Doctoral Degree in Science
博士研究生
Professor Supervisor of Master's Candidates
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Huai-Qian Wang holds a Ph.D. in Atomic and Molecular Physics from Sichuan University. He is currently a Professor at Huaqiao University, where he also serves as a Member of the Academic Committee, a Member of the Undergraduate Teaching Supervision Group, a Master’s Supervisor for the disciplines of Optical Engineering and Electronic Information, Chair of the Department of Optoelectronic Information Science and Engineering, and an Outstanding Master’s Thesis Supervisor in Fujian Province.
His research focuses on four core areas: 1) Probing the electronic structure of atomic and molecular clusters by combining size-selected anion photoelectron spectroscopy and DFT calculations; 2) Studying the microscopic origin of the physical properties and behaviors of nanoclusters using ab initio simulations based on DFT; 3) Application of machine learning in the prediction of material primitive structures; 4) Theoretical study of the electromagnetic structure of rare earth/transition metals in solids, laying a solid theoretical foundation for the development of planar two-dimensional materials.
Professor Wang has presided over more than ten scientific research projects, including those funded by the National Natural Science Foundation of China (NSFC) and the Natural Science Foundation of Fujian Province. As the first completer, he has successively won the Fujian Provincial Science and Technology Award and the Quanzhou Municipal Science and Technology Award. In addition, he has received multiple honors such as the Baosteel Education Award of the Ministry of Education. He has also been selected into talent programs including the Fujian Province New Century Excellent Talents Program and the Outstanding Young Research Talent Cultivation Program of Universities.
To date, Professor Wang has published more than 80 papers in international SCI journals, such as J. Chem. Phys., Phys. Chem. Chem. Phys., J. Chem. Inf. Model., J. Phys. Chem., Spectrochim. Acta A, Sci. China-Phys. Mech. Astron., and Acta Phys. Sin.. Among these publications, he has authored or co-authored (as corresponding author) more than 10 JCR Top journal papers and over 50 JCR Q2 and above SCI papers. His research has attracted significant attention, with his papers cited a total of more than 750 times by international authoritative SCI journals—including Chem. Rev. (with an impact factor of 72.087)—according to data from Web of Science.
Currently, Professor Wang serves as a reviewer for more than 40 international SCI journals, including J. Phys. Chem. Lett., Phys. Chem. Chem. Phys., J. Chem. Phys., J. Mater. Chem., Inorg. Chem., Chem. Mater., ACS Appl. Nano Mater., Nanoscale, Int. J. Hydrogen Energy, J. Alloy. Compd., Int. J. Quantum Chem., Front. Phys., and J. Mol. Liq.. He has completed more than 190 review assignments in recent years. Additionally, he holds concurrent positions such as an expert for undergraduate education and teaching evaluation in institutions of higher education, and a national expert for graduate education evaluation and assessment.
Introduction to the Optoelectronic Materials and Theoretical Calculation Research Group
Research directions: This research group closely focuses on multiple frontier scientific research fields and covers four main directions.
Direction 1: Using machine learning technology to accurately predict the structure of nanoclusters and crystal materials, creating a forward-looking theoretical foundation for the design and application of nanomaterials and crystal materials.
Direction 2: Research and theoretical calculation of optoelectronic materials to improve the performance of optoelectronic materials and expand their application range.
Direction 3: Design and property control of nanoclusters to achieve the accurate construction of the elemental performance of nanomaterials at the atomic level.
Direction 4: Theoretical study of the electromagnetic structure of rare earth/transition metals in solids to build a solid theoretical foundation for the development of planar two-dimensional materials.
Team profile: Currently, there are 22 members in the research group: 2 doctors, 9 master's students in school, and 11 undergraduates. Relying on an advanced experimental platform for theoretical calculation of optoelectronic materials, this research group has long cooperated with the experimental team of the Chinese Academy of Sciences. Making full use of the resource advantages of both sides, aiming at optimizing and applying the performance of optoelectronic materials, and using machine learning technical means to explore the composition, structure, and interface design theories and methods of new multifunctional optoelectronic material elements, and deeply study the chemical, physical, and mechanical action laws of material elements. Through continuous efforts and innovation, this research group has achieved a series of crucial research results in the fields of optoelectronic materials and nanoclusters, and has had a relatively wide influence at home and abroad.
Enrollment information:
(1) College of Information Science and Engineering, Optical Engineering (academic master's degree, 2-3 each year)
(2) College of Engineering, Electronic Information (professional master's degree, 1-2 each year)
Students who are strongly interested in the research of natural science fields (including mathematics, physics, chemistry, materials, etc.) and artificial intelligence computer fields are welcome to join the Optoelectronic Materials and Theoretical Calculation Research Group.
List of papers published by the research group in 2025
1. Li A.-Q., Li H.-F.*, Ren J., Huang Y.-J., Li Z.-Y., Zhang J.-M., Wu W.-H., Li A.-Q., Wang H.-Q.* DFT of Homometallic TM2Bn− (TM = Ni, Cu, Zn; n = 5, 7) Clusters: Bonding, Aromaticity, and Fluxionality. (2025) Advanced Theory and Simulations, DOI: 10.1002/adts.202501586
2. Wu W.-H., Li H.-F.*, Zhang J.-M., Wang H.-Q.* DFT/TD-DFT study on bonding, stability, and optical absorption of pentagonal bipyramidal REPb6− clusters (RE = Sc, Y, La–Nd). (2026) Micro and Nanostructures, 210, art. no. 208487. DOI: 10.1016/j.micrna.2025.208487
3. Zhao, X.-Q., Li, H.-F.*, Zhang, B., Wang, H.-Q.* First-principles study of two-dimensional Th2CO2 MXene monolayer: Electronic, optical and thermodynamic properties. (2025) Physics Letters, Section A: General, Atomic and Solid State Physics, 563, art. no. 131086. DOI: 10.1016/j.physleta.2025.131086
4. Li, Z.-Y., Ding, P.-F.*, Li, H.-F.*, Chen, K., Zhang, J.-M., Li, A.-Q., Li, A.-Q., Wu, W.-H., Wang, H.-Q.* Analysis of structure, bonding and thermal stability of group 15 doped boron clusters MBₙ− (M = As, Sb, Bi; n = 6, 8). (2025) Chemical Physics, 599, art. no. 112878. DOI: 10.1016/j.chemphys.2025.112878
5. Wen, Z.-X., Li, H.-F., Jiang, K.-L., Wang, H.-Q.* Enhancing SchNet-Based Structure Prediction for Doped Clusters via Transfer Learning and Fine-Tuning. (2025) Journal of Physical Chemistry A, 129 (41), pp. 9616 – 9624. DOI: 10.1021/acs.jpca.5c05018
6. Zhang, Y.-H., Wang, P., Liu, K.-W., Wang, H.-Q.*, Xu, H.-G.*, Li, H.-F., Zhang, J.-M., Zheng, H., Zheng, W.-J. Photoelectron spectroscopy and formation mechanism of Ta2N3−: Activation of N2 by Ta2N− (2025) Journal of Chemical Physics, 163 (12), art. no. 124303. DOI: 10.1063/5.0291038
7. Zhang, B., Li, H.-F., Zhao, X.-Q., Wang, G.-Z., Wang, H.-Q.* Interfacial polarization engineering in dual-Janus MoGeSiN4/MoSTe heterostructure: Giant built-in field driven efficient photocatalytic water splitting. (2025) Surfaces and Interfaces, 73, art. no. 107596. DOI: 10.1016/j.surfin.2025.107596
8. Zhang, J.-M., Li, H.-F., Wu, W.-H., Wang, H.-Q.* From Ih-Lu@Ge20− monomers to 2D planar assemblies: DFT-unveiled bonding evolution via 5d-4p hybridization and electron redistribution (2025) Computational Materials Science, 258, art. no. 114050. DOI: 10.1016/j.commatsci.2025.114050
9. Jiang, K.-L., Wang, H.-Q.*, Li, H.-F., Wen, Z.-X. A scalable machine learning multi-local regression framework for potential energy surface fitting across diverse chemical landscapes (2025) Journal of Chemical Physics, 163 (2), art. no. 024106. DOI: 10.1063/5.0276306
10. Mei, X.-J., Wang, H.-Q.*, Zhang, J.-M., Wu, W.-H., Li, H.-F., Ding, X.-L. Double Aromaticity and Inverse-Sandwich Structures in Double-Lanthanide-Doped Boron Clusters: Excitation from f-Electrons to d-Electrons (2025) Journal of Physical Chemistry A, 129 (18), pp. 4106 – 4114. DOI: 10.1021/acs.jpca.5c01459
11. Sun, X.*, Zeng, J., Wang, X., Wang, H.-Q. Delayed fluorescence of acridine dyes induced by supramolecular assembly of terephthalic acid and melamine (2025) Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 332, art. no. 125809. DOI: 10.1016/j.saa.2025.125809
12. Wang, X., Ouyang, M., Wang, H.-Q., Sun, X.* Preparation of Multicolor Room-Temperature Phosphorescence Carbon Dots by Changing the Conjugation Degree of Precursors for Information Encryption (2025) ACS Applied Materials and Interfaces, 17 (9), pp. 14425 – 14432. DOI: 10.1021/acsami.4c22144
13. Zhang, B., Wang, H.-Q.*, Li, H.-F., Zhao, X.-Q. Discovering XSiGeN4: 2D Janus layers with ultra-high carrier mobility and pathways to future electronics (2025) Surfaces and Interfaces, 60, art. no. 106025. DOI: 10.1016/j.surfin.2025.106025
14. Wu, W.-H., Wang, H.-Q.*, Zhang, J.-M., Zheng, H., Zhang, Y.-H., Li, H.-F. Deep insights into rare-earth doped clusters: A comprehensive first-principles exploration (2025) Materials Today Communications, 43, art. no. 111829. DOI: 10.1016/j.mtcomm.2025.111829
15. Jiang, K.-L., Wang, H.-Q.*, Li, H.-F., Pan, S.-W., Zheng, H., Zhang, Y.-H., Zhang, J.-M. SchNet_IIA: Potential Energy Surface Fitting by Interatomic Interactions Attention Based on Transfer Learning Analysis (2025) Journal of Chemical Information and Modeling, 65 (1), pp. 92 – 100. DOI: 10.1021/acs.jcim.4c01473
16. Li, A.-Q., Li, H.-F.*, Li, Z.-Y., Qin, L.-X., Mei, X.-J., Zhang, J.-M., Zhang, Y.-H., Zheng, H., Jiang, K.-L., Wu, W.-H., Li, A.-Q., Wang, H.-Q.* Structural evolution and electronic properties of the La-doped germanium clusters (2025) Molecular Physics, 123 (2), art. no. e2356191. DOI: 10.1080/00268976.2024.2356191
17. Zhang, Y.-K.*, Wang, H.-Q., Li, H.-F., Du, Y.-Z., Fu, Y.-Q., Shen, Y.-N., Lin, W.-X., Zheng, X.-B. Single-image autostereoscopic 3D display via depth-adaptive integral imaging (2025) Optics Communications, 597, art. no. 132598. DOI: 10.1016/j.optcom.2025.132598
Other publications from my research groups are available via the following links:
· ORCID: 0000-0003-0388-510X
· Web of Science Researcher ID: A-2222-2012
Sichuan University | In June 2011, he graduated from the Institute of Atomic and Molecular Physics of Sichuan University
Ludong University | In July 2006, he graduated from the School of Physics and Optoelectronic Engineering, Ludong University, majoring in physics, with a bachelor's degree/bachelor's degree in science
Huaqiao University
Beijing Computational Science Research Center, Chinese Academy of Engineering Physics
Machine learning for nanocluster and crystal structure prediction
Nanocluster Design and Physical Property Regulation
Photoelectric materials and theoretical calculations
Electromagnetic Structure Theory of Rare Earth/Transition Metals in Solids
Undergraduate education and teaching evaluation expert in ordinary colleges and universities
Academic Bridge Review Expert
National undergraduate graduation thesis (design) sampling review expert
National Postgraduate Education Evaluation and Testing Expert
He is currently a reviewer for more than 40 international SCI academic journals, including J. Phys. Chem. Lett., Phys. Chem. Chem. Phys., J. Chem. Phys., J. Mater. Chem., Inorg. Chem, Chem. Mater, Nanoscale, New J. Chem., and J. Alloy. Compd., and has reviewed more than 130 papers in recent years.
Name of Research Group:Optoelectronic Materials and Theoretical Calculation Research Group
Description of Research Group:At present, there are 22 members of the research group: 2 doctoral students, 9 graduate students, and 11 undergraduates.
