论文发表：
所有论文均为SCI，影响因子（IF）和JCR分区（中科院）截止2019年4月4日，总引用180次，h-index = 6（谷歌学术）
[1] Mao, Y.; Wang, Z.; Wang, H.-F. and Hu, P., “Understanding Catalytic Reactions over Zeolites: A Density Functional Theory Study of Selective Catalytic Reduction of NOX by NH3 over Cu-SAPO-34”, ACS Catal. 2016, 6, 7882.（第一作者，IF: 11.4，JCR分区：1区）
[2] Mao, Y.; Wang, H.-F. and Hu, P., Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations, WIREs Comput. Mol. Sci. 2017, 7: e1321.（第一作者，IF: 8.8， JCR分区：1区）
[3] Chen, J.-F.; Mao, Y.; Wang, H.-F. and Hu, P., “A Simple Method to Locate the Optimal Adsorption Energy for the Best Catalysts Directly” ACS Catal. 2019, 9, 2633. （共同第一作者，IF:11.4，JCR分区：1区）
[4] Mao, Y.; Chen, J.-F.; Wang, H.-F. and Hu, P., “Catalyst screening: Refinement of the origin of the volcano curve and its implication in heterogeneous catalysis”, Chin. J. Catal. 2015, 36, 2374-2380.（第一作者，IF: 3.5，JCR分区：2区）
[5] Mao, Y. and Hu, P., “Achieving accuracy and efficiency at the same time: a new kinetic Monte Carlo approach for complicated catalytic systems”, Sci. China Chem. 2018, 61, 1479（第一作者，IF: 4.4，JCR分区：2区）
[6] Mao, Y.; Wang, H.-F. and Hu, P, “Theoretical investigation of NH3‐SCR processes over zeolites: A review”, Int. J. Quantum Chem. 2015,115, 618.（第一作者，IF: 2.6，JCR分区：3区）
[7] Lambert, C.; Mao, Y.; Zheng, Y.; Tao, X.; Hu, P. and Huang, M.,“Characterization of High-Performance Organic Dyes for Dye-Sensitized Solar Cell: A DFT/TDDFT Study”, Can. J. Chem. 2016, 94, 1109.（共同一作，IF：1.1，JCR分区：4区）
[8] Chen, Z.-J.; Mao, Y.; Chen, J.-F.; Wang, H.-F.; Li, Y.-D. and Hu, P., “Understanding the Dual Active Sites of the FeO/Pt (111) Interface and Reaction Kinetics: Density Functional Theory Study on Methanol Oxidation to Formaldehyde”, ACS Catal. 2017, 7, 4281. （第二作者，IF:11.4，JCR分区：1区）
[9] Chen, J.-F.; Mao, Y.; Wang, H.-F. and Hu, P., “Reversibility Iteration Method for Understanding Reaction Networks and for Solving Microkinetics in Heterogeneous Catalysis” ACS Catal. 2016, 6, 7078. （第二作者，IF:11.4，JCR分区：1区）
[10] Chen, J.-F.; Mao, Y.; Wang, H.-F. and Hu, P., “Theoretical study of heteroatom doping in tuning the catalytic activity of graphene for triiodide reduction”, ACS Catal. 2016, 6, 6804（第二作者，IF:11.4，JCR分区：1区）
[11] Rice, P.; Mao, Y.; Guo, C. and Hu, P., “Interconversion of hydrated protons at the interface between liquid water and platinum”, Phys. Chem. Chem. Phys. 2019, 21, 5932 (第二作者，IF:3.9，JCR分区：2区)
[12] Li, X.; Liu, P.; Mao, Y.; Xing, M.; Zhang, J., “Preparation of homogeneous nitrogen-doped mesoporous TiO2 spheres with enhanced visible-light photocatalysis”. Appl. Catal. B: Environ. 2015, 164, 352（第三作者，IF:11.7，JCR分区：1区）
[13] Cheng, X.; Wang, Z.; Mao, Y. and Hu, P., “Evidence of the O–Pd–O and Pd–O 4 structure units as oxide seeds and their origin on Pd (211): revealing the mechanism of surface oxide formation”, Phys. Chem. Chem. Phys. 2019, 21, 6499 (第三作者，IF:3.9，JCR分区：2区)
学术活动： ●南华大学国际学院思想大讲堂（中国，衡阳）
口头报告：From Atoms to Everything: the Development and Applications of Theoretical & Computational Chemistry ●英国超级计算中心年会（UKCP 2018）（英国，伦敦）
口头报告: Understanding Surface Reactions and Micro-Kinetics in Heterogeneous Catalysis by Density Functional Theory Calculations ●英国学联全英博士论坛北爱尔兰分论坛（英国，贝尔法斯特）
邀请报告: 计算化学与新时代 ●凝聚态模拟合作计算计划组（N8/CCP5/UKCP）年度交流会（英国，约克）
海报展示: Identification of the active sites for partial methane oxidation to methanol over copper-exchanged CHA zeolite ●第69届爱尔兰大学化学研究讨论会（爱尔兰，都柏林）
海报展示: A DFT study towards dynamic structures of iron and iron carbide and their effects on the activity of Fischer–Tropsch process ●丹麦技术大学CAMD暑期学校（丹麦，哥本哈根） ●英国超级计算中心年会（UKCP 2016）（英国，伦敦）
口头报告: Towards an Understanding of Surface Reactions and Micro-kinetics in Heterogeneous Catalysis ●英国化学会研讨会（英国，贝尔法斯特）
海报展示: Understanding catalytic reactions over zeolites: A density functional theory study of selective catalytic reduction of NOX by NH3 over Cu-SAPO-34 ●第十五届全国青年催化大会（安徽，合肥）
海报展示: Catalyst Screening: Refinement of the Origin of the Volcano Curve and its Implication in Heterogeneous Catalysis ●南京大学理论与计算化学中心暑期学校（江苏，南京） ●韩国学术访问（韩国，首尔）
高丽大学口头报告: Scientific programs for undergraduates in ECUST
