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 | 27 | 2020 |
A new framework for frequency-dependent polarizable force fields YX Cheng, T Verstraelen The Journal of Chemical Physics 157 (12), 2022 | 10 | 2022 |
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 |
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 | 6 | 2020 |
The significance of fluctuating charges for molecular polarizability and dispersion coefficients YX Cheng, T Verstraelen The Journal of Chemical Physics 159 (9), 2023 | 3 | 2023 |
Multi-center decomposition of molecular densities: A numerical perspective YX Cheng, E Cancès, V Ehrlacher, AJ Misquitta, B Stamm The Journal of Chemical Physics 162 (7), 2025 | 1 | 2025 |
Relativistic and electron-correlation effects in static dipole polarizabilities for main-group elements YX Cheng Physical Review A 110 (4), 042805, 2024 | 1 | 2024 |
Relativistic and electron-correlation effects in static dipole polarizabilities for group 12 elements YX Cheng Physical Chemistry Chemical Physics, 2025 | | 2025 |
Approximations of the Iterative Stockholder Analysis scheme using exponential basis functions YX Cheng, B Stamm arXiv preprint arXiv:2412.05079, 2024 | | 2024 |
Development and applications of the frequency-dependent polarizable force field ACKS2ω YX Cheng Ghent University, 2023 | | 2023 |