| Vacancy formation energy and its connection with bonding environment in solid: A high-throughput calculation and machine learning study YX Cheng, L Zhu, G Wang, J Zhou, SR Elliott, Z Sun Computational Materials Science 183, 109803, 2020 | 24 | 2020 |
| Electronic structure of strongly reduced (1‾ 11) surface of monoclinic HfO2 YX Cheng, L Zhu, Y Ying, J Zhou, Z Sun Applied Surface Science 447, 618-626, 2018 | 7 | 2018 |
| A new framework for frequency-dependent polarizable force fields YX Cheng, T Verstraelen The Journal of Chemical Physics 157 (12), 2022 | 6 | 2022 |
| pyGACE: Combining the genetic algorithm and cluster expansion methods to predict the ground-state structure of systems containing point defects YX Cheng, L Zhu, J Zhou, Z Sun Computational Materials Science 174, 109482, 2020 | 4 | 2020 |
| The significance of fluctuating charges for molecular polarizability and dispersion coefficients YX Cheng, T Verstraelen The Journal of Chemical Physics 159 (9), 2023 | 1 | 2023 |
