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Physical Chemistry Chemical Physics : PCCP|September 16, 2025
A hierarchical wavepacket propagation framework via ML-MCTDH for molecular reaction dynamicsXingyu Zhang, Qingyong MengThe Journal of Physical Chemistry. A|November 7, 2024
Detection of a Planar Tetracoordinate Hydrogen within the Indium Framework by Quantum Dynamics TheoryXingyu Zhang, Zekai Miao, Qingyong MengThe Journal of Physical Chemistry Letters|November 28, 2022
Direct Canonical-Polyadic-Decomposition of the Potential Energy Surface from Discrete Data by Decoupled Gaussian Process RegressionQingfei Song, Xingyu Zhang, Daniel Peláez, et al.Journal of Chemical Theory and Computation|January 10, 2024
Construction of a Mode-Combination Hamiltonian under the Grid-Based Representation for the Quantum Dynamics of OH + HO2 → O2 + H2OQingfei Song, Xingyu Zhang, Zekai Miao, et al.Physical Chemistry Chemical Physics : PCCP|June 29, 2022
Adiabatic models for the quantum dynamics of surface scattering with lattice effectsQingyong Meng, Junbo Chen, Jianxing Ma, et al.The Journal of Physical Chemistry Letters|January 9, 2024
Chemistry-Informed Generative Model for Classical Dynamics SimulationsZekai Miao, Xingyu Zhang, Yuyuan Zhang, et al.The Journal of Physical Chemistry. A|September 2, 2022
Multilayer Multiconfiguration Time-Dependent Hartree Study on the Mode-/Bond-Specific Quantum Dynamics of Water Dissociation on Cu(111)Qingfei Song, Xingyu Zhang, Fabien Gatti, et al.Angewandte Chemie (International Ed. in English)|April 3, 2024
Comments on "Planar Tetracoordinate Hydrogen: Pushing the Limit of Multicentre Bonding"Bin Huo, Xingyu Zhang, Hai-Gang Lu, et al.The Journal of Physical Chemistry. A|October 4, 2018
Ring-Polymer Molecular Dynamics with Coarse-Grained Treatment of the Rate Coefficients of Chlorine Atom Reactions with Methane, Ethane, and PropaneQingyong MengThe Journal of Chemical Physics|January 16, 2017
Ring-polymer molecular dynamics studies on the rate coefficient of the abstraction channel of hydrogen plus ethane, propane, and dimethyl etherQingyong Meng, Jun ChenPageof 57