主要从事数据驱动的高通量材料计算和自动化计算流程设计，融合理论与实验的优势开发新型能源材料和热电材料。以（共同）第一作者在 Nature, Energy Environ. Sci., Adv. Energy Mater., Chem. Mater.等国际知名期刊发表了创新前沿学术论文总计20余篇，其中单篇引用过百的论文有9篇，总引用超过2200次。
[1] Haodong Liu#; Zhuoying Zhu#; Qizhang Yan; Sicen Yu; Xin He; Yan Chen; Rui Zhang; Lu Ma; Tongchao Liu; Matthew Li; Ruoqian Lin; Yiming Chen; Yejing Li; Xing Xing; Yoonjung Choi; Lucy Gao; Helen Sung-yun Cho; Ke An; Jun Feng; Robert Kostecki; Khalil Amine; Tianpin Wu; Jun Lu; Huolin Xin; Shyue Ping Ong; Ping Liu ; A Disordered Rock Salt Anode for Fast-charging Lithium- ion Batteries, Nature, 2020, 585: 63-67.
[2] Jiwoong Bae#; Zhuoying Zhu#; Jiajun Yan; Dong-Min Kim; Youngmin Ko; Anubhav Jain; Brett A. Helms; Closed-loop cathode recycling in solid-state batteries enabled by supramolecular electrolytes; Science Advances, 2023, 9(32).
[3] Xin He#; Jue Wu#; Zhuoying Zhu#; Haodong Liu; Ning Li; Dong Zhou; Xu Zhou; Haowei Zhang; Dominic Bresser; Yanbo Fu; Matthew J. Crafton; Bryan D. McCloskey; Yan Chen; Ke An; Ping Liu; Anubhav Jain; Jie Li; Wanli Yang; Yong Yang; Martin Winter; Robert Kostecki ; Chemical and structural evolution of Li-Mn-rich layered electrodes under different current densities, Energy and Environmental Science, 2022, 15: 4137-4147.
[4] Zhuoying Zhu; Hanmei Tang; Ji Qi; Xiang-Guo Li; Shyue Ping Ong ; Design Principles for Cation-Mixed Sodium Solid Electrolytes, Adv. Energy Mater., 2021, 11(7): 2003196.
[5] Zhuoying Zhu; Iek-Heng Chu; Shyue Ping Ong ; Li3Y(PS4)2 and Li5PS4Cl2: New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations, Chem. Mater., 2017, 29: 2474-2484.