1.AI+第一性原理计算+结构搜索，研究方向：

催化材料设计和机理研究:催化机理研究，新型催化剂设计；

低维材料:能带工程，铁电性质；

高压材料物理：相变，电子结构等高压导致的新奇物理现象；

超导材料:type II-ad-modified BCS理论, A15, 氢化物；

目前主要研究电池材料:电极，固态电解质和界面。

2.基于第一性原理+DFTB+非平衡格林函数(NEGF)的电子输运:

气敏传感器设计；

电子器件设计。

3.机器学习：

神经网络机器学习势函数(machine-learned potentials; MLPs)

Delta-Machine Learning.

共发表文章45+篇，第一作者\通讯作者13篇，H-index:16.

欢迎感兴趣的同学一起学习科研。

论文发表 Publications:

1.Rongzhi Gao, ChiYung Yam, Jianjun Mao, Shuguang Chen, GuanHua Chen*, Ziyang Hu*. A foundation machine learning potential with polarizable long-range interactions for materials modelling. Nature Communications. 16 (2025) 10484.

2.Peijie Zhang, Yunfan Fei, Qingchao Zeng, Jingqin Xu, Fang Li, Jianjun Mao, Chengliang Xia, Yue Chen*, Jie Liu, Yajie Wang, Xiaoge Wang, Jing Ju, Liangliang Meng, Hongcun Bai, Hongliang Dong, Xingyu Tang, Dexiang Gao, Xuan Wang, Xiao Dong, Ho‐kwang Mao, Haiyan Zheng, Kuo Li*. Bandgap Engineering of Graphene Nanoribbon via High‐Pressure Topochemical Synthesis. Angewandte Chemie International Edition. 64（2025）,e202510339

3.Xin Zhao†, Wujun Zhang†, Jianjun Mao†, Yifan Huang, Yueqi Wang, Xinrui Li*, Xiangguo Guan, Shuguang Chen, Hui Xia, Yanbin Shen*, Liwei Chen. Structure-Dependent Degradation Mechanism of Layered Sodium Oxides upon Air Exposure, ACS Nano, 19(2025), 24736–24746

4.Shiyan Wang, Chaopeng Liu, Weiyao Hao, Yanling Zhuang, Jianmei Chen, Xianjun Zhu, Longlu Wang, Xianghong Niu, Jianjun Mao*, Dongwei Ma*, and Qiang Zhao*. Structural evolution of metal single-atoms and clusters in catalysis: which are the active sites under operative conditions? Chemical Science. 2025.16,6203-6218 

上海市白玉兰人才计划青年人才