1. Chen Zhou, Chenyu Zeng, Bo Ma, Fuming Ying, Zhenhua Chen, Wei Wu, Novel implementation of seniority number truncated valence bond methods with applications to H-22 chain, JOURNAL OF CHEMICAL PHYSICS, 151, 2019.

2. Xuhui Lin, Wei Wu, Yirong Mo, How Resonance Modulates Multiple Hydrogen Bonding in Self-Assembled Systems, JOURNAL OF ORGANIC CHEMISTRY, 84, 2019, 14805-14815.

3. Sason Shaik,David Danovich, John Morrison Galbraith, Benoit Braida, Wei Wu, Philippe C. Hiberty, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2019.

4. Mingxing Ren, Bo Ma, Zhenhua Chen, Wei Wu, Two-Dimensional Analysis of the Diabatic Transition of a General Vectorial Physical Observable Based on Adiabatic-to-Diabatic Transformation, 10, 2019, 5868-5872.

5. Xuhui Lin, Wei Wu, Yirong Mo, Agostic Interactions in Early Transition-Metal Complexes: Roles of Hyperconjugation, Dispersion, and Steric Effect, CHEMISTRY-A EUROPEAN JOURNAL, 25, 2019, 6591-6599.

6. Fuming Ying, Chen Zhou, Peikun Zheng, Jiamin Luan, Peifeng Su, Wei Wu, lambda-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter, FRONTIERS IN CHEMISTRY, 7, 2019.

7. Huaiyu Zhang, Chen Zhou, Yirong Mo, Wei Wu, Performance of the VBSCF method for pericyclic and pi bond shift reactions, JOURNAL OF COMPUTATIONAL CHEMISTRY, 40, 2019, 1123-1129.

8. Junjing Gu, Wei Wu, Thijs Stuyver, David Danovich, Roald Hoffmann, Yuta Tsuji, Sason Shaik, Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance? JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141, 2019, 6030-6047.

9. Changwei Wang, David Danovich, Sason Shaik, Wei Wu, Yirong Mo, Attraction between Electrophilic Caps: A Counterintuitive Case of Noncovalent Interactions, JOURNAL OF COMPUTATIONAL CHEMISTRY, 40, 2019, 1015-1022.

10. Yang, Mengzhou ; Huang, Dajiang; Wu, Haiming; Zhang, Hanyu; An, Pan; Yuan, Yuan, Chengqian; Su, Peifeng; Luo, Zhixun. Unravelling the Weak Interactions in Binary Clusters of Serotonin and Amino Acid Residues. CHEMISTRYSELECT4, 2019, 9978-9986.

11. Yu, Y (Yu, Yang)[ 1,2 ] ; He, T (He, Teng)[ 1 ] ; Wu, AA (Wu, Anan)[ 3 ] ; Pei, QJ (Pei, Qijun)[ 1,2 ] ; Karkamkar, A (Karkamkar, Abhijeet)[ 4 ] ; Autrey, T (Autrey, Tom)[ 4 ] ; Chen, P (Chen, Ping)[ 1,5,6 ] . Reversible Hydrogen Uptake/Release over a Sodium Phenoxide–Cyclohexanolate Pair. Angew. Chem. 2019, 131, 3134-3139.

12.  Sun, Qing; Hong, Pan)[ 1 ] ; Wei, DD (Wei, Dongdong)[ 1 ] ; Wu, AN (Wu, Anan)[ 1 ] ; Tan, K (Tan, Kai)[ 1 ] ; Lu, X (Lu, Xin. Chemoselectivity in Gold(I)-Catalyzed Propargyl Ester Reactions: Insights From DFT Calculations”, Frontiers in Chemistry, 2019, 7, 609.

13. Wang, Yong-Heng)[ 1,2,3 ] ; Wu, AA (Wu, An-An)[ 1,2 ] ; Tan, K (Tan, Kai)[ 1,2 ] ; Lu, X (Lu, Xin)*. Metal-Catalyzed Alkyne Oxidation/C-H Functionalization: Effects of Oxidant, Temperature, and Metal Catalyst on Chemoselectivity. J. Comput. Chem. 2019, 40(9), 1038-1044.

14.  陈丹、吴安安、谭凯、吕鑫.“Rh-ZSM-5 分 子 筛 吸 附 CO 、H2O 和 O2 的 理 论 研 究”，厦大学报，2019，11.

15. Cai, Yuan Yuan ; Yang, Qian; Zhu, Zhao Yu ; Sun, Qi Hui; Zhu, Ai Mei ; Zhang, Qiu Gen; Liu, Qing Lin*. Achieving efficient proton conduction in a MOF-based proton exchange membrane through an encapsulation strategy. Journal of Membrane Science, 590(2019), 117277.

16. Gao, Xue Lang; Yang, Qian ;Wu, Hong Yue ; Sun, Qi Hui; Zhu, Zhao Yu ; Zhang, Qiu Gen ; Zhu, Ai Mei; Liu, Qing Lin*. Orderly branched anion exchange membranes bearing long flexible multication side chain for alkaline fuel cells. Journal of Membrane Science, 589(2019), 117247.

17. Wu, Hong Yue ; Yang, Qian ; Gao, Xue Lang; Zhu, Zhao Yu ; Sun, Qi Hui ; Zhang, Qiu Gen ; Zhu, Ai Mei;Liu, Qing Lin*. Novel crosslinked aliphatic anion exchange membranes with pendant pentafluorophenyl groups. Electrochimica Acta, 321(2019), 134634.

18. Yang, Qian; Gao, Xue Lang; Wu, Hong Yue; Cai, Yuan Yuan; Zhang, Qiu Gen; Zhu, Ai Mei ; Liu, Qing Lin*. Anion conductive membrane performance facilitation via tethering flexible with rigid backbones using oscillational chain. Journal of Power Sources, 436(2019), 226856.

19. Yang, Qian; Li, Ling ; Gao, Xue Lang; Wu, Hong Yue; Liu, Fang Hua; Zhang, Qiu Gen; Zhu, Ai Mei; hao, Chun Hui ; Liu, Qing Lin*.Crown ether bridged anion exchange membranes with robust alkaline durability. Journal of Membrane Science, 578(2019), 230-238.

20. Zhao M., Ke S., Wu H., Xia W., Wan H. “Flower-like Sr-La2O3 Microspheres with Hierarchically Porous Structures for Oxidative Coupling of Methane”, Ind. Eng. Chem. Res. 2019, 58, 22847-22856.

21. Cheng W., Xia W., Wan H. “Influence of Surface Reactivity of Lanthanum Oxide on the Activation of Methane and Oxygen”, Chem. J. Chin. Univ. 2019, 40(5), 940-949.

22. Lian M., Wang Y., Zhao M., Li Q., Weng W., Xia W., Wan H. “Stability of Ni/SiO2 in Partial Oxidation of Methane: Effects of W Modification”, Acta Phys. -Chim. Sin. 2019, 35 (6), 607–615.

23. Wang, Zhi-Qiang; Lu, Tie-Yu; Wang, Hui-Qiong; Feng, Yuan Ping ; Zheng, Jin-Cheng*. Review of borophene and its potential applications. Frontiers of Physics, 14(2019), 33403.

24. Hu, Jia-Qi ; Shi, Xiao-Hong; Wu, Shun-Qing; Ho, Ka-Ming; Zhu, Zi-Zhong*. Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove Singularity. Nanoscale Research Letters, 14(2019), 288.

25. Cheng, Meijuan; Wu, Shunqing; Zhu, Zi-Zhong*; Gao, Guang-Yu. Large second-harmonic generation and linear electro-optic effect in trigonal selenium and tellurium. Physical Review B, 100(2019), 035202.

26. Yuejie Ai, Yang Liu, Yingzhong Huo, Chaofeng Zhao, Lu Sun, Bing Han, Xinrui Cao, and Xiangke Wang, Insights into the adsorption mechanism and dynamic behavior of tetracycline antibiotics on reduced graphene oxide (RGO) and graphene oxide (GO) materials, Environ. Sci.: Nano, 6, (2019), 3336-3348.

27. Lei Wu, Xinrui Cao*, Wei Hu, Yongfei Ji, Zi-Zhong Zhu, and Xiao-Fei Li*, Improving the Oxygen Reduction Reaction Activity of FeN4-Graphene via Tuning Electronic Characteristics. ACS Appl. Energy Mater. 2, (2019), 6634-6641.

28. Jiangli Wang, Xinrui Cao, Lei Fang, Xueqiu You*, Kester Wong, Shuohui Cao, Chi Xiao, Shuhui Cai, Yuqing Huang, Xiaoping Zhang, and Zhong Chen*, MoS2 nanoflower supported Pt nanoparticle as an efficient electrocatalyst for ethanol oxidation reaction. Int. J. Hydrog. Energy, 44, (2019), 16411-16423.

29. Lei Fang, Xinrui Cao*, Zexing Cao* Covalent organic framework with high capacity for the lithium ion battery anode: Insight into intercalation of Li from first-principles calculations, J. Phys.-Condes. Matter, 31 (20), (2019), 205502.

30. Zhang, Q (Zhang, Qing); Cao, ZX (Cao, Zexing)[ 1 ]，Persulfurated Coronene and Its Chalcogenide Analogues: Insight into Effects of Peripheral Substitution，JOURNAL OF PHYSICAL CHEMISTRY A：NOV 28 （2019），10273-10280.

31. Fan, FF (Fan, Fangfang)[ 1,2 ] ; Zheng, YC (Zheng, Yongchao)[ 3 ] ; Zhang, YW (Zhang, Yuwei)[ 1,2 ] ; Zheng, H (Zheng, He)[ 3 ] ; Zhong, JY (Zhong, Jinyi)[ 3 ] ; Cao, ZX (Cao, Zexing)[ 1,2 ] .A Comprehensive Understanding of Enzymatic Degradation of the G-Type Nerve Agent by Phosphotriesterase: Revised Role of Water Molecules and Rate-Limiting Product Release, ACS CATALYSIS,AUG 2019,7038-7051

32. Wang, BJ (Wang, Binju)[ 1,2 ] ; Cao, ZX (Cao, Zexing)[ 1,2 ] ; Rovira, C (Rovira, Carme)[ 3,4,5 ] ; Song, JS (Song, Jinshuai)[ 6 ] ; Shaik, S (Shaik, Sason)[ 7 ] ,Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,JUN 12 2019, 9284-9291.

33. Zhang, YW (Zhang, Yuwei)[ 1,2,3 ] ; Xia, KL (Xia, Kelin)[ 4,5 ] ; Cao, ZX (Cao, Zexing)[ 2,3 ] ; Grater, F (Graeter, Frauke)[ 6,7 ] ; Xia, F (Xia, Fei)[ 1,8 ], A new method for the construction of coarse-grained models of large biomolecules from low-resolution cryo-electron microscopy data, PHYSICAL CHEMISTRY CHEMICAL PHYSICS,MAY 21 2019 ,9720-9727

34. Fan, FF (Fan, Fangfang)[ 1,2 ] ; Zhao, Y (Zhao, Yuan)[ 3 ] ; Cao, ZX (Cao, Zexing)[ 1,2 ], Insight into the delivery channel and selectivity of multiple binding sites in bovine serum albumin towards naphthalimide-polyamine derivatives, PHYSICAL CHEMISTRY CHEMICAL PHYSICS,APR 14 2019, 7429-7439

35. Li, P (Li, Ping); Cao, ZX (Cao, Zexing)[ 1 ], Catalytic coupling of CO2 with epoxide by metal macrocycles functionalized with imidazolium bromide: insights into the mechanism and activity regulation from density functional calculations, DALTON TRANSACTIONS, JAN 28 2019, 1344-1350

36. .Li, P (Li, Ping); Cao, ZX (Cao, Zexing)[ 1 ],Catalytic coupling of CO2 with epoxide by metal macrocycles functionalized with imidazolium bromide: insights into the mechanism and activity regulation from density functional calculations, JAN 28 2019,1344-1350

37. Li, P (Li, Ping); Cao, ZX (Cao, Zexing)[ 1 ], Mechanism Insight into the Csp(3)-H Amination Catalyzed by the Metal Phthalocyanine ,ORGANOMETALLICS,JAN 28 2019, 343-350.

38. Y. Zhang, C. Ren, Y. Zhang, W. Lin*, K. Ding* “Improvement of Photocatalytic Activity of g-C3N4 by Five-membered Heterocyclic Small Molecule Modifications: A Theoretical Prediction” Appl. Surf. Sci., 478, 119 (2019).

39. Huilin Tao, Yanli Li, Xu Cai, Hegen Zhou, Yi Li*, Wei Lin, Shuping Huang, Kaining Ding, Wenkai Chen, Yongfan Zhang*, What Is the Best Size of Subnanometer Copper Clusters for CO2 Conversion to Methanol at Cu/TiO2 Interfaces? A Density Functional Theory Study, J. Phys. Chem. C., 2019, 123, 24118-24132.

40. Bilian Ni, Xu Cai, Jing Lin, Yi Li*, Shuping Huang, Zhaohui Li, Yongfan Zhang*, Tailoring the Linear and Second-Order Nonlinear Optical Responses of the Titanium-MIL-125 Metal-Organic Framework through Ligand Functionalization: A First Principles Study, J. Phys. Chem. C., 2019, 123, 653-664.

41. Jing Lin, Jiajia Huang, Xu Cai, Zhenxing Fang*, Shuping Huang, Yi Li, Kaining Ding, Yongfan Zhang*, Theoretical Design of Layered AlGaS3 as a New Nonlinear Optical Material with a Strong Second Harmonic Generation Response, Cryst. Growth Des., 2019, 19, 1632-1639.

42. C. Ren, Y. Zhang, Y. Li, Y. Zhang, S. Huang, W. Lin*, K. Ding* “Whether Corrugated or Planar Vacancy Graphene-like Carbon Nitride (g-C3N4) Is More Effective for Nitrogen Reduction Reaction?” J. Phys. Chem. C, 123, 17305 (2019).

43. Jing Zhang, Yong-Fan Zhang, Shu-Ping Huang,* Wei Lin,* and Wen-Kai Chen*,,BC2N/Graphene Heterostructure as a Promising Anode Material for Rechargeable Li-Ion Batteries by Density Functional Calculations J. Phys. Chem. C 2019, 123, 30809−30818.

44. Hongli Yu, Wei Lin, Yongfan Zhang, Yi Li, Kaining Ding, Shuping Huang *and Wenkai Chen*. Exploring the potentials of Ti3N2 and Ti3N2X2 (X O, F, OH) monolayers as anodes for Li or non-Li ion batteries from first-principles calculations. RSC Adv., 2019, 9, 40340–40347.

45. Feng, SQ (Feng, Siqi)[ 1 ] ; Luo, NJ (Luo, Ningjing)[ 1 ] ; Tang, AW (Tang, Anwen)[ 1 ] ; Chen, WJ (Chen, Wenjie)[ 1 ] ; Zhang, YF (Zhang, Yongfan)[ 1,3 ] ; Huang, SP (Huang, Shuping)[ 1,3 ] ; Dou, WD (Dou, Weidong)[ 2 ]. Phthalocyanine and Metal Phthalocyanines Adsorbed on Graphene: A Density Functional Study. J. Phys. Chem. C 2019, 123, 16614−16620

46. Wang, C (Wang, Chao)[ 1 ] ; Zhou, KR (Zhou, Keren)[ 1 ] ; Huang, SP (Huang, Shuping)[ 2,3 ] ; Zhang, QS (Zhang, Qisheng)[ 1 ]. J. Phys. Chem. C 2019, 123, 13869−13876.

47. Wang, D (Wang, Dan)[ 1 ] ; Huang, SP (Huang, Shuping)[ 2,3 ] ; Wang, C (Wang, Chao)[ 1 ] ; Yue, Y (Yue, Yan)[ 1 ] ; Zhang, QS (Zhang, Qisheng)[ 1 ]. Computational prediction for oxidation and reduction potentials of organic molecules used in organic light-emitting diodes. Organic Electronics 2019, 64 , 216–222.

48. Cai K.*, Liu J., Liu Y., Chen F., Yan G., & Lin H. (2019) Application of a transparent window vibrational probe (azido probe) to the structural dynamics of model dipeptides and amyloid beta-peptide. Spectrochim Acta A Mol Biomol Spectrosc:117681.

49. Cai K.*, Zheng X., Liu J., Du F., Yan G., Zhuang D., & Yan S. (2019) Mapping the amide-I vibrations of model dipeptides with secondary structure sensitivity and amino acid residue specificity, and its application to amyloid beta-peptide in aqueous solution. Spectrochim Acta A Mol Biomol Spectrosc 219:391-400.

50. 杜娟，侯彦君，曾清，吴玉兰，刘佳，蔡开聪* (2019) 氮乙酰葡萄糖胺分子结构及振动光谱相关性研究. 福建师范大学学报 35(2):71-75.

51. 侯彦君，蔡开聪* (2019) Discovery Studio软件在生物化学教学中的应用——分子的刚性对接. 化学教育 2(40):73-77.

52. Liu, S.; Liang, L.; Meng, L.; Tian, X.; Zhang, Z.; Yu, Y.; Lan, Z.; Wu, J.; Zhang, J.; Gao, P. Synergy of Plasmonic Silver Nanorod And Water for Enhanced Planar Perovskite Photovoltaic Devices. Sol. RRL 2019, 1900231. (署名省重)

53. Lu, Q. Q.; Song, J. S.; Wu, P.; Li, C. S. *; Thiel, W. * "Mechanistic Insights into the Directing Effect of Thr303 in Ethanol Oxidation by Cytochrome P450 2E1" ACS Catal. 2019. 9, 4892-4901. （署名省重）

54. Pang, Y. P.+; Zhang, M. Y.+; Chen, D. C.; Chen, W.; Wang, F.; Anwar S. J.; Saunders, M.; Rowles, M. R.; Liu, L. H.; Liu, S. M.; Sitt, A.*; Li, C. S.*; Jia, G. H.* "Why Do Colloidal Wurtzite Semiconductor Nanoplatelets Have an Atomically Uniform Thickness of Eight Monolayers" J. Phys. Chem. Lett. 2019, 10, 3465-3471. （署名省重）

55. Wu, P.; Fan, F. F.; Song, J. S.; Peng, W.; Liu, J.; Li, C. S.; Cao, Z. X.; Wang, B. J.* “Theory Demonstrated a “Coupled” Mechanism for O2 Activation and Substrate Hydroxylation by Binuclear Copper Monooxygenases” J. Am. Chem. Soc.2019.（署名省重.

56. Chen Dandan, Zhuang Danling, Zhao Yu, Xie Qiong, Zhu Jun, Reaction mechanisms of iron(III) catalyzed carbonyl-olefin metatheses in 2,5-and 3,5-hexadienals: significant substituent and aromaticity effects. ORGANIC CHEMISTRY FRONTIERS, 6(24), 2019, 3917-3924.

57. Danling Zhuang, Alvi Muhammad Rouf, Yuanyuan Li, Chenshu Dai, and Jun Zhu*[a], Aromaticity-promoted CO2 Capture by P/N-Based Frustrated Lewis Pairs: A Theoretical Study. Chem. Asian J., 14, 2019.

58. Kui Xiao, Yu Zhao, Jun Zhu, Liang Zhao, Hyperconjugative aromaticity and protodeauration reactivity of polyaurated indoliums. Nat. Commun., 10, 2019, 5639.

59. Yu Zhao, Qiong Xie, Tingting Sun, Jiashun Wu, Jun Zhu, Predicting an Antiaromatic Benzene Ring in the Ground State Caused by Hyperconjugation, Chem. Asian J., 14, 2019, Early View.

60. Qiong Xie, Yu Zhao, Dandan Chen, Jun Zhu, Probing Reaction Mechanism of [1,5]‐Migration in Pyrrolium and Pyrrole Derivatives: Activation of a Stronger Bond in Electropositive Groups Becomes Easier, Chem. Asian J., 14, 2019, 2604-2610.

61. Dandan Chen, Qiong Xie, Jun Zhu, Unconventional Aromaticity in Organometallics: The Power of Transition Metals, Acc. Chem. Res., 52, 2019, 1449-1460.

62. Man Lian, Yu-Chen Wang, Yaling Ke, Yi Zhao, Non-Markovian stochastic Schrodinger equation in k-space toward the calculation of carrier dynamics in organic semiconductors, JOURNAL OF CHEMICAL PHYSICS, 151, 2019.

63. Bin Zhang, Yi Zhao, WanZhen Liang, Collaborative effect of plasmon-induced resonance energy and electron transfer on the interfacial electron injection dynamics of dye-sensitized solar cell, JOURNAL OF CHEMICAL PHYSICS, 151, 2019.

64. Yu-Chen Wang, Yi Zhao, Effect of an underdamped vibration with both diagonal and off-diagonal exciton-phonon interactions on excitation energy transfer, JOURNAL OF COMPUTATIONAL CHEMISTRY, 40, 2019, 1097-1104.

65. Yu-Chen Wang, Yaling Ke, Yi Zhao, The hierarchical and perturbative forms of stochastic Schrodinger equations and their applications to carrier dynamics in organic materials, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 9, 2019.

66. Ming-Gang Ju, Jun Dai, Liang Ma, Yuanyuan Zhou, Wanzhen Liang, Xiao Cheng Zeng, Lead-free low-dimensional tin halide perovskites with functional organic spacers: breaking the charge-transport bottleneck, JOURNAL OF MATERIALS CHEMISTRY A, 7, 2019, 16742-16747.

67. Qi Liu, WanZhen Liang, Structure and property tunability in monolayer halide lead-free double hybrid perovskites: effects of Rashba and biaxial strain, JOURNAL OF MATERIALS CHEMISTRY A, 7, 2019, 11487-11496.

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69. 2. Xu, Y (Xu, Yin)[ 1,2 ] ; Sun, Q (Sun, Qing)[ 2,3 ] ; Tan, TD (Tan, Tong-De)[ 1,2 ] ; Yang, MY (Yang, Ming-Yang)[ 1,2 ] ; Yuan, P (Yuan, Peng)[ 1,2 ] ; Wu, SQ (Wu, Shao-Qi)[ 4 ] ; Lu, X (Lu, Xin)[ 2,3 ] ; Hong, X (Hong, Xin)[ 4 ] ; Ye, LW (Ye, Long-Wu)[ 1,2,5 ]，Organocatalytic Enantioselective Conia-Ene-Type Carbocyclization of Ynamide Cyclohexanones: Regiodivergent Synthesis of Morphans and Normorphans，ANGEWANDTE CHEMIE-INTERNATIONAL EDITION，2019.

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