Publications of Xiangyue Liu

N. Walter, M. Doppelbauer, S. Schaller, X. Liu, R. Thomas, S. Wright, B.G. Sartakov and G. Meijer: Triplet Rydberg States of Aluminum Monofluoride. The Journal of Physical Chemistry A, in press.

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).

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).

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).

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).

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).

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).

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).

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).

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).

X. Liu, S. Truppe, G. Meijer and J. Pérez-Ríos: The diatomic molecular spectroscopy database. Journal of Cheminformatics 12 (1), 31 (2020).

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).

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