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)


  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)


  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)


  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)


  1. 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 209 (2019) 248–255. (doi)
  2. 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 219 (2019) 236-242. (doi)
  3. Xue-Li Hao, Zi-Jing Guo, Chun Zhang and Ai-Min Ren, Excellent benzocoumarin-based ratiometric twophoton fluorescent probe for H2O2 detection.  Phys. Chem. Chem. Phys., 2019, 21, 281. (doi)

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