1.     有机固体的输运机制

2.     有机分子器件性能机理及其性能预测

3.     表界面分子/原子间相互作用及其自组装过程的模拟

4.     电催化机制及其材料的功能预测

5.     复杂信号的模式识别和大数据分析

1.     Yang Tao; Yao Huiying; Li Qing; Hao Wei*; Chi Lifeng; Zhu Jia*, Density Functional Theoretical Studies on the Promising Electrocatalyst of M-BHT(M=Co or Cu)for CO2 Reduction to CH4, Chemical Journal of Chinese Universities, 2021, 42(4): 1268-1275.

2.     Hao, Wei; Wang, Yishan; Zhao, Hu; Zhu, Jia*; Li, Shuzhou*, Strong dependence of the vertical charge carrier mobility on the pi-pi stacking distance in molecule/graphene heterojunctions, Phys. Chem. Chem. Phys., 2020, 22(24): 13802-13807.

3.     Sun, Zemin; Wang, Xiaorui; Yuan, Mengwei; Yang, Han; Su, Yuhe; Shi, Kefan; Nan, Caiyun; Li, Huifeng; Sun, Genban*; Zhu, Jia*; Yang, Xiaojing; Chen, Shaowei*, "Lewis Base-Hungry" Amorphous-Crystalline Nickel Borate-Nickel Sulfide Heterostructures by In Situ Structural Engineering as Effective Bifunctional Electrocatalysts toward Overall Water Splitting, ACS Appl. Mater. Interfaces, 2020, 12(21): 23896-23903.

4.     Huang, Xing; Qiu, Yi; Wang, Yishan; Liu, Liyao; Wu, Xiaoyu; Liang, Yingying; Cui, Yutao; Sun, Yimeng; Zou, Ye; Zhu, Jia*; Fang, Weihai; Sun, Junliang*; Xu, Wei*; Zhu, Daoben*, Highly Conducting Organic–Inorganic Hybrid Copper Sulfides CuxC6S6 (x=4 or 5.5): Ligand-Based Oxidation-Induced Chemical and Electronic Structure Modulation, Angew. Chem. Int. Ed., 2020, 59(50): 22602-22609.

5.     Wang, Yishan; Hao, Wei; Wanying Huang; Zhao, Hu; Zhu, Jia*; Weihai Fang, Tuning the Ambipolar Character of Copolymers with Substituents: A Density Functional Theory Study, J. Phys. Chem. Lett. 2020, 11, 3928？3933

6.     Wang, Yishan; Zheng, Chengzhi; Hao, Wei; Zhao, Hu; Li, Shuzhou; Shen, Lin; Zhu, Jia*; Di, Chong An, Impact of Stoichiometry and Fluorine Atoms on the Charge Transport of Perylene-F(4)TCNQ, J. Phys. Chem. Lett., 2019, 10(12): 3376-3380.

7.     Zhao Yasong; Yang Nailiang; Yao Huiying; Liu Daobin; Song Li; Zhu Jia*; Li Shuzhou; Gu Lin; Lin Kaifeng; Wang Dan*, Stereodefined Codoping of sp-N and S Atoms in Few-Layer Graphdiyne for Oxygen Evolution Reaction, J. Am. Chem. Soc., 2019, 141(18): 7240-7244.

8.     Liu Jinyu; Qin Zhengsheng; Gao Haikuo; Dong Huanli*; Zhu Jia*; Hu Wenping*, Vertical Organic Field-Effect Transistors, Adv. Funct. Mater., 2019, 29(17): 1808453.

9.     Liu Jinyu; Zhou Ke; Liu Jie; Zhu Jia*; Zhen Yonggang; Dong Huanli*; Hu Wenping*, Organic-Single-Crystal Vertical Field-Effect Transistors and Phototransistors, Adv. Mater., 2018, 30(44): 1803655.

10. Jin Wenlong; Liu Liyao; Yang Tao; Shen Hongguang; Zhu Jia*; Xu Wei; Li Shuzhou; Li Qing; Chi Lifeng; Di Chong an*; Zhu Daoben*, Exploring Peltier effect in organic thermoelectric films, Nat Commun, 2018, 9(1): 3586.

11. Zhao Yasong; Wan Jiawei; Yao Huiying; Zhang Lijuan; Lin Kaifeng; Wang Lei; Yang Nailiang*; Liu Daobin; Song Li; Zhu Jia*; Gu Lin; Liu Lei; Zhao Huijun; Li Yuliang*; Wang Dan*, Few-layer graphdiyne doped with sp-hybridized nitrogen atoms at acetylenic sites for oxygen reduction electrocatalysis, Nature Chemistry, 2018, 10(9): 924-931.