Yali Ji, Zheng Chen, Ruilin Wei, Chao Yang, Yuhang Wang, Jie Xu, Hao Zhang, Anxiang Guan, Jiatang Chen, Tsun-Kong Sham, Jun Luo, Yaoyue Yang, Xin Xu*, and Gengfeng Zheng,* ‘Selective CO-to-acetate electroproduction via intermediate adsorption tuning on ordered Cu-Pd sites’, Nat. Catal., 2022, 5, 251-258. DOI: 10.1038/s41929-022-00757-8.

Yuqing Xiong, Juan Zeng, Fei Xia*, Qiang Cui, Xianming Deng*, and Xin Xu*, ‘Conformations and Binding Pockets of HRas and its GEF∙HRas Complexes in the GTP Exchange Process’, J. Comput. Chem., 2022, 43(13) 906-916. DOI:10.1002/jcc.26846.

Juan Zeng, Jian Chen, Fei Xia*, Qiang Cui, Xianming Deng*, and Xin Xu*, ‘Identification of Functional Substates of KRas during GTP Hydrolysis with Enhanced Sampling Simulations’, Phys. Chem. Chem. Phys., 2022, 24(13) 7653-7665 . DOI:10.1039/D2CP00274D.

Wei Lin, Chen Yaru, Rao Li*, Liu Jiaqi, Ren Yanliang, Xu Xin*, Wan Jian*, ‘Cov_DOX: A method for structure prediction of covalent protein-ligand bindings’, J. Med. Chem., 2022, 65(7) 5528-5538. DOI:10.1021/acs.jmedchem.1c02007.

Wenjie Yan and Xin Xu*, ‘Accurate Prediction of Nuclear Magnetic Resonance Parameters via the XYG3 Type of Doubly Hybrid Density Functionals’, J. Chem. Theory Comput., 2022, 18(5) 2931-2946. DOI:10.1021/acs.jctc.2c00055.

Yuqi Yang, Tonghao Shen, Xin Xu*, ‘Towards the Rational Design of Pt-based Alloy Catalysts for the Low-Temperature Water-Gas Shift Reaction: from Bulk to Single Atom Alloy’, Chem. Sci. , 2022, 13(21), 6385 – 6396. DOI:10.1039/d2sc01729f.

Wenjie Yan and Xin Xu*, ‘Analytic Gradients for Long-Range-Corrected XYG3 type of Doubly Hybrid Density Functionals: Theory, Implementation and Assessment’, J. Phys. Chem.A, 2022, 126(24) 3937-3946.DOI:10.1021/acs.jpca.2c01962.

Chunchun Li, Zheng Chen,Yiming Huang, Yingrui Zhang, Xinyuan Li, Ziwei Ye, Xin Xu*, Steven E.J. Bell*, Yikai Xu* ‘Uncovering strong π-metal interactions on Ag and Au nanosurfaces under ambient conditions by in-situ surface-enhanced Raman spectroscopy’,Chem, 2022, 8, 2514-2528.DOI:10.1016/j.chempr.2022.06.008.

Xiaoxiao Lu, Chenyao Shang, Lulu Li, Rongjun Chen, Bina Fu*, Xin Xu, Dong H. Zhang*, ‘Dynamical effects of S_N2 reactivity suppression by microsolvation: dynamics simulations of F-(H₂O) + CH₃I on a 21-dimensional potential energy surface’,J. Phys. Chem. Lett.,2022, 13(23) 5253-5259. DOI:10.1021/acs.jpclett.2c01323.

Yuwei Zhang, Yunchu Wang, Fei Xia*, Zexing Cao*, and Xin Xu*, ‘Accurate and Efficient Estimation of Lennard-Jones Interactions for Coarse-Grained Particles via a Potential Matching Method’, J. Chem. Theory Comput., 2022, 18(8) 4879-4890.DOI:10.1021/acs.jctc.2c00513.

Xiaoxiao Lu, Lulu Li, Xiaoren Zhang, Bina Fu*, Xin Xu, Dong H. Zhang*, ‘Unexpected steric hindrance failure in the F^¯ + (CH₃)₃CI S_N2 reaction’, Nat. Commun., 2022, 13(1) 4427. DOI:10.1038/s41467-0222-32191-6.

Shiqian Tan, Yizhen Wang, Igor Ying Zhang*, Xin Xu, Assessment of Advanced xDH@B3LYP Methods in Describing Various Potential Energy Curves Driven by π–π, CH/π, and SH/π Non-Bonded Interactions, Chin. J. Chem. Phys., 2022, 35, 720. DOI: 10.1063/1674-0068/cjcp2206098.

Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A.Wesolowski, Weitao Yang, Xin Xu ‘DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science’,Phys. Chem. Chem.Phys., 2022, 24,28700-28781. DOI: 10.1039/d2cp02827a.

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’, ACS Catal., 2022, 12(19) 11838-11844. DOI: 10.1021/acscatal.2c02647.

Bozhu Chen, Xin Xu*, ‘Discriminating and Understanding Molecular Crystal Polymorphism’, J. Comput. Chem. , 2022, DOI: 10.1002/JCC.27057.