2024年：
.........
52. Lei Wang; Yajie Zhang; Changjiao Shang*; Chaofan Sun*, Effect of different substituent on the ESIPT process and fluorescence features of 2- (2-Hydroxyphenyl) benzoxazole derivatives: A DFT/TD-DFT study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2024, 321, 124714.
51. Yajie Zhang1; Feng Han1; Lei Wang; Xingzhu Tang; Chaofan Sun*; Lingling Wang*, Influence of the adsorption effect of graphene quantum dot on the photophysical properties and multiple antioxidant processes of gallic acid. Chemical Physics Letters 2024, 846, 141325.
50. Xingzhu Tang; Yajie Zhang; Lei Wang; Chaofan Sun*; Lingling Wang*; Zhanhua Huang*, Excited-state antioxidant capacity of Flavonoids based on solvent effect: A TD-DFT study. Journal of Molecular Liquids 2024, 404, 124973.
49. Peipei Wei; Kunyu Su; Yundong Xie; Wenhui Bao; Min Ma; Xingzhu Tang; Jiangbo Xin*; Chaofan Sun*, Theoretical study on the effects of substituents and solvent polarity on the ESIPT properties and electronic spectra of 2-((E)-(naphthalene-3-ylimino)-methyl) phenol derivatives. Chemical Physics Letters 2024, 845, 141305.
48. Xingzhu Tang; Yajie Zhang; Chaofan Sun*, Effect of the External Electric Field on the ESDPT Process and Photophysical Properties of 1,8-Dihydroxy-2-Naphthalaldehyde. Physical Chemistry Chemical Physics 2024, 26 (13), 10439-10448.
47. Min Ma; Ye Wang*; Chaofan Sun*, Synchronous or stepwise Mechanism? a theoretical study on the Excited-State double proton transfer properties of shikonin and acetylshikosin. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2024, 308, 123689.
2023年：
46. Yajie Zhang; Changjiao Shang; Chaofan Sun*; Lingling Wang*, Simultaneously regulating absorption capacities and antioxidant activities of four stilbene derivatives utilizing substitution effect: A theoretical and experimental study against UVB radiation. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2023, 304, 123325.（IF=4.4）
45. Yajie Zhang; Changjiao Shang; Chaofan Sun*; Lingling Wang*, Understanding prominent effects of the intramolecular hydrogen bond on the photophysical properties and antiradical abilities of six flavonoids. Journal of Molecular Liquids 2023, 386, 122534.（IF=6.633）
44. Min Ma; Yajie Zhang; Chaofan Sun*, Regulating the ESIPT processes and photophysical properties of indole derivates by introducing the appropriate functional groups. Journal of Molecular Liquids 2023, 384, 122263.（IF=6.633）
43. Jun-Jie Wu; Shuwen Yu; Yanping Liu; Chang-Cun Yan; Wan-Ying Yang; Wanfeng Xie; Xue-Dong Wang*; Chaofan Sun*; Liang-Sheng Liao*, Telecom-Wavelength Organic Single-Crystal Lasers Triggered by the Molecular Conformation-Dependent Cascaded Proton Transfer Processes. Advanced Functional Materials 2023, 33 (20), 2214308.（IF=19.924）
42. Mengtao Li; Xiaoyi Yang; Mingchen Zhao; Changjiao Shang; Dandan Wang; Junjie Li; Chaofan Sun*; Lingling Wang*, Effects of carboxyl- and amino-groups on the antioxidant activity of hydroxyanthraquinones with ESIPT property: a theoretical study. Journal of Molecular Liquids 2023, 376, 121497.（IF=6.633）
41. Jiaxian Zhu; Haoyuan Yao; Yifan Lu; Hui Lu; Zhengyi Liu; Lingling Wang*; Xiuhua Zhao*; Chaofan Sun*, Theoretical exploration on the molecular configurations, solubilities and chemical reactivities of four flavonoid-based co-crystals. Journal of Molecular Liquids 2023, 376, 121484.（IF=6.633）
40. Hongyan Mu; Hui Li*; Chaofan Sun*; Jiaan Gao; Min Yang; Chao Xin; Guangyong Jin*, Different competition mechanism between ESPT and TICT process regulated by protic and aprotic solvent in DHP. Journal of Molecular Liquids 2023, 375, 121278.（IF=6.633）
39. Yajie Zhang; Changjiao Shang; Yunjian Cao; Chaofan Sun*, Quantum mechanics/molecular mechanics studies on the photoprotection mechanisms of three chalcones. Journal of Molecular Liquids 2023, 372, 121165.（IF=6.633）
2022年：
38. Xin Xu; Zeran Zhang; Yajie Zhang; Linyue Jin; Qian Cheng; Fang Liu*; Chaofan Sun*, Theoretically unveiling the effect of solvent polarities on ESDPT mechanisms and photophysical properties of hydroxyanthraquinones. Journal of Molecular Modeling 2022, 28 (12), 389.（IF=2.172）
37. Changjiao Shang; Chaofan Sun*, Substituent effects on photophysical properties of ESIPT-based fluorophores bearing the 4-diethylaminosalicylaldehyde core. Journal of Molecular Liquids 2022, 367, 120477.（IF=6.633）
36. Zhanghao Ren1; Yunjian Cao1; Changjiao Shang; Chaofan Sun*, Evaluating the photoelectric performance of D-π-A dyes with different π-conjugated bridges for DSSCs. Chemical Physics Letters 2022, 806, 140035.（IF=2.719）
35. Changjiao Shang; Yunjian Cao; Yajie Zhang; Min Ma; Chaofan Sun*, Paying Comprehensive Attention to the ESPT Mechanism and Luminescent Property of Salicylic Acid and Its Derivatives in Various Microenvironments. Advanced Theory and Simulations 2022, 5 (11), 2200400.（IF=4.105）
34. Wan-Ying Yang; Run-Chen Lai; Jun-Jie Wu; You-Jun Yu; Chang-Cun Yan*; Chao-Fan Sun*; Xue-Dong Wang*; Liang-Sheng Liao, Deepening Insights into Near-Infrared Excited-State Intramolecular Proton Transfer Lasing: The Charm of Resonance-Assisted Hydrogen Bonds. Advanced Functional Materials 2022, 32 (39), 2204129.（IF=19.924）
33. Changjiao Shang1; Yajie Zhang1; Chaofan Sun*; Lingling Wang*, Tactfully improve the antioxidant activity of 2'-hydroxychalcone with the strategy of substituent, solvent and intramolecular hydrogen bond effects. Journal of Molecular Liquids 2022, 362, 119748.（IF=6.633）
32. Yajie Zhang; Changjiao Shang; Yunjian Cao; Min Ma; Chaofan Sun*, Insights into the photophysical properties of 2-(2′-hydroxyphenyl) benzazoles derivatives: Application of ESIPT mechanism on UV absorbers. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2022, 280, 121559.（IF=4.831）
31. Yunjian Cao; Changjiao Shang; Zefei Zheng; Chaofan Sun*, Substituent derivatives of benzothiazole-based fluorescence probes for hydrazine with conspicuous luminescence properties: a theoretical study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2022, 279, 121449.（IF=4.831）
30. Yunjian Cao; Changjiao Shang; Chaofan Sun*, Effects of different halogen and chalcogen substitutions on the ESIPT process of benzoxazole derivatives: Theoretical research. Chemical Physics Letters 2022, 801, 139706.（IF=2.719）
29. Zefei Zheng; Xiaohu Liu; Zhanghao Ren; Lingling Wang*; Xiuhua Zhao*; Chaofan Sun*, Theoretical study on the optical properties of an ESIPT-based fluorescent probe for phosgene. Journal of Molecular Modeling 2022, 28 (7), 195.（IF=2.172）
28. Yajie Zhang; Min Ma; Changjiao Shang; Yunjian Cao; Chaofan Sun*, Theoretical Study on the Atom-Substituted Quinazoline Derivatives with Faint Emission as Potential Sunscreens. ACS Omega 2022, 7 (17), 14848-14855.（IF=4.132）
27. Xiangrui Yu; Changjiao Shang; Yunjian Cao; Jingang Cui*; Chaofan Sun*, A DFT/TD-DFT Study on the ESIPT-Type Flavonoid Derivatives with High Emission Intensity. Materials 2022, 15 (8), 2896.（IF=3.748）
26. Changjiao Shang; Yunjian Cao; Chaofan Sun*; Huifang Zhao*, Theoretical study on an intriguing excited-state proton transfer process induced by weakened intramolecular hydrogen bonds. Physical Chemistry Chemical Physics 2022, 24 (14), 8453-8462.（IF=3.945）
25. Yunjian Cao; Xiangrui Yu; Chaofan Sun*; Jingang Cui*, Theoretical Investigation on the ESIPT Process and Detection Mechanism for Dual-Proton Type Fluorescent Probe. International Journal of Molecular Sciences 2022, 23(4), 2132.（IF=6.208）
24. Changjiao Shang; Yunjian Cao; Chaofan Sun*; Yuanzuo Li*, Comparison of the excited-state proton transfer and single electron transfer mechanisms of the natural antioxidant Juglone and its dimer 3,3′-bijuglone. Journal of Photochemistry and Photobiology A: Chemistry 2022, 427, 113825.（IF=5.141）
23. Changjiao Shang; Yunjian Cao; Chaofan Sun*; Yuanzuo Li*, Unveiling the influence of atomic electronegativity on the double ESIPT processes of uralenol: A theoretical study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2022, 268, 120660.（IF=4.831）
22. Changjiao Shang1; Lingling Wang1; Yunjian Cao; Xiangrui Yu; Yuanzuo Li; Chaofan Sun*; Jingang Cui*, Is it possible to switch ESIPT-channel of hydroxyanthraquinones with the strategy of modifying electronic groups? Journal of Molecular Liquids 2022, 347, 118343.（IF=6.633）
21. Xiangrui Yu; Yunjian Cao; Yuanzuo Li; Jingang Cui*; Chaofan Sun*, Substituent effect induced the distinctive ESIPT reaction and photophysical property of N-salycilidene-5-chloroaminopyridine. Journal of Molecular Structure 2022, 1250, 131923.（IF=3.841）
20. Changjiao Shang; Yunjian Cao; Zhuqi Shao; Chaofan Sun*; Yuanzuo Li*, Tactfully unveiling the effect of solvent polarity on the ESIPT mechanism and photophysical property of the 3-hydroxylflavone derivative. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2022, 267, 120496.（IF=4.831）
2021年：
19. Yunjian Cao; Lingling Wang; Ziqi Liu; Chaofan Sun*; Yuanzuo Li*, Theoretical study on the sensing mechanism of chalcone-based fluorescence probe for detecting hydrogen sulfide and biothiols. New Journal of Chemistry 2021, 45 (36), 16906-16912.（IF=3.925）
18. Changjiao Shang; Chaofan Sun*; Yuanzuo Li*, Theoretical study on the ESIPT processes and fluorescence properties of 2-(1H-Benzimidazol-2-yl)phenol-based derivatives. Journal of Molecular Structure 2021, 1236, 130370.（IF=3.841）
17. Changjiao Shang; Yunjian Cao; Chaofan Sun*; Yuanzuo Li*, Tuning fluorescence behavior and ESIPT reaction of 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone by introducing different groups. Journal of Luminescence 2021, 235, 118059.（IF=4.171）
2015-2020年：
16. Chaofan Sun; You Li; Bo Li; Jianhui Han; Qiao Zhou; Hang Yin; Ying Shi*, Ingeniously regulating the antioxidant activities of hydroxyanthraquinone-based compounds via ESIPT reaction: Combining experiment and theory methods. Journal of Molecular Liquids 2020, 297, 111937.
15. Chaofan Sun; Xin Zhang; Lihe Diao; Bifa Cao; Hang Yin; Ying Shi*, How the atomic electron-accepting ability affect the double ESIPT process of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol? Journal of Luminescence 2020, 225, 117329.
14. Chaofan Sun; Bifa Cao; Hang Yin; Ying Shi*, Relationship between ESIPT properties and antioxidant activities of 5-hydroxyflavone derivates. Chinese Physics B 2020, 29 (5), 058202.
13. Chaofan Sun; Xing Su; Qiao Zhou; Ying Shi*, Regular tuning of the ESIPT reaction of 3-hydroxychromone-based derivatives by substitution of functional groups.Organic Chemistry Frontiers 2019, 6 (17), 3093-3100.
12. Chaofan Sun; You Li; Jianhui Han; Bifa Cao; Hang Yin; Ying Shi*, Enhanced photoelectrical properties of alizarin-based natural dye via structure modulation. Solar Energy 2019, 185, 315-323.
11. Chaofan Sun; Huifang Zhao; Xiaochun Liu; Hang Yin; Ying Shi*, Tunable ESIPT reaction and antioxidant activities of 3-hydroxyflavone and its derivatives by altering atomic electronegativity. Organic Chemistry Frontiers 2018, 5 (23), 3435-3442.
10. Chaofan Sun; Hui Li; Hang Yin; Yuanzuo Li*; Ying Shi*, Effects of the cyano substitution at different positions on the ESIPT properties of alizarin: A DFT/TD-DFT investigation. Journal of Molecular Liquids 2018, 269, 650-656.
9. Chaofan Sun; Yuanchao Li; Ying Shi*; Yuanzuo Li*, Effects of Structural Modification on the Photoelectrical Properties of the D-A-pi-A-Type Dyes in DSSCs: A Computational Investigation. ChemistrySelect 2018, 3 (23), 6622-6637.
8. Chaofan Sun; Huifang Zhao; Xiaochun Liu; Hang Yin; Ying Shi*, Theoretical investigation on the antioxidant activity of p-cresol and its derivatives: Effects of propenyl group and solvents. Journal of Atomic and Molecular Sciences 2018, 9 (1), 13-16.
7. Yuanzuo Li*; Chaofan Sun; Peng Song; Fengcai Ma; NaweeKungwan; Mengtao Sun, Physical Insight on Mechanism of Photoinduced Charge Transfer in Multipolar Photoactive Molecules. Scientific Reports 2018, 8, 10089.
6. Yuanzuo Li*; Chaofan Sun; Peng Song; Fengcai Ma; Yanhui Yang, Tuning the Electron-Transport and Electron-Accepting Abilities of Dyes through Introduction of Different pi-Conjugated Bridges and Acceptors for Dye-Sensitized Solar Cells. ChemPhysChem 2017, 18 (4), 366-383.
5. Chaofan Sun; Yuanzuo Li*; Peng Song; Fengcai Ma, An Experimental and Theoretical Investigation of the Electronic Structures and Photoelectrical Properties of Ethyl Red and Carminic Acid for DSSC Application. Materials 2016, 9 (10), 813.
4. Yuanzuo Li*; Chaofan Sun; Dawei Qi*; Peng Song; Fengcai Ma, Effects of different functional groups on the optical and charge transport properties of copolymers for polymer solar cells. RSC Advances 2016, 6 (66), 61809-61820.
3. Chaofan Sun; Yuanzuo Li*; Dawei Qi*; Huixing Li; Peng Song, Optical and electrical properties of purpurin and alizarin complexone as sensitizers for dye-sensitized solar cells. Journal of Materials Science: Materials in Electronics 2016, 27 (8), 8027-8039.
2. Chaofan Sun; Yanpeng Bai; Yuanzuo Li*; Dejiang Liu; Beibei Xu; Qungui Wang, Controlling light absorption and photoelectric properties of coumarin-triphenylaminedye by different acceptor functional groups. Journal of Molecular Modeling 2016, 22 (11), 277.
1. Chaofan Sun; Dawei Qi*; Yuanzuo Li*; Linpo Yang, Tunable spectra and charge transfer process of benzodifurandione-based polymer by sulfur substitution. RSC Advances 2015, 5 (24), 18492-18500.