Hui Li

30PUBLICATIONS
33CO-AUTHORS
Theoretical quantum chemistryNonlinear optics and spectroscopyChemical and thermal processes in energy and combustionRadiation and matterStatistical mechanics in chemistry
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Publications (30)

|May 26, 2026
Constructing Spectroscopic-Accuracy Potential Energy Surfaces beyond CCSD(T) via Active and Transfer Learning: A Case Study of H2O-Ne.

|Dec 26, 2025
Near-Degenerate T2-State Assisted Thermally Activated Delayed Fluorescence in Carbene-Metal-Amide Complexes: A Mechanistic Study.

Teng-Fei He, Yuan-Nan Chen, Xue-Li Hao

|Nov 03, 2025
Modification of C^N cyclometalated ligands: theoretical design of structurally diverse Ir(III) complexes for two-photon photodynamic therapy.

Feng-Yi Sun, Xue Wei, Wei-Bo Cui

|Jun 30, 2025
Multidimensional Morse/Long-Range Potential Energy Surface and Predicted Rotational Spectra of the CH4-N2 Complex.

Xiao-Long Zhang, Hui Li

|Mar 26, 2025
Applying the active learning strategy to the construction of full-dimensional neural network potential energy surfaces: Critical tests in H2O-He spectroscopic calculation.

You Li, Xiao-Long Zhang, Hui Li

|Nov 29, 2024
Revealing the Ultrafast Energy Transfer Pathways in Energetic Materials: Time-Dependent and Quantum State-Resolved.

Jia Liu, Jitai Yang, Gangbei Zhu

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Frequent Collaborators

12 joint publications

Aimin Ren

8 joint publications

Yu Zhai

8 joint publications

Jingfu Guo

5 joint publications

Lu-Yi Zou