Li, X.-T.#; Lin, C.#; Shang, C.; Liu, Z.-P.*; In Situ Surface Structures of PdAg Catalyst and Their Influence on Acetylene Semihydrogenation Revealed by Machine Learning and Experiment, J. Am. Chem. Soc.,2021, 141, 6281.

Ma, S; Huang, S.-D.; Liu, Z.-P.*; “Dynamic Coordination of Cations and Catalytic Selectivity on Zn-Cr oxide Alloy during Syngas Conversion”, Nature Catal., 2019, 2, 671.

Kang, P.-L.; Shang, C.*; Liu, Z.-P.*; Glucose to 5-Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning based Reaction Sampling, J. Am. Chem. Soc., 2019, 141, 20525

Chen L.; Zhang, L.-R.; Yao, L.-Y.; Fang, Y.-F.; He, L.; Wei, G.-F.*; Liu, Z.-P.*; Metal Boride Better Than Pt: HCP Pd2B as Superactive Hydrogen Evolution Reaction Catalyst, Energy Environ. Sci., 2019, 12, 3099.

Li, Y.-F.*; Liu, Z.-P.*; Active-Site Revealed for Water Oxidation on Electrochemically Induced d-MnO2: Role of Spinel-to-layer Phase Transition, J. Am. Chem. Soc.,2018, 140, 1783.

Li, Y.-F.*; Zhu, S.-C.; Liu, Z.-P.*; Reaction Network of Layer-to-tunnel Transition of MnO2, J. Am. Chem. Soc., 2016, 138, 5371.

Zhu, S.-C.; Xie, S.-H.; Liu, Z.-P. *; Nature of Rutile Nuclei in Anatase-to-Rutile Phase Transition, J. Am. Chem. Soc., 2015, 137, 11532.

Guan, S.-H.; Zhang, X.-J.; Liu, Z.-P.*; “Energy Landscape of Zirconia Phase Transitions”, J. Am. Chem. Soc., 2015, 137, 8010

Shang, C. and Liu, Z.-P.*;“Stochastic Surface Walking Method for Structure Prediction and Pathway Searching”,  J. Chem. Theory Comput,2013, 9, 183

Li, Y.-F.; Liu, Z.-P.* “Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings”,J. Am. Chem. Soc.2011, 133,15743

Shang, C.; Liu, Z.-P.* “Origin and Activity of Gold Nanoparticle as Aerobic Oxidation Catalyst in Aqueous Solution”, J. Am. Chem. Soc.2011, 133,9938

Fang, Y.-H.; Liu, Z.-P.* “Mechanism and Tafel Lines of Electro-oxidation of Water to Oxygen on RuO2(110) ”, J. Am. Chem. Soc.2010, 132, 18214

Li, Y.-F.; Liu, Z.-P.*; Liu, L.;Gao, W. “Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings ”, J. Am. Chem. Soc. 2010, 132, 13008

Wang, H.-F.; Liu, Z.-P.* “Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving Complex Reaction Network, J. Am. Chem. Soc. 2008, 130,10996