1. Importance of the Intra-Hydrogen Bonding on the Photochemistry of Anionic Hydroquinone

1. Importance of the intra-hydrogen bonding on the photochemistry of anionic hydroquinone (FADH-) in DNA photolyase. Yuejie Ai, Feng Zhang, Shu- Feng Chen, Yi Luo, and Weihai Fang J. Phys. Chem. Lett. 2010, 1, 743–747. 2. Role of Non-Condon Vibronic Coupling and Conformation Change on Two-Photon Absorption Spectra of Green Fluorescent Protein. Yuejie Ai, GuangjunTian, Yi Luo. Molecular Physics.Special Issue In Honor of TrygveHelgaker's 60th birthday, Invited paper, 2012, 111, 1316-1321. 3. Theoretical studies on the isomerization mechanism of the ortho-Green Fluorescent Proteinchromophore. Yuejie Ai, Rong-zhen Liao, Weihai Fang and Yi

Luo.Phys. Chem. Chem. Phys.2012, 14, 13409-13414. 4. Intrinsic Property of Flavin Mononucleotide Controls its Optical Spectra inThree Redox States. Yuejie Ai, GuangjunTian, Rong-zhen Liao, Qiong Zhang,Wei-Hai Fang, and Yi Luo. Chemphyschem,2012, 12, 2899-2902. 5. X-ray spectroscopy of blocked alanine in water solution from supermolecular and supermolecular-continuum salvation models: a first-principles study. WeijieHua, Yuejie Ai, Bin Gao, Hongbao Li, Hans Ågren and YiLuo.Phys. Chem. Chem. Phys.2012, 14,9666-9675. 6. Repair of DNA dewar photoproduct of (6-4) photoproduct in (6-4) photolyase.Yuejie Ai, Rongzhen Liao, Shi-Lv Chen, Yi Luo and Weihai Fang.J. Phys. Chem. B, 2011, 115,10976–10982. 7. Photorotamerization of matrix-isolated acrylic acid revisited. KusNihai, YuejieAi, Weihai Fang. J. Chem. Phys. 2011,134,154306. 8. Ultrafast deactivation processes in 2-aminopyridine dimmer and the A-T base pair: Similarities and differences. Yuejie Ai, Feng Zhang, GanglongCui,YiLuo and Weihai Fang. J. Chem. Phys. 2010,133,064302. 9. Theoretical studies on photo-isomerizations of (6-4) and Dewar photolesions in DNA. Yuejie Ai, Rongzhen Liao, Shu-Feng Chen, Yi Luo and Weihai Fang. J. Phys. Chem. B, 2010,114,14096–14102. 10. Conical Intersection Is Responsible for the Fluorescence Disappearance below 365 nm in Cyclopropanone. Ganglong Cui, Yuejie Ai and Weihai Fang. J. Phys. Chem. A. 2010, 114,730-734. 11. Nonradiative decay of the lowest excited singlet state of 2-aminopyridine is considerably faster than the radiative decay. Feng Zhang, Yuejie Ai , Yi Luo, Weihai Fang J. Chem. Phys.2009, 130, 144315. 12. Nonadiabatichistidine dissociation of hexacoordinateheme in neuroglobin protein, Feng Zhang, Yuejie Ai ,Yi Luo, Weihai Fang, J. Phys. Chem. A. 2010,114, 1980–1984. 13. How CO Binds to HexacoordinatedHeme in Neuroglobin Protein, Juan Li, Yuejie Ai, ZhizhongXie, Weihai Fang,J. Phys. Chem. B, 2008, 112 , 8715–8723. 14. Ab initio study on mechanisms of photodissociation and thermal isoerization of cyclopropanone. Yuejie Ai, Lin Lin, Weihai Fang ACTA CHIMICA SINICA, 2007, 65, 129-134. 15. Exploring concerted effects of base pairing and stacking on the excited- state nature of DNA oligonucleotides by DFT and TD-DFT studies. Yuejie Ai, Ganglong Cui, Weihai Fang and Yi Luo. Int. J. Quantum. Chem2011, 10, 2366- 2377. 16. Vibronic coupling and excited-state reaction dynamics of pyrazine in 1 1B2u (1pp*) state by resonance Raman spectroscopy and CASSCF calculation.Guo, Jian-Li; Liu, Chong; Xie, Bin-Bin; …Yuejie Ai, Xuebo Chen, Weihai Fang 等 JOURNAL OF RAMAN SPECTROSCOPY,2012,43, 1477-1486. 17. The equilibrium geometry of A@C60: A test case for conventional densityfunctional theory.Yong Ma,Yuejie Ai, Xiuneng Song, Chuankui Wang and Yi Luo. Chemical Physics Letters,2014, 591, 312-316. 18. Roles of Plasmonic Excitation and Protonation on Photoreactions of p-Aminobenzenethiol on Ag Nanoparticles.SaiDuan, Yuejie Ai, Wei Hu, and Yi Luo.J. Phys. Chem. C, 2014, 118 , 6893–6902. 19. Direct Determination of Resonance Energy Transfer in Photolyase: Structural Alignment for the Functional State.Tan, C;Guo, LJ;Ai, YJ;Li, J;Wang, LJ;Sancar, A;Luo, Y;Zhong, DP.J. Phys. Chem. A,2014,118,10522–10530. 20. Adsorption of 4-n-Nonylphenol and Bisphenol-A on Magnetic Reduced Graphene Oxides: ACombined Experimental and Theoretical Studies. Jin, ZX; Wang, XX;Sun, YB*;Ai, YJ*;Wang, XK*.ENVIRONMENTAL SCIENCE & TECHNOLOGY.2015, 49,9168–9175.

21. High sorption of U(VI) on graphene oxides studied by batch experimental and theoretical calculations. Xiangxue Wang, Qiaohui Fan, Shujun Yu, Zhongshan Chen, Yuejie Ai*, Yubing Sun*, Aatef Hobiny, Ahmed Alsaedi, Xiangke Wang*.Chemical Engineering Journal. 2015, 287, 448–455. 22. Coagulation Behavior of Graphene Oxide on Nanocrystallined Mg/Al Layered Double Hydroxides: Batch Experimental and Theoretical Calculation Study. Yidong Zou, Xiangxue Wang, Yuejie Ai,* Yunhai Liu, Jiaxing Li,* Yongfei Ji, and Xiangke Wang* ， ENVIRONMENTAL SCIENCE & TECHNOLOGY.2016, 50, 3658-3667. 23. Experimental and theoretical studies on competitive adsorption of aromatic compounds on reduced graphene oxides. Shujun Yu, Xiangxue Wang, Yuejie Ai,* Xiaoli Tan, Tasawar Hayat,Wenping Hu* and Xiangke Wang* J. Mater. Chem. A, 2016, 4, 5654–5662. 24. Research on anaerobic digestion of corn stover enhanced by dilute acid pretreatment: Mechanism study and potential utilization in practical application. Yonglan Tian, Huayong Zhang, Xueyue Mi, Lijun Wang, Luyi Zhang, and Yuejie Ai. J. Renewable Sustainable Energy 2016, 8, 023103. 25. β-cyclodextrin Modified Graphitic Carbon Nitride for the Removal of Pollutants from Aqueous Solution: Experimental and Theoretical Calculation Study. Yidong Zou, Xiangxue Wang, Yuejie Ai*, Yunhai Liu, Yongfei Ji, Hongqing Wang,Tasawar Hayat, Ahmed Alsaedi, Wenping Hu*, Xiangke Wang*. J. Mater. Chem. A 2016, 4 , 14170-14179. 26. Enhanced removal of methyl orange on calcined glycerol-modified nanocrystallined Mg/Al layered double hydroxides. Wen Yao, Shujun Yu, Jian Wang, Yidong Zou, Songsheng Lu, Yuejie Ai*, Njud S. Alharbi, Ahmed Alsaedi, Tasawar Hayat, Xiangke Wang*. Chemical Engineering Journal. 2017, 307,476- 486. 27. Hydrophobicity and Hydrophilicity Balance Determines Shape Selectivity of

Suzuki Coupling Reactions Inside Pd@meso-SiO2 Nanoreactor. Yuejie Ai,* Xin Li,* Yongfei Ji, Wei-Guo Song, and Yi Luo. J. Phys. Chem. C 2016, 120, 10244−10251. 28. Theoretical Studies on the Photochemistry of Pentose Aminooxazoline, a Hypothetical Intermediate Product in the Prebiotic Synthetic Scenario of RNA Nucleotides. Yuejie Ai,* Shuhua Xia, Rongzhen Liao*. J. Phys. Chem. B 2016, 120, 9329−9337. 29. Superior coagulation of graphene oxides on nanoscale layered double hydroxides and layered double oxides. Yidong Zou, Xiangxue Wang, Zhongshan Chen, Wen Yao, Yuejie Ai**, Yunhai Liu***, Tasawar Hayat, Ahmed Alsaedi , Njud S. Alharbi e, XiangkeWang *. Environmental Pollution, 2016, 219,107−117. 30. Spectroscopic and theoretical study on the counterion effect of Cu(II) ions and graphene oxide interaction with titanium dioxide. Shujun Yu, Xiangxue Wang, Yuejie Ai*, Yu Liang, Yongfei Ji, Jiaxing Li, Tasawar, Hayat, Ahmed Alsaedi, and Xiangke Wang* Environmental Science: Nano DOI: 10.1039/C6EN00297H

31. Experimental and Theoretical Evidence for Competitive 1 Interaction of Tetracycline and Sulfamethazine on Reduced Graphene Oxides. Wencheng Song, Tongtong Yang, Xiangxue Wang, Yubing Sun*, Yuejie Ai *, Guodong Sheng, Tasawar Hayat, Xiangke Wang*. Environmental Science: Nano 2016，3（6）： 1318-1326.

32. Interaction of sulfonated graphene oxide with U(VI) studied by spectroscopic analysis and theoretical calculations. Yubing Sun, Xiangxue Wang, Yuejie Ai* Zhimin Yu, Wei Huang, Changlun Chen* Tasawar Hayat, Ahmed Alsaedi, Xiangke Wanga*. Chemical Engineering Journal. 2017,310,292-299.

33. Complex Roles of Solution Chemistry on Graphene Oxide Coagulation onto Titanium Dioxide:Batch Experiments, Spectroscopy Analysis and Theoretical Calculation. Shujun Yu, Xiangxue Wang, Rui Zhang, Tongtong Yang, Yuejie Ai*, Tao Wen,Wei Huang, Tasawar Hayat, Ahmed Alsaedi & Xiangke Wang*. Scientific Reports. DOI: 10.1038/srep39625. 2017

34. Ruthenium/Graphene-like Layered Carbon Composite as an Efficient Hydrogen Evolution Reaction Electrocatalyst. Zhe Chen, Jinfeng Lu, Yuejie Ai, Yongfei Ji, Tadafumi Adschiri ，Lijun Wan. ACS APPLIED MATERIALS & INTERFACES, 2016, 8, 35132-35137.

35. Macroscopic, spectroscopic and theoretical investigation for the interaction of phenol and naphthol on reduced graphene oxide. Shujun Yu, Xiangxue Wang, Wen Yao, Jian Wang, Yongfei Ji, Yuejie Ai*, Ahmed Alsaedi, Tasawar Hayat, Xiangke Wang*.Environ. Sci. Technol.,2017, DOI: 10.1021/acs.est.6b06259

36. Adsorption of phenanthrene and pyrene by biochar produced from the excess sludge:experimental studies and theoretical analysis. W. Guo, Y. Ai, B.Men &S. Wang. Int. J. Environ. Sci. Technol. 2017, DOI 10.1007/s13762-017-1272-8

37. Glycerol-Modified Binary Layered Double Hydroxide Nanocomposites for Uranium Immobilization via EXAFS Technique and DFT Theoretical Calculation. Zou, Yidong; Liu, Yang; Wang, Xiangxue; Sheng, Guodong; Wang, Suhua; Ai, Yuejie; Ji, Yongfei; Liu, Yunhai; Hayat, Tasawar; Wang, Xiangke. ACS Sustainable Chemistry & Engineering

38. Experimental and theoretical studies of ZnO and MgO for the rapid coagulation of graphene oxide from aqueous solutions Jian Wang, Shujun Yu, Xiangxue Wang, Tao Wen, Tongtong Yang, Yuejie Ai*, Zhimin Yu, Tasawar Hayat, Ahmed Alsaedi, Xiangke Wang*, Separation and Purification Technology, accepted.