Prati
YingXing Cheng
Naslov
Citirano
Citirano
Godina
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
272020
A new framework for frequency-dependent polarizable force fields
YX Cheng, T Verstraelen
The Journal of Chemical Physics 157 (12), 2022
102022
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
72018
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
62020
The significance of fluctuating charges for molecular polarizability and dispersion coefficients
YX Cheng, T Verstraelen
The Journal of Chemical Physics 159 (9), 2023
32023
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
12025
Relativistic and electron-correlation effects in static dipole polarizabilities for main-group elements
YX Cheng
Physical Review A 110 (4), 042805, 2024
12024
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
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