Zheng Chen, Zhangyun Liu, Xin Xu*, 'Coverage-dependent microkinetics in heterogeneous catalysis powered by the maximum rate analysis', ACS Catal., 2021, 11 (15): 9333-9344. DOI: 10.1021/acscatal.1c01997.

Zheng Chen, He Wang, Zhangyun Liu, Xin Xu*, 'Dynamic and intermediate-specific local coverage controls the syngas conversion on Rh(111) surfaces: An operando theoretical analysis',  ACS Catal., 2021, 11 (7): 3830-3841. DOI:10.1021/acscatal.0c05070.

Lingyun Shen, Zhe-Ning Chen, Qingshu Zheng, Jiajie Wu, Xin Xu*, Tao Tu*, ‘Selective transformation of vicinal glycols to α-Hydroxy acetates in water via a dehydrogenation and oxidization relay process by a self-supported single-site Iridium catalyst’, ACS Catal., 2021, 11(21), 12833-12839. DOI: 10.1021/acscatal.1c04354

Tonghao Shen, Yuqi Yang, Xin Xu*, 'Structure-reactivity relationship for nano-catalysts in the hydrogenation/dehydrogenation controlled reaction systems', Angew. Chem.Int. Ed., 2021, 60(50):26342-26345. DOI: 10.1002/anie.202109942.

Neil Qiang Su*, Xin Xu*, 'Perturbation theory made efficient and effective for predictions of ionization potential and electron affinity', J. Chem. Phys., 2021, 154,174101. DOI: 10.1063/5.0047956.

He Wang, Tonghao Shen, Xin Xu*, 'A good prediction of the overall reaction rate may not mean a correct description of the reaction kinetics: A case study for CO oxidation on RuO₂(110) surfaces', J. Phys. Chem. C, 2021, 125 (17): 9169-9177. DOI: 10.1021/acs.jpcc.1c01892.

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 (5): 543-549. DOI: 10.1021/jacsau.1c00011.

Igor Ying Zhang*, Xin Xu*, 'Exploring the limits of the XYG3-type doubly hybrid approximations for the main-group chemistry: The xDH@B3LYP model', J. Phys. Chem. Lett., 2021, 12 (10): 2638-2644. DOI: 10.1021/acs.jpclett.1c00360.

Juan Zeng, Jingwei Weng, Yuwei Zhang, Fei Xia*, Qiang Cui, Xin Xu*, 'Conformational features of ras: Key hydrogen-bonding interactions of GIn61 in the intermediate state during GTP hydrolysis', J. Phys. Chem. B, 2021, 125 (31): 8805-8813. DOI: 10.1021/acs.jpcb.1c04679.

Yajing Shen, Qingshu Zheng, Zhening Chen, Daheng Wen, James H. Clark, Xin Xu*, Tao Tu*, ‘Highly Efficient and Selective N‑Formylation of Amines with CO₂ and H₂ Catalyzed by Porous Organometallic Polymers’, Angew. Chem. Intl. Ed., 2021, 60(8), 4125-4132. DOI: 10.1002/anie.202011260. (hot paper)  

Zhengxiang Gu, Hao Shen, Zheng Chen, Yaoyue Yang, Chao Yang, Yali Ji, Yuhang Wang, Chan Zhu, Junlang Liu, Jun Li, Tsun-Kong Sham, Xin Xu*, Gengfeng Zheng*, ‘Efficient Electrocatalytic CO₂ Reduction to C₂₊ Alcohols at Defect-Site-Rich Cu Surface’,Joule, 2021, 5(2), 429-440. DOI: 10.1016/j.joule.2020.12.011.

Igor Ying Zhang*, Xin Xu*, ‘On the Top Rung of Jacob’s Ladder of Density Functional Theory: Toward Resolving the Dilemma of SIE and NCE’, WIREs Comput. Mol. Sci., 2021, 11, e1490. DOI: 10.1002/wcms.1490.

Ruoxin Zheng, Igor Ying Zhang,* Xin Xu, 'Development and benchmark of lower scaling doubly hybrid density functional XYG3', Chem. J. Chin. Univ.-Chin., 2021, 42(7), 2210-2217. DOI:10.7503/cjcu20210308.