► 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. DOI: 10.1021/jacs.0c01549
► Jiajie Wu, Lingyun Shen, Sai Duan, Zhening Chen, Qingshu Zheng, Yaoqi Liu, Zheming Sun, James H. Clark, Xin Xu,* and Tao Tu,* Selective Catalytic Dehydrogenative Oxidation of Bio-polyols to Lactic Acid, Angew. Chem. Int. Ed., 2020, 59, 13871-13878. DOI: 10.1002/anie.202004174
► Jiajie Wu, Lingyun Shen, Zhe-Ning Chen, Qingshu Zheng, Xin Xu,* and Tao Tu,* Iridium-Catalyzed Selective Cross-Coupling of Ethylene Glycol and Methanol to Lactic Acid, Angew. Chem. Int. Ed., 2020, 59(26) 10421-10425. DOI: 10.1002/anie.202002403
► Anxiang Guan, Zheng Chen, Yueli Quan, Chen Peng, Zhiqiang Wang, Tsun-Kong Sham, Chao Yang, Yali Ji, Linping Qian, Xin Xu, Gengfeng Zheng,* Boosting CO2 Electroreduction to CH4 via Tuning Neighboring Single Copper Sites, ACS Energy Letters, 2020, 5(4), 1044-1053. DOI: 10.1021/acsenergylett.0c00018
► Chen Ding, Tonghao Shen, Yuqi Yang and Xin Xu,* Involvement of the Vacancy Site Changes the Kinetic Trend Significantly: A Case Study on Formic Acid Decomposition, ACS Catal., 2020, 10(9), 5153-5162. DOI:10.1021/acscatal.0c00361
► Shichao Li, Sai Duan, Zeqi Zha, Jinliang Pan, Luye Sun, Mengxi Liu,* Ke Deng,* Xin Xu,* Xiaohui Qiu,* Structural Phase Transitions of Molecular Self-Assembly Driven by Non-Bonded Metal Adatoms, ACS Nano 2020, 14, 6331−6338. DOI: 10.1021/acsnano.0c02995
► Yonghao Gu and Xin Xu,* Extended Koopmans’ Theorem in the Adiabatic Connection Formalism: Applied to Doubly Hybrid Density Functionals, J. Chem. Phys., 2020, 153, 044109. DOI: 10.1063/5.0010743
► Yonghao Gu and Xin Xu,* Extended Koopmans’ Theorem at the Second Order Perturbation Theory, J. Comput. Chem., 2020, 41, 1165-1174. DOI: 10.1002/jcc.26163
► Renhe Wang, Zheng Chen, Mengjia Wu, Xin Xu,* Yongyao Xia,* ‘Theory-guided design of anode catalyst for hydrogenous liquid fuel’, J. Phys. Chem. C, DOI: 10.1021/acs.jpcc.0c03928
► Zhangyun Liu, Zheng Chen, Jinyang Xi, Xin Xu*, An accurate single descriptor for ion-pi interactions, National Science Review, 2020, 7(6), 1036-1045
► Zhangyun Liu, Zheng Chen and Xin Xu,* Theoretical Analysis of an Anion-π Complex: I‒‧C6F6, Chin. J. Chem. Phys., 2020, 3, 285-290. DOI:10.1063/1674-0068/cjcp2005069
► Zhangyun Liu, Zheng Chen and Xin Xu,* New insights into the ion-specific behaviors and design strategies for ion-π interactions, CCS Chem., 2020, 2, 904-915. DOI: 10.31635/ccschem.020.202000285
► Bozhu Chen, Xin Xu,* XO-PBC: An accurate and efficient method for molecular crystals, J. Chem. Theory Comput, 2020, 16 (7) 4271-4285. DOI: 10.1021/acs.jctc.0c00232
► Chen Ding, Jingwei Weng, Tonghao Shen, Xin Xu,* The Enhanced XPK Method to Deal with Timescale Disparity Problem among Different Reaction Pathways, J. Comput. Chem., 2020, 41, 2115-2123. DOI: 10.1002/jcc.26374
► Jiaquan Wang, Jiajie Wu, Zhening Chen, Daheng Wen, Jiangbo Chen, Qingshu Zheng, Xin Xu,* and Tao Tu,* Selective Mono-N-methylation of Nitroarenes with Methanol Catalyzed by Atomically Dispersed NHC-Ir Solid Assemblies, J. Catal., 2020, 389, 337-344. DOI: 10.1016/j.jcat.2020.06.004
► Jinkun Zhang, Qing Ye, Chao Yin, Anan Wu*, Xin Xu,* xOPBE: A specialized functional for accurate prediction of 13C chemical shifts, J. Phys. Chem. A, 2020, 124, 5824-5831. DOI:10.1021/acs.jpca.0c02873
