Wenjie Yan, Xin Xu* Analytic gradients for the long-range-corrected XYG3 type of doubly hybrid density functionals: theory implementation and assessment [J]. J. Phys. Chem. A 2022, 126: 3937-3946. DOI: 10.1021/acs.jpca.2c01962

 

Bozhu Chen, Xin Xu* Discriminating and understanding molecular crystal polymorphism [J]. J. Comput. Chem. 2023, 44: 969-979. DOI: 10.1002/jcc.27057

 

Zheng Chen, Zhangyun Liu, Xin Xu* Accurate descriptions of molecule-surface interactions in electrocatalytic CO2 reduction on the copper surfaces [J]. Nat. Commun. 2023, 14: 936. DOI: 10.1038/s41467-023-36695-7

 

Sai Duan*, Xin Xu* Accurate simulations of scanning tunneling microscope: both tip and substrate states matter [J]. J. Phys. Chem. Lett. 2023, 14: 6726-6735. DOI: 10.1021/acs.jpclett.3c01603

 

Zhenyu Zhu, Xin Xu* Focal-point analysis to achieve accurate CCSD(T) data set references for static polarizabilities [J]. J. Chem. Theory Comput. 2023, 19: 3112-3122. DOI: 10.1021/acs.jctc.3c00025

 

Zheng Chen, Zhangyun Liu, Xin Xu* Dynamic evolution of the active center driven by hemilabile coordination in Cu/CeO2 single-atom catalyst [J]. Nat. Commun. 2023, 14: 2512. DOI: 10.1038/s41467-023-38307-w

 

Sai Duan, Guangjun Tian, Xin Xu* A general framework of scanning tunneling microscopy based on Bardeen’s approximation for isolated molecules [J]. JACS Au 2023, 3: 86−92. DOI: 10.1021/jacsau.2c00627

 

Yuqi Yang, Tonghao Shen, Xin Xu* Understanding the source of error in first-principles-based microkinetic modeling: density functional theory calculations versus the mean-field approximation [J]. J. Phys. Chem. C 2023, 127: 9631-9639. DOI: 10.1021/acs.jpcc.3c01710

 

Fengyu Li, Yuwei Zhang, Fei Xia*, Xin Xu* Development of multiscale ultra-coarse-grained models for the SARS-CoV-2 virion from cryo-electron microscopy data [J]. Phys. Chem. Chem. Phys. 2023, 25: 12882. DOI: 10.1039/d3cp00093a

 

Jiaqi Liu, Jian Wan*, Yanliang Ren, Xubo Shao, Xin Xu*, Li Rao* DOX_BDW: Incorporating solvation and desolvation effects of cavity water into nonfitting protein−ligand binding affinity prediction [J]. J. Chem. Inf. Model. 2023, 63: 4850-4863. DOI: 10.1021/acs.jcim.3c00776

 

Can Tang, Zheng Chen, Yajie Wang, Taishi Xiao, Xian Li, Changlin Zheng, Xin Xu*, Zhengzong Sun* Atomic editing copper twin boundary for precision CO2 reduction [J]. ACS Catal. 2022, 12: 11838-11844. DOI: 10.1021/acscatal.2c02647

 

Guangkuo Zeng, Jiajie Wu, Lingyun Shen, Qingshu Zheng, Zhe-Ning Chen, Xin Xu*, Tao Tu* Modular Access to quaternary α-hydroxyl acetates by catalytic cross-coupling of alcohols [J]. ACS Catal. 2023, 13: 2061-2068. DOI: 10.1021/acscatal.2c05820

 

Yuan Fang, Ren Hu, Jin-Yu Ye, Hang Qu, Zhi-You Zhou, Sai Duan, Zhong-Qun Tian, Xin Xu* Revealing the interfacial water structure on a p-nitrobenzoic acid specifically adsorbed Au(111) surface [J]. Chem. Sci. 2023, 14: 4905-4912. DOI: 10.1039/d3sc00473b

 

Xuechao Li, Kaifeng Niu, Sai Duan, Yanning Tang, Zhengming Hao, Zhichao Xu, Haitao Ge, Johanna Rosen, Jonas Björk*, Haiming Zhang*, Xin Xu*, Lifeng Chi* Pyridinic nitrogen modification for selective acetylenic homocoupling on Au(111) [J]. J. Am. Chem. Soc. 2023, 145: 4545−455. DOI: 10.1021/jacs.2c11799

 

Yingrui Zhang, Ziwei Ye, Chunchun Li, Qinglu Chen, Wafaa Aljuhani, Yiming Huang, Xin Xu*, Chunfei Wu, Steven E. J. Bell, Yikai Xu* General approach to surface-accessible plasmonic Pickering emulsions for SERS sensing and interfacial catalysis [J]. Nat. Commun. 2023, 14: 1392. DOI: 10.1038/s41467-023-37001-1

 

Wenzhe Niu, Zheng Chen, Wen Guo, Wei Mao, Yi Liu, Yunna Guo, Jingzhao Chen, Rui Huang, Lin Kang, Yiwen Ma, Qisheng Yan, Jinyu Ye, Chunyu Cui, Liqiang Zhang, Peng Wang, Xin Xu*, Bo Zhang* Pb-rich Cu grain boundary sites for selective CO-to-n-propanol electroconversion [J]. Nat. Commun. 2023, 14: 4882. DOI: 10.1038/s41467-023-40689-w

 

Zhipeng Ke, Jingwei Weng, Xin Xu* Calculating 13C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost [J]. J. Comput. Chem. 2023, 44: 2347-2357. DOI: 10.1002/jcc.27201

 

Anan Wu, Qing Ye, Xiaowei Zhuang, Qiwen Chen, Jinkun Zhang, Jianming Wu, Xin Xu* Elucidating Structures of Complex Organic Compounds Using a Machine Learning Model Based on the 13C NMR Chemical Shifts [J]. Precision Chem. 2023, 1: 57-68. DOI: 10.1021/prechem.3c00005a