| DeePMD-kit v2: A software package for deep potential models J Zeng, D Zhang, D Lu, P Mo, Z Li, Y Chen, M Rynik, L Huang, Z Li, S Shi, ... The Journal of Chemical Physics 159 (5), 2023 | 230 | 2023 |
| Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis J Xu, XM Cao, P Hu Physical Chemistry Chemical Physics 23 (19), 11155-11179, 2021 | 67 | 2021 |
| Achieving Theory–Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling W Xie, J Xu, J Chen, H Wang, P Hu Accounts of Chemical Research 55 (9), 1237-1248, 2022 | 55 | 2022 |
| Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd (111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics W Xie, J Xu, Y Ding, P Hu ACS Catalysis 11 (7), 4094-4106, 2021 | 51 | 2021 |
| Improved Prediction for the Methane Activation Mechanism on Rutile Metal Oxides by a Machine Learning Model with Geometrical Descriptors J Xu, XM Cao, P Hu The Journal of Physical Chemistry C 123 (47), 28802-28810, 2019 | 41 | 2019 |
| Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials J Xu, XM Cao, P Hu Journal of chemical theory and computation 17 (7), 4465-4476, 2021 | 35 | 2021 |
| Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-Based Grand-Canonical Monte Carlo J Xu, W Xie, Y Han, P Hu ACS Catalysis 12 (24), 14812-14824, 2022 | 21 | 2022 |
| Comprehensive Study of Oxygen Vacancies on the Catalytic Performance of ZnO for CO/H2 Activation Using Machine Learning-Accelerated First-Principles … Y Han, J Xu, W Xie, Z Wang, P Hu ACS catalysis 13 (8), 5104-5113, 2023 | 16 | 2023 |
| An approach to calculate the free energy changes of surface reactions using free energy decomposition on ab initio brute-force molecular dynamics trajectories J Xu, H Huang, P Hu Physical Chemistry Chemical Physics 22 (37), 21340-21349, 2020 | 15 | 2020 |
| Exploring the Stability of Single-Atom Catalysts Using the Density Functional Theory-Based Global Optimization Method: H2 Formation on VOx/γ-Al2O3(100) MH Lee, J Xu, W Xie The Journal of Physical Chemistry C 126 (16), 6973-6981, 2022 | 10 | 2022 |
| Unravelling the Impact of Metal Dopants and Oxygen Vacancies on Syngas Conversion over Oxides: A Machine Learning-Accelerated Study of CO Activation on Cr-Doped ZnO Surfaces Y Han, J Xu, W Xie, Z Wang, P Hu ACS catalysis 13 (22), 15074-15086, 2023 | 7 | 2023 |
| Insights into coverage-affected selective catalytic oxidation of ethylene on Ag (111) from comprehensive microkinetic analyses Z Wang, W Xie, Y Xu, M Jia, J Xu, P Hu Catalysis Science & Technology 13 (12), 3689-3700, 2023 | 2 | 2023 |
Peijun HuProfessor, School of Chemistry and Chemical Engineering, Queen's University of BelfastVerified email at qub.ac.uk