Huai-Qian Wang received his PhD in Atomic and Molecular Physics from Sichuan University. He is currently a Professor at Huaqiao University, a member of the Academic Committee of Huaqiao University, and a member of the Undergraduate Teaching Supervision Panel of Huaqiao University. He serves as the Chair of the Department of Optoelectronic Information Science and Engineering, and is a Master’s supervisor for Optical Engineering and Electronic Information. He is recognized as a High-Level Talent of Fujian Province and an Outstanding Supervisor for Fujian Provincial Excellent Master’s Thesis.

Prof. Wang has presided over more than ten research projects, including programs funded by the National Natural Science Foundation of China and the Natural Science Foundation of Fujian Province. As the first completer, he was awarded the Fujian Provincial Science and Technology Award and the Quanzhou Science and Technology Award. He has also received many other honors such as the Baosteel Education Award from the Ministry of Education. He was selected into talent programs including the New Century Excellent Talents Program of Fujian Province and the Outstanding Young Researcher Cultivation Program for Universities in Fujian Province.

He has published over 90 SCI journal articles in journals such as The Journal of Chemical Physics, Physical Chemistry Chemical Physics, Journal of Chemical Information and Modeling, The Journal of Physical Chemistry, Spectrochimica Acta Part A, Science China Physics, Mechanics & Astronomy, and Acta Physica Sinica. Among these publications, more than 10 are JCR Top papers and over 60 are SCI papers in JCR Q2 or higher tiers as the first author or corresponding author. His works have attracted extensive attention and have been cited more than 1000 times in prestigious international SCI journals including Nature Reviews Materials (IF = 86.2) and Chemical Reviews (IF = 72.087).

Prof. Wang acts as a referee for more than 50 international SCI journals, including The Journal of Physical Chemistry Letters, Physical Chemistry Chemical Physics, The Journal of Chemical Physics, Journal of Materials Chemistry, Inorganic Chemistry, Langmuir, Chemistry of Materials, ACS Applied Nano Materials, ACS Materials Letters, Journal of Chemical Information and Modeling, Nanoscale, International Journal of Hydrogen Energy, Journal of Alloys and Compounds, Chinese Journal of Physics, Frontiers in Physics, Journal of Molecular Liquids, and IEEE/CAA Journal of Automatica Sinica. He has completed over 260 manuscript reviews in recent years.

In addition, Prof. Wang is an expert for the National Undergraduate Education and Teaching Evaluation of General Institutions of Higher Education and an expert for National Postgraduate Education Evaluation and Monitoring.

Research Group of Professor Huai-Qian Wang

Research directions: Targeting the cutting-edge national priorities of AI-empowered advanced materials research and development and the growth of new quality productive forces during China’s 15th Five-Year Plan period, our group centers on AI prediction of low-dimensional functional materials and atomic-scale theoretical calculations. Our research advances along three main thrusts: machine learning methods for low-dimensional materials, quantum properties of rare-earth/transition-metal doped nanoclusters, and two-dimensional layered dielectric and optoelectronic functional materials.

Direction 1: Machine Learning Models and High-Throughput Intelligent Prediction for Low-Dimensional Materials

We develop physics-informed graph neural networks, atomic attention potentials, and other AI models. Our work includes algorithms for potential energy surface fitting, global structure search, and rapid tensor property prediction. We establish an AI-driven framework for high-throughput screening of new materials, enabling fast prediction of structures and properties for clusters and two-dimensional systems, and developing new interdisciplinary approaches that bridge materials science and artificial intelligence.

Direction 2: Structures and Quantum Properties of Rare-Earth/Transition-Metal Doped Nanoclusters

Combining global structure search, first-principles calculations, and machine learning, we reveal bonding features, aromaticity, electromagnetic responses, and optical responses of rare-earth and transition-metal doped clusters. We achieve precise atomic-scale tuning of intrinsic properties of cluster building blocks, providing theoretical foundations for the rational, intelligent design of cluster-based magnetic and optoelectronic functional materials.

Direction 3: Two-Dimensional Layered Dielectric and Optoelectronic Functional Materials

Using first-principles calculations and our in-house intelligent prediction pipeline, we discover novel two-dimensional anisotropic materials and investigate their band engineering, carrier transport, polarization, and photoresponse. We explore high-performance two-dimensional dielectric and optoelectronic candidate materials for next-generation microelectronic and optoelectronic devices.

Group Overview: The group consists of 20 members: 2 faculty researchers, 9 master’s students, and 9 undergraduate students. Supported by a state-of-the-art high-performance theoretical computing platform, we maintain long-term theory-experiment collaborative research with experimental teams at the Chinese Academy of Sciences. Integrating artificial intelligence and atomic-scale theoretical calculations for low-dimensional materials, we have established a complete research workflow: machine learning model construction → atomic-scale theoretical computation → intelligent prediction of new materials.

Via AI-powered high-throughput screening, we have obtained a series of findings on two-dimensional semiconductors, MXenes, Kagome lattices, and related systems. The group has published more than 90 SCI papers in reputable journals including Science China Physics, Mechanics & Astronomy, Physical Chemistry Chemical Physics, The Journal of Chemical Physics, and Journal of Chemical Information and Modeling. Our work has drawn broad attention from peers in the field of intelligent materials computation.

Group Photo

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 with a strong interest in natural sciences (mathematics, physics, chemistry, materials science, etc.), artificial intelligence, and computer science are welcome to join Professor Huai-Qian Wang's research group.

2026 Group Publications

1. Qu Y., Li H.-F.*, Zhang J.-M., Song C., Wang H.-Q.* Planar tetracoordinate fluorine in F©Na₄M₄⁻ (M = Cu, Ag, Au) clusters: Stability origin and bonding nature (2027) Chemical Physics, 612, art. no. 113473. DOI: 10.1016/j.chemphys.2026.113473

2. Wen Z.-X., Jiang K.-L., Li H.-F., Zhang J.-M., Wang H.-Q.* Data-efficient exploration of atomic clusters via uncertainty quantification on complex potential energy surfaces (2026) Journal of Chemical Physics, 165 (9), art. no. 094301. DOI: 10.1063/5.0349333

3. Chen K., Li H.-F.*, Zhang J.-M., Wang H.-Q.* ReB₁₈⁻: a sandwich-structured magic cluster with dual aromaticity (2026) Physical Chemistry Chemical Physics, 28 (34), pp. 20933 – 20945. DOI: 10.1039/d6cp01930g

4. Chen X.-F., Li H.-F., Zhang J.-M., Wu W.-H., Wang H.-Q.* Magic Cluster Anion LaCu₁₂^–: From Superatomic Electronic Structure to Spherical Aromaticity (2026) Journal of Physical Chemistry A, 130 (27), pp. 5182 – 5189. DOI: 10.1021/acs.jpca.6c01918

5. Ren J., Li H.-F.*, Zhang J.-M., Chen X.-F., Wang H.-Q.* Carbon-Doping Modulation of Dual Aromaticity and Magnetic Responses in Fe–Boron Heterocluster Anions (2026) ACS Omega, 11 (32), pp. 48642 – 48651. DOI: 10.1021/acsomega.6c06161

6. Zhao X.-Q., Li H.-F., Zhang B., Wang H.-Q.* Electronic structure, carrier transport and optical properties of two-dimensional Kagome semiconductor Ti₃P₂Cl₆ (2026) Physics Letters, Section A: General, Atomic and Solid State Physics, 597, art. no. 132194. DOI: 10.1016/j.physleta.2026.132194

7. Zhang J.-M., Li H.-F., Wu W.-H., Wen Z.-X., Wang H.-Q.* Rational design of stable doped nanoclusters: structural evolution and electronic stability in scandium-doped copper anions (2026) Materials Today Chemistry, 51, art. no. 103293. DOI: 10.1016/j.mtchem.2025.103293

8. Song C., Li H.-F.*, Zhang J.-M., Chen X.-F., Wang H.-Q.* Structural evolution, bonding properties and stability of ditungsten sulfide anionic clusters (2026) Materials Today Chemistry, 56, art. no. 103884. DOI: 10.1016/j.mtchem.2026.103884

9. Zhang P., Chen X., Li J., Wang H.-Q., Sun X. Synergistically Modulating the Excited States of Perovskites by Hydrogen-Bond Interactions and Mn2+ Doping for Near-Unity Orange Fluorescence and Dynamic Room-Temperature Phosphorescence (2026) ACS Applied Materials and Interfaces, 18 (21), pp. 30141 – 30149. DOI: 10.1021/acsami.6c04895

10. 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

11. Zhang J.-M., Zheng H., Wang P., Wang H.-Q.*, Li H.-F., Xu H.-G.,* Zheng W.-J. Octahedral Coordinated Cluster TaN12+: Mass Spectrometry Detection, Photodissociation Observation, and Theoretical Exploration. (2026) ChemPhysChem, 27 (3), art. no. e202500833. DOI: 10.1002/cphc.202500833

12. 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. (2026) Advanced Theory and Simulations, 9 (2), art. no. e01586. DOI: 10.1002/adts.202501586

Note: The publications listed above are those produced by the research group from 2026 to the present. The PI’s complete scholarly outputs (including publications prior to 2026) can be accessed via the ORCID and Web of Science Researcher ID links at the bottom.

Full publication list available at:

· ORCID: 0000-0003-0388-510X

· Web of Science Researcher ID: A-2222-2012