Publications of Xiangyue Liu

Journal Article (11)

Journal Article
M.A.E. Ibrahim, X. Liu and J. Pérez-Ríos: Spectroscopic constants from atomic properties: a machine learning approach. Digital Discovery 3 (1), 34–50 (2024).
Journal Article
W. Wang, 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).
Journal Article
X. Liu, 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).
Journal Article
X. Liu, 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
X. Liu, 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
N. Walter, 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).
Journal Article
W. Wang, 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).
Journal Article
X. Liu, 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
X. Liu, 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
X. Liu, S. Truppe, G. Meijer and J. Pérez-Ríos: The diatomic molecular spectroscopy database. Journal of Cheminformatics 12 (1), 31 (2020).
Journal Article
C.A. Sutton, 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)

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

Working Paper (1)

Working Paper
N. Walter, 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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