Qin Zhu#, Yating Gu#, Xinzhu Wang, Yuming Gu, Jing Ma*, The synergistic effect between metal and sulfur vacancy to boost CO2 reduction efficiency: A study on descriptor transferability and activity prediction. JACS Au, 2024, 4, 125-138.

Yang Ge, Xueping Wang, Qiang Zhu, Yuqin Yang, Hao Dong, Jing Ma*, Machine Learning-Guided Adaptive Parameterization for Coupling Terms in a Mixed United-atom/Coarse-Grained Model for Diphenylalanine Self-assembly in Aqueous Ionic Liquids. J. Chem. Theory Comput., 2023, 19, 6718–6732.

Lulu Fu#, Ranran Wang#, Qiang Zhu#, Yuming Gu, Li-Feng Zheng, Yuan Chen, Juli Jiang*, Jing Ma*, Planar Chirality for Acid/Base Responsive Macrocyclic Pillararenes Induced by Amino Acid Derivatives: Molecular Dynamics Simulations and Machine Learning. J. Chem. Theory Comput., 2023, 19, 4364-4376.

Hongwei Chen#, Junlin Wang#, A.E. Willaims-Jones, Qin Zhu, Lifeng Zheng, Chenchen Zhao, Ziteng Liu, Weigao Xu, Haizhen Wei*, Lin Guo*, Jing Ma*, Effects of Carbonate Species and Chloride Ions in Calcium Phosphate Nucleation of Biological Apatite. Sci. China Mater., 2023, 66, 2872-2884.

Ya-Ting Gu, Yu-Ming Gu*, Qiantu Tao, Xinzhu Wang, Qin Zhu, Jing Ma*, Machine Learning for Prediction of CO2/N2/H2O Selective Adsorption and Separation in Metal-zeolites. J. Mater. Inf., 2023, 3, 19.

Qiang Zhu, Yang Ge, Wei Li*, Jing Ma*, Treating Polarization Effects in Charged and Polar Bio-Molecules Through Variable Electrostatic Parameters. J. Chem. Theory Comput., 2023, 19, 396-411.

Yan Xiong#, Bang Li#, Yuming Gu#, Tong Yan, Zhigang Ni, Shuhua Li, Jing-Lin Zuo*, Jing Ma*, Zhong Jin*, Photocatalytic nitrogen fixation under an ambient atmosphere using a porous coordination polymer with bridging dinitrogen anions. Nat. Chem., 2023, 15, 286-296.