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1. Jiaojiao Zhao, Lu Li, Peixuan Li, Liyan Dai, Jingwei Dong, Lanying Zhou, Yizhe Wang, Peihang Zhang, Kunshan Ji, Yangkun Zhang, Hua Yu, Zheng Wei, Jiawei Li, Xiuzhen Li, Zhiheng Huang, Boxin Wang, Jieying Liu, Yutong Chen, Xingchao Zhang, Shuopei Wang, Na Li, Wei Yang, Dongxia Shi, Jinbo Pan, Shixuan Du, Luojun Du & Guangyu Zhang
"Realization of 2D metals at the ångström thickness limit"
Nature 639, 354-359 (2025). 1
 
2. Guojing Hu, Yechao Han, Weiqi Yu, Senhao Lv, Yuhui Li, Zizhao Gong, Hui Guo, Ke Zhu, Zhen Zhao, Qi Qi, Guoyu Xian, Lihong Bao, Xiao Lin, Jinbo Pan, Shixuan Du, Haitao Yang, Hong-Jun Gao
"Tunable zero-field superconducting diode effect in two-dimensional ferromagnetic/superconducting Fe3GeTe2/NbSe2 heterostructure"
Nano Research, 18, 1 (2025). 1
 
3. Xiaoshuai Fu, Li Huang, Kun Liu, João C. G. Henriques, Yixuan Gao, Xianghe Han, Hui Chen, Yan Wang, Carlos-Andres Palma, Zhihai Cheng, Xiao Lin, Shixuan Du, Ji Ma, Joaquín Fernández-Rossier, Xinliang Feng & Hong-Jun Gao
"Building spin-1/2 antiferromagnetic Heisenberg chains with diaza-nanographenes"
Nature Synthesis 4, 684–693 (2025). 1
 
4. Jingyu Yang, Jinbo Pan, Yan-Fang Zhang, Guolin Wan, Yongqian Zhu, Zixuan Wei, Yuhui Li, Shixuan Du
"1D Crystalline Assemblies Exhibiting Large Second Harmonic Generation Susceptibilities and Stacking-/Polarization-Driven Tunability"
Advanced Functional Materials 35, 2411889 (2025). 1
 
5. Sifan You, Yixuan Gao, Yanning Tang, Chaojie Xu, Jing He, Xuechao Li, Haiming Zhang, Shixuan Du and Lifeng Chi
"Identifying Carbon–Carbon Triple Bonds from Double Bonds via Single-Molecule Conductance"
ACS Nano 19, 4, 4622-4628 (2025). 1
 
6. Zixuan Wei, Qigang Zhong, Jinbo Pan, FangHan Lim, Lifeng Chi, and Shixuan Du
"Two-Stage Machine Learning Framework for Accurate Discrimination of Isomers and Very-Similar Molecules on Surfaces"
Journal of the American Chemical Society 147, 39, 35232-35243 (2025). 1
 
7. Peixuan Li, Lei Gao, Lei Tao, Jinbo Pan, Fang Han Lim, Yan-Fang Zhang, and Shixuan Du
"Semiconducting Scandium/Yttrium Chalcohalides: Promising Visible-Light-Driven Photocatalysts for Overall Water Splitting"
ACS Catal. 15, 4533 (2025). 1
 
8. Yongqian Zhu, Mingqiang Gu, Yuntian Liu, Xiaobing Chen, Yuhui Li, Shixuan Du, and Qihang Liu
"Sliding Ferroelectric Control of Unconventional Magnetism in Stacked Bilayers"
Phys. Rev. Lett. 135, 056801 (2025). 1
 
9. Yongqian Zhu, Jia-Tao Sun , Jinbo Pan, Jun Deng, and Shixuan Du
"Enforced Symmetry Breaking for Anomalous Valley Hall Effect in Two-Dimensional Hexagonal Lattices"
Phys. Rev. Lett. 134, 046403 (2025). 1
 
10. Jingyu Yang, Jinbo Pan, Shixuan Du
"Understanding Surface/Interface-Induced Chemical and Physical Properties at Atomic Level by First Principles Investigations"
WIREs Comput Mol Sci. 15, e70030 (2025). 1
 
11. Yang Song, Shixuan Du, Feng Liu, Lizhi Zhang
"Ferromagnetic Boundary States in the Hydrogenated Graphene/Nickel Moiré Superlattice"
Small 21, 2411646 (2025). 1
 
12. Zehai Zhang, Lei Tao, and Shixuan Du
"First Principles Calculations on Atomistic Mechanisms of Surface/Interface-Induced Properties and Database Construction"
Communications in Computational Chemistry 7, 1, 71-80 (2025). 1
 
13. Yahong Pu, Jie Zhang, Peixuan Li,Guolin Wan, Jinbo Pan, Yan-Fang Zhang, and ShixuanDu
"Unveiling the Mechanism of Negative Poisson’s Ratio in Phosphorus-like 2D MX Materials Driven by Geometric and Electronic Structures"
J.Phys.Chem. Lett. 16, 5820−5826 (2025). 1
 
14. Hao Guo, Yongqian Zhu, Jinbo Pan and Shixuan Du
"Tuning valley-Ohmic contacts and interfacial electronic properties in valley-polarized semiconductor/Dirac semimetal heterostructures"
J. Mater. Chem. C 13, 17289–17299 (2025). 1
 
15. Hualin Yang,Ting Lai,Haoxuan Ding,Bosheng Li,Ying Gao,Jinbo Pan,Jianzhi Gao, Shixuan Du, Minghu Pan, and Quanmin Guo
"Atomically Dispersed Cobalt within a Bilayer of C60"
ACS Omega 10, 10, 10694-10700 (2025). 1
 
16. Xin Jin, Jinbo Pan, Yu-Yang Zhang, and Shixuan Du
"Coupling between ferroelectricity, Rashba splitting, and band topology enabled by quadruple-well ferroelectrics "
Phys. Rev. B 112, 115411 (2025). 1
 
17. Jie Li, Rui-Zi Zhang, Jinbo Pan, Ping Chen and Shixuan Du
"Emergence of metal–semiconductor phase transition in MX2 (M = Ni, Pd, Pt; X = S, Se, Te) moiré superlattices"
Chin. Phys. B 34, 037302 (2025). 1
 

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