Publications of Xiangyue Liu

Journal Article (11)

2024
Journal Article
Ibrahim, M.A.E., X. Liu and J. Pérez-Ríos: Spectroscopic constants from atomic properties: a machine learning approach. Digital Discovery 3 (1), 34–50 (2024).
Journal Article
Wang, W., X. Liu and J. Pérez-Rios: AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization. Molecules 29 (1), 222 (2024).
2023
Journal Article
Liu, X., L. McKemmish and J. Pérez-Ríos: The performance of CCSD(T) for the calculation of dipole moments in diatomics. Physical Chemistry Chemical Physics 25 (5), 4093–4104 (2023).
Journal Article
Liu, X., W. Wang and J. Pérez-Ríos: Molecular dynamics-driven global potential energy surfaces: Application to the AlF dimer. The Journal of Chemical Physics 159 (14), 144103 (2023).
2022
Journal Article
Liu, X., W. Wang, S. Wright, M. Doppelbauer, G. Meijer, S. Truppe and J. Pérez-Ríos: The chemistry of AlF and CaF production in buffer gas sources. The Journal of Chemical Physics 157 (7), 074305 (2022).
Journal Article
Walter, N., M. Doppelbauer, S. Marx, J. Seifert, X. Liu, J. Pérez-Ríos, B.G. Sartakov, S. Truppe and G. Meijer: Spectroscopic characterization of the a3Π state of aluminum monofluoride. The Journal of Chemical Physics 156 (12), 124306 (2022).
2021
Journal Article
Liu, X., G. Meijer and J. Pérez-Ríos: On the relationship between spectroscopic constants of diatomic molecules: a machine learning approach. RSC Advances 11 (24), 14552–14561 (2021).
Journal Article
Wang, W., X. Liu and J. Pérez-Ríos: Complex Reaction Network Thermodynamic and Kinetic Autoconstruction Based on Ab Initio Statistical Mechanics: A Case Study of O2 Activation on Ag4 Clusters. The Journal of Physical Chemistry A 125 (25), 5670–5680 (2021).
2020
Journal Article
Liu, X., G. Meijer and J. Pérez-Ríos: A data-driven approach to determine dipole moments of diatomic molecules. Physical Chemistry Chemical Physics 22 (42), 24191–24200 (2020).
Journal Article
Liu, X., S. Truppe, G. Meijer and J. Pérez-Ríos: The diatomic molecular spectroscopy database. Journal of Cheminformatics 12 (1), 31 (2020).
2019
Journal Article
Sutton, C.A., L.M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy, L. Blumenthal, T. Hammerschmidt, J.R. Golebiowski, X. Liu, A. Ziletti and M. Scheffler: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019).

Thesis - PhD (1)

2024
Thesis - PhD
Liu, X.: Machine learning and reaction dynamics: From spectroscopic constants of diatomic molecules to buffer gas chemistry. Freie Universität Berlin

Working Paper (1)

2024
Working Paper
Walter, N., M. Doppelbauer, S. Schaller, X. Liu, R. Thomas, S. Wright, B.G. Sartakov and G. Meijer: Triplet Rydberg states of aluminum monofluoride., in press.
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