1.       Guixia Li, Lianming Zhao, Houyu Zhu*, Xiuping Liu, Huifang Ma, Yanchen Yu, Wenyue Guo*, Insight into thiophene hydrodesulfurization on clean and S-modified MoP(010): a periodic density functional theory study. Physical Chemistry Chemical Physics, 2017, 19: 17449-17460.

2.       Guixia Li, Houyu Zhu*, Lianming Zhao, Wenyue Guo*, Huifang Ma, Yanchen Yu, Xiaoqing Lu, Yunjie Liu. Theoretical Survey of the Thiophene Hydrodesulfurization Mechanism on Clean and Single-Sulfur-Atom-Modified MoP(001). Journal of Physical Chemistry C, 2016, 120: 23009-23023.

3.       LianmingZhao, Sheng Guo, Haijun Liu, Houyu Zhu, Saifei Yuan, Wenyue Guo*.Density Functional Study of Hydrogen Evolution on Cobalt-EmbeddedCarbon Nanotubes: Effects of Doping and Surface Curvature. ACSApplied Nano Materials, 2018, 1(11): 6258-6268.

4.       XiupingLiu, Xue Li, Jing Li, Guixia Li, Sheng Guo, Houyu Zhu, LianmingZhao, Chunlian Hao, Wenyue Guo*. Anionic NbO-type copper organicframework decorated with carboxylate groups for light hydrocarbonsseparation under ambient conditions. Journal of MaterialsScience, 2018, 53(12): 8866-8877.

5.       XiupingLiu, Chunlian Hao, Jing Li, Yutong Wang, Yongchun Hou, Xue Li,Lianming Zhao, Houyu Zhu, Wenyue Guo*. An anionic metal–organicframework: metathesis of zinc(ii) with copper(ii) for efficientC3/C2 hydrocarbon and organic dye separation. InorganicChemistry Frontiers, 2018, 5(11): 2898-2905.

6.       XiupingLiu, Weidong Fan, Minghui Zhang, Guixia Li, Haijun Liu, DaofengSun, Lianming Zhao, Houyu Zhu, Wenyue Guo*. Enhancing lighthydrocarbon storage and separation through introducing Lewis basicnitrogen sites within a carboxylate-decorated copper–organicframework. Materials Chemistry Frontiers, 2018, 2(6):1146-1154.

7.       WeidongFan, Xiuping Liu, Xia Wang, Yue Li, Chengyong Xing, Yutong Wang,Wenyue Guo*, Liangliang Zhang, Daofeng Sun. Afluorine-functionalized microporous In-MOF with highphysicochemical stability for light hydrocarbon storage andseparation. Inorganic Chemistry Frontiers, 2018, 5(10):2445-2449.

8.       LianmingZhao, Pengpeng Sang, Sheng Guo, Xiuping Liu, Jing Li, Houyu Zhu,Wenyue Guo*. Promising monolayer membranes for CO2/N2/CH4separation: Graphdiynes modified respectively with hydrogen,fluorine, and oxygen atoms. Appl Surf Sci, 2017, 405(455-464.

9.       PengpengSang, Lianming Zhao, Jing Xu, Zemin Shi, Sheng Guo, Yanchen Yu,Houyu Zhu, Zifeng Yan, Wenyue Guo*. Excellent membranes forhydrogen purification: Dumbbell-shaped porous γ-graphynes.Int J Hydrogen Energy, 2017, 42(8): 5168-5176.

10.    YongDang, Lianming Zhao, Xiaoqing Lu, Jing Xu, Pengpeng Sang, ShengGuo, Houyu Zhu, Wenyue Guo*. Molecular simulation of CO2/CH4adsorption in brown coal: Effect of oxygen-, nitrogen-, andsulfur-containing functional groups. Appl Surf Sci, 2017,423(33-42.

11.    YongDang, Wenyue Guo*, Lianming Zhao, Houyu Zhu. Porous CarbonMaterials Based on Graphdiyne Basis Units by the Incorporation ofthe Functional Groups and Li Atoms for Superior CO2 Capture andSequestration. ACS Appl Mater Interfaces, 2017, 9(35):30002-30013.

12.    YuhuaChi, Lianming Zhao, Houyu Zhu, Wenyue Guo*. Effect of alloying onthe catalytic properties of Pt–Ni bimetallic subnanoclusters: atheoretical investigation. Theor Chem Acc, 2017, 136(9): 111.

13.    JingXu, Wei Xing, Haifeng Wang, Wenbin Xu, Qiuyue Ding, Lianming Zhao,Wenyue Guo*, Zifeng Yan. Monte Carlo simulation study of thehalogenated MIL-47(V) frameworks: influence of functionalizationon H2S adsorption and separation properties. Journal ofMaterials Science, 2016, 51(5): 2307-2319.

14.    XiaoqingLu, Weili Wang, Zhigang Deng, Houyu Zhu, Shuxian Wei, Siu-Pang Ng,Wenyue Guo*, Chi-Man Lawrence Wu. Methanol oxidation on Ru(0001)for direct methanol fuel cells: analysis of the competitivereaction mechanism. RSC Adv, 2016, 6(3): 1729-1737.

15.    XiupingLiu, Zhenyu Xiao, Jing Xu, Wenbin Xu, Pengpeng Sang, LianmingZhao, Houyu Zhu, Daofeng Sun, Wenyue Guo*. A NbO-type coppermetal–organic framework decorated with carboxylate groupsexhibiting highly selective CO2 adsorption and separation oforganic dyes. Journal of Materials Chemistry A, 2016, 4(36):13844-13851.

16.    QiuyueDing, Wenbin Xu, Pengpeng Sang, Jing Xu, Lianming Zhao, Xiaoli He,Wenyue Guo*. Insight into the Reaction Mechanisms of Methanol onPtRu/Pt(111): A Density Functional Study. Appl Surf Sci, 2016,369(257-266.

17.    YuhuaChi, Lianming Zhao, Xiaoqing Lu, Changhua An, Wenyue Guo*, Chi-ManLawrence Wu. Effect of alloying on the stabilities and catalyticproperties of Pt–Au bimetallic subnanoclusters: a theoreticalinvestigation. Journal of Nanoparticle Research, 2016, 18(3):78.

18.    LianmingZhao, Shengping Wang, Qiuyue Ding, Wenbin Xu, Pengpeng Sang, YuhuaChi, Xiaoqing Lu, Wenyue Guo*. The Oxidation of Methanol onPtRu(111): A Periodic Density Functional Theory Investigation.The Journal of Physical Chemistry C, 2015, 119(35): 20389-20400.

19.    LianmingZhao, Qiuyue Ding, Wenbin Xu, Pengpeng Sang, Xiaoli He, Zemin Shi,Yuhua Chi, Xiaoqing Lu, Wenyue Guo*. The ligand effect on theselective C–H versus C–C bond activation of propane by NiBr+:a theoretical study. Theor Chem Acc, 2015, 134(3): 27.

20.    WenbinXu, Qiuyue Ding, Pengpeng Sang, Jing Xu, Zemin Shi, Lianming Zhao,Yuhua Chi, Wenyue Guo*. Effect of Modified Metal Center in Ligandfor CO2 Capture in Novel Zr-Based Porphyrinic Metal–OrganicFrameworks: A Computational Investigation. The Journal ofPhysical Chemistry C, 2015, 119(38): 21943-21951.

21.    JingXu, Pengpeng Sang, Lianming Zhao, Wenyue Guo*, Fei Qi, Wei Xing,Zifeng Yan. Vacuum ultraviolet photofragmentation of octadecane:photoionization mass spectrometric and theoretical investigation. Applied Petrochemical Research, 2015, 5(4): 305-311.

22.    JingXu, Pengpeng Sang, Wei Xing, Zemin Shi, Lianming Zhao, Wenyue Guo*, Zifeng Yan. Insights into the H2/CH4 Separation ThroughTwo-Dimensional Graphene Channels: Influence of EdgeFunctionalization. Nanoscale Res Lett, 2015, 10(1): 492.

23.    ShuxianWei, Xiaofan Shi, Xiaoqing Lu, Yang Shao, Dongliang Jin, ZhigangDeng, Zigang Zhao, Ke Li, Wenyue Guo*. Cu (I)-Based SensitizersFeaturing 6, 6′-Dimethyl-4, 4′-Dicarboxylate-2, 2′-Bipyridinewith Functionalized 2, 9-Dimethyl-1, 10-Phenanthroline Ligands: AStructural, Electronic and Spectral Investigation. Science ofAdvanced Materials, 2015, 7(7): 1361-1367.

24.    HaifengWang, Lianming Zhao, Wenbin Xu, Shengping Wang, Qiuyue Ding,Xiaoqing Lu, Wenyue Guo*. The properties of the bonding between COand ZIF-8 structures: a density functional theory study. TheorChem Acc, 2015, 134(3): 31.

25.    HongguangSui, Fengyun Zhang, Fei Hou, Lianming Zhao, Wenyue Guo*, Jun Yao.Theoretical Investigation of the Methanol Decomposition by Fe+ andFe(C2H4)+: A π-Type Ligand Effect. The Journal of PhysicalChemistry A, 2015, 119(40): 10204-10211.

26.    XiaLong, Guixia Li, Zilong Wang, HouYu Zhu, Teng Zhang, Shuang Xiao,Wenyue Guo*, Shihe Yang. Metallic Iron–Nickel Sulfide UltrathinNanosheets As a Highly Active Electrocatalyst for HydrogenEvolution Reaction in Acidic Media. J Am Chem Soc, 2015,137(37): 11900-11903.

27.    YuhuaChi, Lianming Zhao, Xiaoqing Lu, Changhua An, Wenyue Guo*, YunqiLiu, Chi-Man Lawrence Wu. Effects of subnanometer silver clusterson the AgBr(110) photocatalyst surface: a theoreticalinvestigation. Catalysis Science & Technology, 2015,5(10): 4821-4829.

28.    ShuxianWei, Xiaoqing Lu, Xiaofan Shi, Zhigang Deng, Yang Shao, LianmingZhao, Wenyue Guo*, Chi-Man Lawrence Wu. Theoretical insight intoorganic dyes incorporating triphenylamine-based donors and binaryπ -conjugated bridges for dye-sensitized solar cells.International Journal of Photoenergy, 2014

29.    DianlingFu, Wenyue Guo*, Ming Li, Houyu Zhu, Yunjie Liu. Adsorption andreaction mechanisms of SO 2 on Rh(111) surface: A first-principlestudy. J Mol Struct, 2014, 1062(1): 68-76.

30.    JinDongliang, Lu Xiaoqing, Zhang Mingmin, Wei Shuxian, Zhu Qing, ShiXiaofan, Shao Yang, Wang Weili, Wenyue Guo. The adsorptionbehaviour of CH4 on microporous carbons: effects of surfaceheterogeneity. Physical Chemistry Chemical Physics Pccp, 2014,16(22): 11037-11046.

31.    ZhigangDeng, Xiaoqing Lu, Zengqiang Wen, Shuxian Wei, Qing Zhu, DongliangJin, Xiaofan Shi, Wenyue Guo*. Decomposition mechanism ofmethylamine to hydrogen cyanide on Pt(111): selectivity of theC–H, N–H and C–N bond scissions. RSC Adv, 2014, 4(24):12266-12274.

32.    YuhuaChi, Lianming Zhao, Xiaoqing Lu, Wenyue Guo*, Yunqi Liu, Chi-ManLawrence Wu. Effects of atomic Ag on AgBr photocatalyst surfaces:a theoretical survey. RSC Adv, 2014, 4(62): 33134-33143.

33.    GuangwuYang, Qing Wang, Chengcheng Miao, Zhongheng Bu, Wenyue Guo*.Enhanced photovoltaic performance of dye-sensitized solar cellsbased on ZnO microrod array/TiO2 nanoparticle hybrid films.Journal of Materials Chemistry A, 2013, 1(9): 3112-3117.

34.    GuangwuYang, Chengcheng Miao, Zhongheng Bu, Qing Wang, Wenyue Guo*. Seedfree and low temperature growth of ZnO nanowires in mesoporousTiO2 film for dye-sensitized solar cells with enhancedphotovoltaic performance. J Power Sources, 2013, 233, 74-78.

35.    XiaoqingLu, Zhigang Deng, Ka-Shing Chau, Longfei Li, Zengqiang Wen, Wenyue Guo*, Chi-Man Lawrence Wu. Mechanistic Insight into CatalyticOxidation of Ammonia on Clean, O- and OH-Assisted Ir(1 1 1)Surfaces. ChemCatChem, 2013, 5(7): 1832-1841.

36.    [46] Wenyue Guo*, Ming Li, Xiaoqing Lu, Houyu Zhu, Yang Li, Shaoren Li, Lianming Zhao. Ethanol decomposition on a Pd(110) surface: adensity functional theory investigation. Dalton Transactions,2013, 42(6): 2309-2318.

37.    JuanChen, Liangyuan Jia, Lianming Zhao, Xiaoqing Lu, Wenyue Guo*,Junjie Weng, Fei Qi. Analysis of Petroleum Aromatics byLaser-Induced Acoustic Desorption/Tunable Synchrotron VacuumUltraviolet Photoionization Mass Spectrometry. Energy &Fuels, 2013, 27(4): 2010-2017.

38.    LianmingZhao, Xiaoqing Lu, Yuanyuan Li, Juan Chen, Wenyue Guo*. On theGas-Phase Co+-Mediated Oxidation of Ethane by N2O: A MechanisticStudy. The Journal of Physical Chemistry A, 2012, 116(12):3282-3289.

39.    XiaoqingLu, Li Liu, Yang Li, Wenyue Guo*, Lianming Zhao, Honghong Shan.Theoretical analysis of the conversion mechanism of acetylene toethylidyne on Pt(111). Physical Chemistry Chemical Physics,2012, 14(16): 5642-5650.

40.    YangLi, Wenyue Guo*, Houyu Zhu, Lianming Zhao, Ming Li, Shaoren Li,Dianling Fu, Xiaoqing Lu, Honghong Shan. Initial Hydrogenations ofPyridine on MoP(001): A Density Functional Study. Langmuir,2012, 28(6): 3129-3137.

41.    YuanyuanLi, Wenyue Guo*, Lianming Zhao, Zhaochun Liu, Xiaoqing Lu,Honghong Shan. Theoretical Investigation of the Reaction of Mn+with Ethylene Oxide. The Journal of Physical Chemistry A,2012, 116(1): 512-519.

42.    ShaorenLi, Xiaoqing Lu, Wenyue Guo*, Houyu Zhu, Ming Li, Lianming Zhao,Yang Li, Honghong Shan. Formaldehyde oxidation on the Pt/TiO2(101)surface: A DFT investigation. J Organomet Chem, 2012,704(38-48.

43.    LiangyuanJia, Junjie Weng, Zhongyue Zhou, Fei Qi, Wenyue Guo*, LianmingZhao, Juan Chen. Note: Laser-induced acousticdesorption/synchrotron vacuum ultraviolet photoionization massspectrometry for analysis of fragile compounds and heavy oils.Review of Scientific Instruments, 2012, 83(2): 026105.

44.    KunpengGuo, Keyou Yan, Xiaoqing Lu, Yongcai Qiu, Zhike Liu, Jianwei Sun,Feng Yan, Wenyue Guo*, Shihe Yang. Dithiafulvenyl Unit as a NewDonor for High-Efficiency Dye-Sensitized Solar Cells: Synthesisand Demonstration of a Family of Metal-Free Organic Sensitizers. Org Lett, 2012, 14(9): 2214-2217.

45.    HouyuZhu, Wenyue Guo*, Ming Li, Lianming Zhao, Shaoren Li, Yang Li,Xiaoqing Lu, Honghong Shan. Density Functional Theory Study of theAdsorption and Desulfurization of Thiophene and Its HydrogenatedDerivatives on Pt(111): Implication for the Mechanism ofHydrodesulfurization over Noble Metal Catalysts. ACS Catal,2011, 1(11): 1498-1510.

46.    XiaoqingLu, Shuxian Wei, Chi-Man Lawrence Wu, Shaoren Li, Wenyue Guo*. CanPolypyridyl Cu(I)-based Complexes Provide Promising Sensitizersfor Dye-Sensitized Solar Cells? A Theoretical Insight into Cu(I)versus Ru(II) Sensitizers. The Journal of Physical ChemistryC, 2011, 115(9): 3753-3761.

47.    XiaoqingLu, Shuxian Wei, Chi-Man Lawrence Wu, Wenyue Guo*, Lianming Zhao.Theoretical characterization of ruthenium complexes containingfunctionalized bithiophene ligands for dye-sensitized solar cells. J Organomet Chem, 2011, 696(8): 1632-1639.

48.    RuibinJiang, Wenyue Guo*, Ming Li, Houyu Zhu, Lianming Zhao, Xiaqing Lu,Honghong Shan. Methanol dehydrogenation on Rh(111): A densityfunctional and microkinetic modeling study. Journal of Molecular Catalysis A: Chemical, 2011, 344(1): 99-110.