1. Gao, X. J.; Zhao, Y.; Gao, X.* Catalytic Signal Transduction Theory Enabled Virtual Screening of Nanomaterials for Medical Functions, Acc. Chem. Res. 2023, 56, 2366-2377.
2. Gao, X. J.; Yan, J.; Zheng, J.-J.; Zhong, S.; Gao, X.* Clear-Box Machine Learning for Virtual Screening of 2D Nanozymes to Target Tumor Hydrogen Peroxide, Adv. Healthcare Mater. 2024, 36, 2211151.
3. Wang, Z.; Meng, H.; Gao, X. J.; Zheng, J.-J.; Gao, X.* Remote Substituent Effects on Catalytic Activity of Metal-Organic Frameworks: A Linker Orbital Energy Model, npj Comput. Mater. 2023, 9, 59.
4. Wang, Z.; Wu, J.; Zheng, J. J.; Shen, X.; Yan, L.; Wei, H.; Gao, X.*; Zhao, Y., Accelerated Discovery of Superoxide-Dismutase Nanozymes via High-Throughput Computational Screening. Nat. Commun. 2021, 12, 6866.
5. Shen, X.; Wang, Z.; Gao, X.*; Zhao, Y. Density Functional Theory-Based Method to Predict the Activities of Nanomaterials as Peroxidase Mimics, ACS Catal. 2020, 10, 12657.