Publications of Xiangyue Liu

Journal Article (11)

2024
Journal Article
Ibrahim, Mahmoud A.E., Xiangyue Liu and J. Pérez-Ríos: Spectroscopic constants from atomic properties: a machine learning approach.
Journal Article
Wang, Weiqi, Xiangyue Liu and Jésus Pérez-Rios: AlF–AlF Reaction Dynamics between 200 K and 1000 K: Reaction Mechanisms and Intermediate Complex Characterization.
2023
Journal Article
Liu, Xiangyue, Laura McKemmish and Jesús Pérez-Ríos: The performance of CCSD(T) for the calculation of dipole moments in diatomics.
Journal Article
Liu, Xiangyue, Weiqi Wang and Jesús Pérez-Ríos: Molecular dynamics-driven global potential energy surfaces: Application to the AlF dimer.
2022
Journal Article
Liu, Xiangyue, Weiqi Wang, Sidney Wright, Maximilian Doppelbauer, Gerard Meijer, Stefan Truppe and Jesús Pérez-Ríos: The chemistry of AlF and CaF production in buffer gas sources.
Journal Article
Walter, Nicole, Maximilian Doppelbauer, Silvio Marx, Johannes Seifert, Xiangyue Liu, Jesús Pérez-Ríos, Boris G. Sartakov, Stefan Truppe and Gerard Meijer: Spectroscopic characterization of the a3Π state of aluminum monofluoride.
2021
Journal Article
Liu, Xiangyue, Gerard Meijer and Jesús Pérez-Ríos: On the relationship between spectroscopic constants of diatomic molecules: a machine learning approach.
Journal Article
Wang, Weiqi, Xiangyue Liu and Jesús Pérez-Ríos: Complex Reaction Network Thermodynamic and Kinetic Autoconstruction Based on Ab Initio Statistical Mechanics: A Case Study of O2 Activation on Ag4 Clusters.
2020
Journal Article
Liu, Xiangyue, Gerard Meijer and Jesús Pérez-Ríos: A data-driven approach to determine dipole moments of diatomic molecules.
Journal Article
Liu, Xiangyue, Stefan Truppe, Gerard Meijer and Jesús Pérez-Ríos: The diatomic molecular spectroscopy database.
2019
Journal Article
Sutton, Christopher A., Luca M. Ghiringhelli, Takenori Yamamoto, Yury Lysogorskiy, Lars Blumenthal, Thomas Hammerschmidt, Jacek R. Golebiowski, Xiangyue Liu, Angelo Ziletti and Matthias Scheffler: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition.

Thesis - PhD (1)

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

Working Paper (1)

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