1)中国科学院化学学部院士, 2005；
2)香港科学会会员, 2011；
3)王宽诚交流学者奖, 1998；
4)国家自然科学奖, 1999, 2013；
5)Croucher高级研究奖, 2000；
6)国家自然科学基金杰出青年奖, 2002-2006；
7)Thomson-Reuters前沿研究奖, 2008；
8)香港科技大学理学院优秀教育奖, 2009；
9)安徽省自然科学奖, 2012;
10)佐治亚大学Robert S. Mulliken讲座, 2013；
11)亚太理论与计算化学家协会Fukui Medal, 2014；
12)中国化学会物理有机化学成就奖，2015；
13)洪堡研究奖，2016。
1) Qiang Feng,Shijia Li,Zhiyang Li,Qiaolin Yan,Xiangfeng Lin,Lijuan Song*,Xinhao Zhang*,Yun-Dong Wu*,and Jianwei Sun*,Ru-Catalyzed Hydroboration of Ynones Leads to a Nontraditional Mode of Reactivity.J. Am. Chem. Soc.2022, 144(32)14846–14855
2) Xinhao Zhang*, Lung Wa Chung*,Yun-Dong Wu*,New Mechanistic Insights on the Selectivity of Transition-Metal-Catalyzed Organic Reactions: The Role of Computational Chemistry.Acc. Chem. Res.2016,49(6), 1302-1310.
3) Gui-Juan Cheng, Xinhao Zhang, Lung Wa Chung, Liping Xu,Yun-Dong Wu*,Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions.J. Am. Chem. Soc.2015, 137(5),1706-1725. (Invited Perspective)
4) Yang Wang, Xue-Jia Hu, Xu-Dong Zou, Xian-Hui Wu, Zhi-Qiang Ye*, Yun-Dong Wu*,WDSPdb: A Database for WD40-repeat Proteins.Nucl. Acids. Res.2015,43(D1),D339-D344.
5) Fan Jiang*, Yun-Dong Wu*,Folding of Fourteen Small Proteins with a Residue-Specific Force Field and Replica-Exchange Molecular Dynamics.J. Am. Chem. Soc.2014,136(27),9536-9539.
6) Yun-Fang Yang,Gui-Juan Cheng,Peng Liu,Dasheng Leow,Tian-Yu Sun,Ping Chen,Xinhao Zhang,Jin-Quan Yu*,Yun-Dong Wu*,and K. N. Houk*,Palladium-Catalyzed Meta-Selective C–H Bond Activation with a Nitrile-Containing Template: Computational Study on Mechanism and Origins of Selectivity. J. Am. Chem. Soc.2014, 136(1), 344-355.
