong Fan, Shuping Zhuo, Substitution induced tunable emission of an airplane-like pyrene-based fluorophore: First-principles study. Chemical Physics Letters, 2019, 734, 136726. (doi)
  5. Heming Zhang, Xuedan Song, Jianhui Liu, Ce Hao, Photophysical and photochemical insights of the photodegradation of norfloxacin: The rate-limiting step and the influence of Ca2+ ion. Chemosphere, 2019, 219, 236-242. (doi)
  6. Changjiang Zhou , Shengbing Xiao, Man Wang , Wenzhe Jiang , Haichao Liu , Shitong Zhang and Bing Yang, Modulation of Excited State Property Based on Benzo[a, c]phenazine Acceptor: Three Typical Excited States and Electroluminescence Performance. Frontiers in Chemistry, 2019, 7, 141. (doi)
  7. Jingwei Zhou, Lamei Li, Ming Yan and Wentao Wei, Computational design of an intramolecular photocyclization reaction with state-selective reactivity: a strategy for indole synthesis. Green Chem., 2019, 21, 5521–5527. (doi)
  8. Huimin Guo, Can Dang, Jianzhang Zhao and Bernhard Dick, Lighting the Flavin Decorated Ruthenium(II) Polyimine Complexes: A Theoretical Investigation. Inorg. Chem. 2019, 58, 8486−8493. (doi)
  9. Duanhui Si, Xuedan Song, Heming Zhang, Yantao Shi, Ce Hao, Exploration of the basic reactant in CO2 photoreduction: New insights from photophysics and photochemistry. Journal of Photochemistry & Photobiology A: Chemistry, 2019, 382, 111959. (doi)
  10. Rui Zhu, Quan-Song Li and Ze-Sheng Li, Introducing pyridyl into electron transport materials plays a key role in improving electron mobility and interface properties of inverted perovskite solar cells. J. Mater. Chem. A, 2019, 7, 16304–16312. (doi)
  11. Jianzhong Fan, Yuchen Zhang,Kai Zhang, Jie Liu, Guanyu Jiang, Feiyan Li, Lili Lin and Chuan-Kui Wang, Towards boosting the exciton lifetime and efficiency of near-infrared aggregation induced emitters with hybridized local and charge transfer excited states: a multiscale study. J. Mater. Chem. C, 2019, 7, 8874-8887. (doi)
  12. Lingling Lv, Kun Yuan, Yuancheng Zhu,Guofang Zuo,and Yongcheng Wang, Investigation of Conversion and Decay Processes in Thermally Activated Delayed Fluorescence Copper(I) Molecular Crystal: Theoretical Estimations from an ONIOM Approach Combined with the Tuned Range-Separated Density Functional Theory. J. Phys. Chem. A, 2019, 123, 2080−2090. (doi)
  13. Kai Zhang, Jie Liu, Yuchen Zhang, Jianzhong Fan, Chuan-Kui Wang, and Lili Lin, Theoretical Study of the Mechanism of Aggregation-Caused Quenching in Near-Infrared Thermally Activated Delayed Fluorescence Molecules: Hydrogen-Bond Effect. J. Phys. Chem. C 2019, 123, 24705-24713. (doi)
  14. Anqi Lv, Wenpeng Ye, Xueyan Jiang, Nan Gan, Huifang Shi, Wei Yao,Huili Ma, Zhongfu An, and Wei Huang, Room-Temperature Phosphorescence from Metal-Free Organic Materials in Solution: Origin and Molecular Design. J. Phys. Chem. Lett. 2019, 10, 1037−1042. (doi)
  15. Yao Xu, Xuedan Song, Ce Hao, LCOFs: Role of the excited state hydrogen bonding in the detection for nitroexplosives. Journal of Luminescence, 2019, 215 116733. (doi)
  16. Manzoor Hussain, Xuedan Song, Jianzhang Zhao, Yi Luo & Ce Hao, Impact of electronically excited state hydrogen bonding on luminescent covalent organic framework: a TD-DFT investigation. Molecular Physics, 2019, 117(6), 1543901. (doi)
  17. Zheng Zhao, Xiaoyan Zheng, Lili Du, Yu Xiong, Wei He, Xiuxiu Gao, Chunli Li, Yingjie Liu, Bin Xu, Jing Zhang, Fengyan Song, Ying Yu, Xueqian Zhao, Yuanjing Cai, Xuewen He, Ryan T.K. Kwok, Jacky W.Y. Lam, Xuhui Huang, David Lee Phillips, Hua Wang & Ben Zhong Tang, Non-aromatic annulene-based aggregationinduced emission system via aromaticity reversal process. NATURE COMMUNICATIONS, 2019, 10 (1), 2952. (doi)
  18. Songyan Feng, Xugeng Guo and Jinglai Zhang, A quantitative description of photoluminescence efficiency of a carbazole-based thermally activated delayed fluorescence emitter. New J. Chem, 2019, 43, 6032–6039. (doi)
  19. Yanan Yang, Zhengyan Zhao, Yang Yan, Guanglan Li and Ce Hao, A mechanism of the luminescent covalent organic framework for the detection of NH3. New J. Chem, 2019, 43, 9274-9279. (doi)
  20. Tian Zhang , Guozheng Zhu, Lili Lin, Jinglin Mu, Bing Ai, Yuchao Li, Shuping Zhuo, Cyano substitution effect on the emission quantum efficiency in stilbene derivatives: A computational study. Organic Electronics, 2019, 68, 264–270. (doi)
  21. Ancong Zhao,Wanlin Cai, Xi Yan, Huize Zhang,Jian Wang and Wei Shen, Theoretical insights into the effect of ligands on platinum(II) complexes with a bidentate bis(o-carborane) ligand structure. Photochem. Photobiol. Sci, 2019, 18, 2421–2429. (doi)
  22. Xiu Yin, Jian-Zhong Fan, Jie Liu, Lei Cai, Hao Sun, Yu-Ping Sun, Chuan-Kui Wang and Li-Li Lin, Theoretical study on the light-emitting mechanism of circularly polarized luminescence molecules with both thermally activated delayed fluorescence and aggregation-induced emission. Phys. Chem. Chem. Phys, 2019, 7288-7297 . (doi)
  23. Xue-Li Hao, Zi-Jing Guo, Chun Zhang and Ai-Min Ren, Excellent benzocoumarin-based ratiometric two-photon fluorescent probe for H2O2 detection. Phys. Chem. Chem. Phys, 2019, 21, 281-291. (doi)
  24. Wanlin Cai, Huize Zhang, Xi Yan, Anchong Zhao, Rongxing He, Ming Li, Qingxi Meng and Wei Shen, What accounts for the color purity of tetradentate Pt complexes? A computational analysis. Phys. Chem. Chem. Phys, 2019, 21, 8073-8080. (doi)
  25. Kai Zhang, Lei Cai, Jianzhong Fan, Yuchen Zhang, Lili Lin, Chuan-Kui Wang, Effect of intermolecular interaction on excited-state properties of thermally activated delayed fluorescence molecules in solid phase: A QM/MM study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019, 209, 248–255. (doi)
  26. Jiayi Guo, Xiao Pan, Junfeng Li, Wenpeng Wu , Jinglai Zhang, Theoretical investigation of the vibronic phosphorescence spectra and quantum yields for iridium(III) complexes with 2-(2,5,2′,3′,4′,5′,6′-heptafluoro-biphenyl-4-yl)-pyridine as the primary ligand. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019, 216, 179–189. (doi)
  27. Tian Zhang, Fanze Meng, Lili Lin, Juanjuan Luo, Haozhong Wu, Xiaojuan Song, Chuan-Zeng Wang, Hongtao Lin, Zhiming Wang, Shuping Zhuo, Theoretical study and experimental validation on the optical emission processes in  “free” and “locked” pyrazine derivatives. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019, 223, 117296. (doi)
  28. Chenyu Wu, Hengqi Chen, Nathaniel Corrigan, Kenward Jung, Xiaonan Kan, Zhibo Li, Wenjian Liu*, Jiangtao Xu*, and Cyrille Boyer*, Computer-Guided Discovery of a pH-Responsive Organic Photocatalyst and Application for pH and Light Dual-Gated Polymerization. J. Am. Chem. Soc., 2019, 141, 8207−8220. (doi)

2020

  1. Guanyu Jiang, Feiyan Li, Jianzhong Fan, Yuzhi Song, Chuan-Kui Wang and Lili Lin, Theoretical perspective for luminescent mechanism of thermally activated delayed fluorescence emitter with excited-state intramolecular proton transfer. J. Mater. Chem. C, 2020, 8, 98. (doi)
  2. Huixue Li, Xiaofeng Wang, Yuancheng Zhu, and Zhifeng Li, Innovative Organic Electroluminescent Materials with a Doublet Ground State: A Theoretical Investigation. J. Phys. Chem. A, 2020, 124, 662−673. (doi)
  3. Qi Wei, Lei Liu, Shiyun Xiong, Xiujuan Zhang, Wei Deng, Xiaohong Zhang, and Jiansheng Jie, Theoretical Studies of Bipolar Transport in CnBTBT−FmTCNQ Donor− Acceptor Cocrystals. J. Phys. Chem. Lett., 2020, 11, 359−365. (doi)
  4. Yuchen Zhang, Yuying Ma, Kai Zhang, Chuan-Kui Wang, Lili Lin, Jianzhong Fan, Insights on aggregation induced room temperature phosphorescence properties: A QM/MM study. Journal of Luminescence, 2020, 221, 117046. (doi)
  5. Lingling Lv, Kun Yuan, Changdai Si, Guofang Zuo, Yongcheng Wang, Mechanism study of TADF and phosphorescence in dinuclear copper (I) molecular crystal using QM/MM combined with an optimally tuned range-separated hybrid functional. Organic Electronics, 2020, 81, 105667. (doi)
  6. Feiyan Li, Guanyu Jiang, Muzhen Li, Jianzhong Fan, Yuzhi Song, Chuan-Kui Wang and Lili Lin. Thermally activated delayed fluorescence emitters with dual conformations for white organic light-emitting diodes: mechanism and molecular design. Phys. Chem. Chem. Phys, 2020, 22, 1313. (doi)
  7. Manzoor Hussain , Xuedan Song , Shaheen Shah , Ce Hao, TD-DFT insights into the sensing potential of the luminescent covalent organic framework for indoor pollutant formaldehyde. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 224, 117432. (doi)
  8. Xiaotong Zhang, Yurong Shi, Lei Cai, Yong Zhou, Chuan-Kui Wang, Lili Lin, Solvent effect on the photophysical properties of thermally activated delayed fluorescence molecules. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 225, 117473. (doi)
  9. Qi Lu, Guanyu Jiang, Feiyan Li, Lili Lin, Chuan-Kui Wang, Jianzhong Fan, Yuzhi Song, Substitution effect on luminescent property of thermally activated delayed fluorescence molecule with aggregation induced emission: A QM/MM study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 229, 117964. (doi)

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