Publications of Xiangyue Liu

Ibrahim, M.A.E., X. Liu and J. Pérez-Ríos: Spectroscopic constants from atomic properties: a machine learning approach. Digital Discovery, in press.

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).

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).

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).

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).

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).

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).

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).

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