Yizhen Wang, Yajing Li, Jun Chen, Igor Ying Zhang*, Xin Xu*, Doubly Hybrid Functionals Close to Chemical Accuracy for Both Finite and Extended Systems: Implementation and Test of XYG3 and XYGJ-OS, JACS Au, 2021, 1, 543-549.

Zheng Chen, Zhangyun Liu, and Xin Xu*, Coverage-Dependent Microkinetics in Heterogeneous Catalysis Powered by the Maximum Rate Analysis, ACS Catal. 2021, 11, 9333−9344

Jingwei Weng, Maohua Yang, Wenning Wang*, Xin Xu*, Zhongqun Tian, Revealing Thermodynamics and Kinetics of Lipid Self-Assembly by Markov State Model Analysis, J. Am. Chem. Soc., 2020, 142(51), 21344-21352.

Zhangyun Liu, Zheng Chen, Jinyang Xi, Xin Xu*, An Accurate Single-Descriptor for Ion-π Interactions, Natl. Sci. Rev., 2020, 7(6) 1036-1045.

Sai Duan, Igor Ying Zhang, Zhen Xie, Xin Xu*, Identification of Water Hexamer on Cu(111) Surfaces, J. Am. Chem. Soc., 2020, 142(15), 6902-6906.

Neil Qiang Su, Xin Xu*, Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory, J. Phys. Chem. Lett. 2019, 10, 2692−2699

Neil Qiang Su, Zhenyu Zhu, Xin Xu*, Doubly Hybrid Density Functionals That Correctly Describe Both Density and Energy for Atoms, Proc. Natl. Acad. Sci. U.S.A., 2018, 115(10), 2287-2292

Neil Qiang Su, Xin Xu*, ‘Development of New DFT Functionals’, Annu. Rev. Phys. Chem., 2017, 68, 155-182.

Igor Ying Zhang, Xin Xu, A New-Generation Density Functional Towards Chemical Accuracy for Chemistry of Main Group Elements, SpringerBriefs in Molecular Science, Springer Heidelberg, 2014, ISBN 978-3-642-40420-7

Wenping Guo, Anan Wu, Igor Ying Zhang, and Xin Xu*, XO: An Extended ONIOM Method for Accurate and Efficient Modeling of Large Systems, J. Comput. Chem.,2012, 33, 2142(Cover Paper)

Igor Ying Zhang, Xin Xu*, Yousung Jung*, and William A. Goddard III*, A Fast Doubly Hybrid Density Functional Method Close to Chemical Accuracy: XYGJ-OS, Proc. Natl. Acad. Sci. USA, 2011, 108, 19896–19900

Igor Ying Zhang, Jianming Wu, Xin Xu*, Extending the Reliability and Applicability of B3LYP, Chem. Comm. 46(2010) 3057 (Feature Article)

Ying Zhang, Xin Xu*, William A. Goddard III*, Doubly Hybrid Density Functional for Accurate Descriptions of Nonbond Interactions, Thermochemistry, and Thermochemical Kinetics, Proc. Nat. Acad. Sci. USA, 2009, 106, 4963-4968

Gang Fu, Xin Xu*, Xin Lu, Huilin Wan*, Mechanisms of Methane Activation and Transformation on Molybdenum Oxide Based Catalysts, J. Am. Chem. Soc., 2005, 127, 3989

Xin Xu, and William A. Goddard III*, The X3LYP Extended Density Functional for Accurate Descriptions of Nonbond Interactions (London Forces, Electrostatics, and Hydrogen Bonding), Spin States, and Thermochemical Properties, Proc. Natl. Acad. Sci. USA, 2004, 101, 2673

Xin Xu*, Songyun Kang, Tokio Yamabe, Nitridation of Si(100)-(2x1) Surface by NH3: A Quantum Chemical Cluster Model Study, Phys. Rev. Lett., 2002, 88(7), 076106