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. DOI: 10.1021/jacs.0c09343.

Yonghao Gu, Xin Xu*, ‘A Correlation-Relaxation-Balanced Direct Method at the Second Order Perturbation Theory for Accurate Ionization Potential Predictions’, Phys. Chem. Chem. Phys., 2020, 22(39), 22342-22348. DOI: 10.1039/D0CP03430D.

Liming Zhao, K-jiro Watanabe, Naoki Nakatani, Akira Nakayama, Xin Xu, Jun-ya Hasegawa*, ‘Extending Nudged Elastic Band Method to Reaction Pathways Involving Multiple Spin States’, J. Chem. Phys., 2020, 153(13), 134114. DOI: 10.1063/5.0021923.

Renhe Wang, Zheng Chen, Mengjia Wu, Xin Xu*, Yongyao Xia*, ‘Theory-Guided Design of Anode Catalyst for Hydrogenous Liquid Fuels’, J. Phys. Chem. C, 2020, 124(32), 17494-17502. DOI: 10.1021/acs.jpcc.0c03928.

Zhangyun Liu, Zheng Chen, Jinyang Xi, Xin Xu*, ‘An Accurate Single-Descriptor for Ion-π Interactions’, Natl. Sci. Rev., 2020, 7(6) 1036-1045. DOI: 10.1093/nsr/nwaa051. 

Yonghao Gu, Xin Xu*, ‘Extended Koopmans’ Theorem at the Second Order Perturbation Theory’, J. Comput. Chem., 2020, 41, 1165-1174. DOI: 10.1002/jcc.26163. 

Yonghao Gu, 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.

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(5) 6331-6338. DOI: 10.1021/acsnano.0c02995.

Chen Ding, Tonghao Shen, Yuqi Yang, 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.

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 Lett., 2020, 5(4), 1044-1053. DOI: 10.1021/acsenergylett.0c00018.

Jiajie Wu, Lingyun Shen, Zhening Chen, Qingshu Zheng, Xin Xu*, 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.

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*, 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.

Zhangyun Liu, Zheng Chen, 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, 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*, 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.