主要利用基于密度泛函理论的第一性原理计算和分子动力学模拟，研究表界面结构在材料合成、性能调控中的作用机理，取得了一系列创新性成果。截止2026年1月，以第一作者、共同第一作者和第一理论完成人在Science, Nature Commun., J. Am. Chem. Soc., Angew. Chem. Int. Edit., Adv. Mater., Nano Res., Phys. Rev. B等国际主流学术刊物上发表论文四十余篇，共提交4项中国专利申请。

从事科研工作以来，已主持科研项目7项，其中国家级别项目2项，此外参与1项国家级别科研项目。

担任Journal of Materiomics、Research、Progress in Natural Science: Materials International、Carbon Neutralization、无机材料学报等国际主流期刊青年编委。

获得2025年中国发明协会第十一届国际发明展览会之“一带一路”暨金砖国家技能发展与技术创新大赛，银奖（省部级/排名第三）；2025年第三届全国博士后创新创业大赛，铜奖（省部级/排名5）；2025年中国发明协会发明创业奖项目奖 三等奖（省部级/排名3）。

每年招收硕士研究生2名，欢迎材料科学与工程、凝聚态物理等理工科专业优秀学生报考！

 部分代表性论文如下：

1.       Yixuan Gao^#, Li Huang^#, Yun Cao^#, Marcus Richter^#, Jing Qi, Qi Zheng, Huan Yang, Ji Ma, Xiao Chang, Xiaoshuai Fu, Carlos-Andres Palma, Hongliang Lu, Yu-Yang Zhang, Zhihai Cheng, Xiao Lin, Min Ouyang, Xinliang Feng, Shixuan Du and Hong-Jun Gao, Selective activation of four quasi-equivalent C–H bonds yields N-doped graphene nanoribbons with partial corannulene motifs, Nature Communications 13, 6146 (2022).

2.    Yixuan Gao*, Lei Tao, Dongfei Wang, Hui Guo, and Hui Chen*, Two-dimensional Kondo array of phthalocyanine-porphyrin bimolecular self-assembled systems, Physical Review B 111, 035408 (2025). （通讯作者）

3.    Yixuan Gao*, Lei Tao#, Dongfei Wang, Hui Guo, and Hui Chen*, Tuning the magnetic coupling of a porphyrin with the substrate through the intramolecular cyclization reaction, Chinese Physics Letters 42, 037402 (2025)（通讯作者）

4.   Yixuan Gao, Lizhi Zhang, Yu-Yang Zhang, Shixuan Du, Intrinsic second-order topological insulators produced by a triangular Kekulé distortion in honeycomb lattices, Physical Review B 110, 125103 (2024).

5.    Yixuan Gao, Lei Tao, Yiyang Yin, Han Wang, Yiyao Ge, Tailoring Electrocatalytic Hydrogen Evolution Activity in Topological Triangular Metal–Organic Frameworks, Advanced Sustainable Systems 2400622 (2024).

6.   Hui Guo^#, Zihao Huang^#, Yixuan Gao^#, Haowei Chen, Hao Zhang, Qian Fang, Yuhan Ye, Xianghe Han, Zhongyi Cao, Jiayi Wang, Runnong Zhou, Zhilin Li, Chengmin Shen, Haitao Yang, Hui Chen, Wang Yao, Ziqiang Wang, and Hong-Jun Gao, Synthesis of incommensurate moiré structures with short-range-ordered charge density modulation, Nat. Commun. (2025).

7.    Sifan You^#, Yixuan Gao^#, Yanning Tang^#, Chaojie Xu^#, Jing He, Xuechao Li, Haiming Zhang, Shixuan Du, Lifeng Chi, Identifying Carbon–Carbon Triple Bonds from Double Bonds via Single-Molecule Conductance, ACS Nano, 19, 4622-4628 (2025).

8.    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 (2025).

9.       L. R. Dong, J. Zhang, Y. Z. Li, Y. X. Gao, M. Wang, M. X. Huang, J. S. Wang, K. X. Chen, Borrowed dislocations for ductility in ceramics, Science 385, 422-427 (2024).

10.    Jie Zhang, Guanghua Liu, Wei Cui, Yiyao Ge, Songmo Du, Yixuan Gao, Yuyang Zhang, Fei Li, Zhanglin Chen, Shixuan Du and Kexin Chen, Plastic deformation in silicon nitride ceramics via bond switching at coherent interfaces, Science 378, 371-376 (2022).

11.       Yixuan Gao, Yu-Yang Zhang, Jia-Tao Sun, Lizhi Zhang, Shengbai Zhang and Shixuan Du, Quantum anomalous Hall effect in two-dimensional Cu-dicyanobenzene coloring-triangle lattice, Nano Research 13, 1571 (2020).

12.       Gao Yi-Xuan, Zhang Li-Zhi, Zhang Yu-Yang, Du Shi-Xuan, Research progress of two-dimensional organic topological insulators, Acta Physica Sinica 67, 238101(2018). (特邀综述)