Publications of Xiangyue Liu

Ploenes, L.; Straňák, P.; Mishra, A.; Liu, X.; Pérez-Ríos, J.; Willitsch, S.: Collisional alignment and molecular rotation control chemi-ionization of individual conformers of hydroquinone with metastable neon. Nature Chemistry 16, pp. 1876 - 1881 (2024)

Ploenes, L.; Straňák, P.; Mishra, A.; Liu, X.; Pérez-Ríos, J.; Willitsch, S.: Publisher Correction: Collisional alignment and molecular rotation control the chemi-ionization of individual conformers of hydroquinone with metastable neon. Nature Chemistry (2024)

Walter, N.; Doppelbauer, M.; Schaller, S.; Liu, X.; Thomas, R.; Wright, S.; Sartakov, B. G.; Meijer, G.: Triplet Rydberg States of Aluminum Monofluoride. The Journal of Physical Chemistry A 128 (14), pp. 2752 - 2762 (2024)

Ibrahim, M. A. E.; Liu, X.; Pérez-Ríos, J.: Spectroscopic constants from atomic properties: a machine learning approach. Digital Discovery 3 (1), pp. 34 - 50 (2024)

Wang, W.; Liu, X.; Pérez-Rios, J.: AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization. Molecules 29 (1), 222 (2024)

Liu, X.; Wang, W.; Pérez-Ríos, J.: Molecular dynamics-driven global potential energy surfaces: Application to the AlF dimer. The Journal of Chemical Physics 159 (14), 144103 (2023)

Liu, X.; McKemmish, L.; Pérez-Ríos, J.: The performance of CCSD(T) for the calculation of dipole moments in diatomics. Physical Chemistry Chemical Physics 25 (5), pp. 4093 - 4104 (2023)

Liu, X.; Wang, W.; Wright, S.; Doppelbauer, M.; Meijer, G.; Truppe, S.; Pérez-Ríos, J.: The chemistry of AlF and CaF production in buffer gas sources. The Journal of Chemical Physics 157 (7), 074305 (2022)

Walter, N.; Doppelbauer, M.; Marx, S.; Seifert, J.; Liu, X.; Pérez-Ríos, J.; Sartakov, B. G.; Truppe, S.; Meijer, G.: Spectroscopic characterization of the a³Π state of aluminum monofluoride. The Journal of Chemical Physics 156 (12), 124306 (2022)

Wang, W.; Liu, X.; Pérez-Ríos, J.: 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), pp. 5670 - 5680 (2021)

Liu, X.; Meijer, G.; Pérez-Ríos, J.: On the relationship between spectroscopic constants of diatomic molecules: a machine learning approach. RSC Advances 11 (24), pp. 14552 - 14561 (2021)

Liu, X.; Meijer, G.; Pérez-Ríos, J.: A data-driven approach to determine dipole moments of diatomic molecules. Physical Chemistry Chemical Physics 22 (42), pp. 24191 - 24200 (2020)

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

Sutton, C. A.; Ghiringhelli, L. M.; Yamamoto, T.; Lysogorskiy, Y.; Blumenthal, L.; Hammerschmidt, T.; Golebiowski, J. R.; Liu, X.; Ziletti, A.; Scheffler, M.: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019)

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