王怀谦，四川大学原子与分子物理博士，现为华侨大学教授，华侨大学学术委员会委员，华侨大学本科教学督导组成员，光学工程、电子信息硕士生导师，光电信息科学与工程系系主任，福建省高层次人才，福建省优秀硕士学位论文指导教师。已主持国家自然科学基金、福建省自然科学基金等十多项科研项目。曾作为第一完成人先后荣获福建省科学技术奖和泉州市科学技术奖。同时，还荣获了教育部宝钢教育奖等多项奖励 。并且入选了福建省新世纪优秀人才计划和高校杰出青年科研人才培育计划等人才项目。已在国际SCI杂志《J. Chem. Phys.》、《Phys. Chem. Chem. Phys.》、《J. Chem. Inf. Model.》、《J. Phys. Chem.》、《Spectrochim. Acta A》、《中国科学：物理学 力学 天文学》和《物理学报》等刊物上发表论文90余篇，其中以第一作者或通讯作者身份发表 JCR Top 期刊论文 10 余篇，JCR 2 区及以上 SCI 论文 60 余篇。其研究论文备受关注，被包括《Nature Reviews Materials》（影响因子：86.2）、《Chemical Reviews》（影响因子：72.087）在内的国际权威 SCI 期刊累计引用 1000 余次。目前，王怀谦教授担任《J. Phys. Chem. Lett.》、《Phys. Chem. Chem. Phys.》、《J. Chem. Phys.》、《J. Mater. Chem.》、《Inorg. Chem.》、《Langmuir》、《Chem. Mater》、《ACS Appl. Nano Mater.》、《ACS Materials Lett.》、《J. Chem. Inf. Model.》、《Nanoscale》、《Int. J. Hydrogen Energy》、《J. Alloy. Compd.》、《Chinese J. Phys.》、《Front. Phys.》、《J. Mol. Liq.》、《JAS》(IEEE/CAA Journal of Automatica Sinica) 等 50 余家国际 SCI 期刊的评审专家，近年来累计审稿达260 余篇次。此外，王怀谦教授还兼任全国普通高等学校本科教育教学评估专家以及全国研究生教育评估监测专家等职务。

王怀谦教授课题组简介    

研究方向：本课题组面向国家“十五五”人工智能赋能新材料研发、发展新质生产力的前沿需求，以低维功能材料人工智能预测与原子尺度理论计算为核心，围绕低维材料机器学习方法、稀土/过渡金属掺杂纳米团簇量子物性、二维层状介电与光电功能材料三大主线开展研究：

1. 低维材料机器学习模型与高通量智能预测

发展物理感知图神经网络、原子间注意力势等人工智能模型，开发势能面拟合、全局结构搜索、张量物性快速预测算法，构建人工智能驱动的新材料高通量筛选研究框架，面向团簇、二维材料体系实现结构与性能的快速预测，探索材料科学与人工智能交叉新方法。

2. 稀土/过渡金属掺杂纳米团簇结构与量子物性

结合全局结构搜索、第一性原理计算与机器学习方法，揭示稀土、过渡金属掺杂团簇的成键特征、芳香性、电磁与光学响应规律，在原子尺度实现团簇基元物性精准调控，为团簇基元磁性、光电功能新材料智能设计提供理论支撑。

3. 二维层状介电与光电功能材料

基于第一性原理与人工智能辅助高通量计算，挖掘新型二维各向异性材料，研究其能带工程、载流子输运、极化与光响应特性，面向下一代微电子、光电器件，探索高性能二维介质与光电候选材料。

团队简介：课题组现有成员 20 人，其中在职研究人员 2 名、在读硕士研究生 10 名、本科生 8 名。依托先进高性能理论计算平台，长期与中科院实验团队开展理论-实验联合研究。融合人工智能、第一性原理计算、低维材料，形成 “机器学习建模 - 原子尺度理论计算 - 新材料智能预测” 一体化研究链条。依托人工智能高通量筛选，在二维半导体、MXene、Kagome 晶格等体系取得系列研究成果，课题组累计发表 SCI 论文 90 余篇，相关成果发表于Sci. China Phys. Mech. Astron.、PCCP、JCP、JCIM 等国际知名期刊，研究成果在材料智能计算领域受到同行广泛关注。

课题组合影

招生信息：

（1）信息科学与工程学院，光学工程（学术型硕士，每年2~3个）

（2）工学院，电子信息（专业型硕士，每年1~2个）

欢迎对自然科学领域（数学、物理、化学、材料等）以及人工智能、计算机方向抱有浓厚兴趣的同学加入王怀谦教授课题组。

课题组育人宣传

课题组人才培养成效2次登上华侨大学主页，1次学院官微专题推送。

相关报道链接：

2026-09-25｜华大官网：从科研“育苗”到拔尖成长    

2022-11-11｜华大官网：把心思都用到学生身上的王怀谦老师

2026-08-17｜学院官微：厚植创新沃土，培育科研新锐 

近年指导研究生获国家奖学金名单

课题组多名研究生斩获研究生国家奖学金，其中两位同学入学首年即获评国奖：

陈兴福（2025级，2025~2026学年，研一获国家奖学金）

温子欣（2024级，2025~2026学年）

姜凯乐（2023级，2024~2025学年）

张博（2023级，2024~2025学年）

张家铭（2023级，2023~2024学年，研一获国家奖学金）

郑浩（2022级，2023~2024学年）

近年硕士毕业生攻读博士情况

张家铭（2023级）：西安交通大学

姜凯乐（2023级）：比利时鲁汶大学

张博（2023级）：电子科技大学

张勇航（2022级）：四川大学

范益维（2019级）：哈尔滨工业大学

近年发表学术论文

2026年发表论文

48. 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

47. 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

46. 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

45. 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

44. 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

43. 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

42. 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

41. 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

40. 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

39. 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

38. 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

37. 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 TM₂B_n⁻ (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

2025年发表论文        

36.        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

35.        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

34.        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

33.        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

32.        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

31.        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

30.        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

29.        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

28.        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

27.     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

26.     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

25.     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

24.     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

23.     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

22.     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

2024年发表论文

21.     Zhang, B., Wang, H.-Q.*, Li, H.-F.*, Zheng, H., Zhang, Y.-H., Mei, X.-J., Zhang, J.-M., Jiang, K.-L., Jiang, Q.-W. The high electron mobility for spin-down channel of two-dimensional spin-polarized half-metallic ferromagnetic EuSi2N4 monolayer. (2024) Journal of Computational Chemistry, 45 (31), pp. 2678 – 2689. DOI: 10.1002/jcc.27474

20.     Mei, X.-J., Wang, H.-Q.*, Zhang, J.-M., Zhang, Y.-H., Zheng, H., Wu, W.-H., Jiang, K.-L., Zhang, B., Li, H.-F.* Decoding the structural and electronic variations in M₂B_n^- (M = Sc, Y, La; n = 6–9) clusters: Insights for nanomaterial design (2024) Physics Letters, Section A: General, Atomic and Solid State Physics, 526, art. no. 129979. DOI: 10.1016/j.physleta.2024.129979

19.     Zhang, Y.-H., Wang, H.-Q.*, Li, H.-F.*, Zhang, J.-M., Zheng, H., Jiang, K.-L., Zhang, B., Wu, W.-H. Discovering SnB₇⁻: a half-sandwich structure with double aromaticity and pathways to molecular machines (2024) Physical Chemistry Chemical Physics, 26 (42), pp. 27106 – 27115. DOI: 10.1039/d4cp03590a

18.     Chen, Z.-J., Li, H.-F.*, Xie, Z.-M., Zhang, Y.-H., Zheng, H., Jiang, K.-L., Zhang, B., Zhang, J.-M., Wang, H.-Q.* Geometry and electronic structures of rare earth-doped boron-based clusters RЕB_n⁻ (RE = La, Sc; n = 6, 8)  (2024) Acta Physica Sinica, 73 (19), art. no. 193601. DOI: 10.7498/aps.73.20240962

17.     Zheng, H., Wang, H.-Q.*, Zhang, J.-M., Mei, X.-J., Zhang, Y.-H., Zeng, J.-K., Jiang, K.-L., Zhang, B., Li, H.-F.* Probing the structural and electronic properties of exohedral doped clusters M₁₂Li⁻ (M = Al, Ga, In) (2024) Physics Letters, Section A: General, Atomic and Solid State Physics, 520, art. no. 129736. DOI: 10.1016/j.physleta.2024.129736

16.     Wu, W.-H., Wang, H.-Q.*, Zeng, J.-K., Zhang, J.-M., Zheng, H., Zhang, Y.-H., Mei, X.-J., Jiang, K.-L., Zhang, B., Li, H.-F.* Structural properties and aromaticity of rare-earth doped tin cluster anion: MSn₉⁻ (M = Sc, Y, La) (2024) Physics Letters, Section A: General, Atomic and Solid State Physics, 517, art. no. 129671. DOI: 10.1016/j.physleta.2024.129671

15.     Zhang, J.-M., Wang, H.-Q.*, Li, H.-F.*, Mei, X.-J., Zhang, Y.-H., Zheng, H. Electronic Structure, Aromaticity, and Magnetism of Minimum-Sized Regular Dodecahedral Endohedral Metallofullerenes Encapsulating Rare Earth Atoms (2024) ACS Omega, 9 (32), pp. 35197 – 35208. DOI: 10.1021/acsomega.4c05912

14.     Zhang, Y.-H., Wang, H.-Q.*, Li, H.-F.*, Zeng, J.-K., Zheng, H., Mei, X.-J., Zhang, J.-M., Jiang, K.-L., Zhang, B., Wu, W.-H. Probing the Structural and Electronic Properties of the Anionic and Neutral Tellurium-Doped Boron Clusters TeB_n^q (n = 3-16, q = 0, −1) (2024) Journal of Physical Chemistry A, 128 (28), pp. 5459 – 5472. DOI: 10.1021/acs.jpca.4c00907

13.     Li, H.-F., Wang, H.-Q.*, Zhang, Y.-K. Exploring the Structural and Electronic Properties of Niobium Carbide Clusters: A Density Functional Theory Study (2024) Molecules, 29 (13), art. no. 3238. DOI: 10.3390/molecules29133238

12.     Zheng, H., Wang, H.-Q.*, Li, H.-F.*, Zhang, J.-M., Zhang, Y.-H., Qin, L.-X., Mei, X.-J., Jiang, K.-L., Zeng, J.-K., Zhang, B., Wu, W.-H. Structural evolution and electronic properties of medium-sized boron clusters doped with selenium (2024) Chemical Physics, 583, art. no. 112321. DOI: 10.1016/j.chemphys.2024.112321（被编辑选为封面论文）

11.     Zhang, J.-M., Wang, H.-Q.*, Li, H.-F.*, Mei, X.-J., Zeng, J.-K., Qin, L.-X., Zheng, H., Zhang, Y.-H., Jiang, K.-L., Zhang, B., Wu, W.-H. Aromatic and magnetic properties in a series of heavy rare earth-doped Ge₆ cluster anions (2024) Journal of Computational Chemistry, 45 (14), pp. 1087 – 1097. DOI: 10.1002/jcc.27317

10.     Li, H.-F., Wang, H.-Q.*, Zhang, J.-M., Qin, L.-X., Zheng, H., Zhang, Y.-H. Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters Nb₇C_n (n = 1–7) (2024) Molecules, 29 (8), art. no. 1692. DOI: 10.3390/molecules29081692

9.     Xie, B., Wang, H.-Q.*, Li, H.-F., Zhang, J.-M., Zeng, J.-K., Qin, L.-X., Mei, X.-J. Structural and Electronic Properties of Bimetallic Eu₂ Doped Silicon-Based Clusters (2024) Journal of Cluster Science, 35 (1), pp. 115 – 127. DOI: 10.1007/s10876-023-02466-z

2023年发表论文

8.     Zeng, J.-K., Wang, H.-Q.*, Li, H.-F., Zheng, H., Zhang, J.-M., Mei, X.-J., Zhang, Y.-H., Ding, X.-L. Exploring the stability and aromaticity of rare earth doped tin cluster MSn₁₆⁻ (M = Sc, Y, La) (2023) Physical Chemistry Chemical Physics, 26 (4), pp. 2986 – 2994. DOI: 10.1039/d3cp04803a

7.     Jiang, K., Pan, S.*, Yang, L., Yu, J., Lin, Y., Wang, H.-Q. Surgical Instrument Recognition Based on Improved YOLOv5 (2023) Applied Sciences (Switzerland), 13 (21), art. no. 11709. DOI: 10.3390/app132111709

6.     Qin, L.-X., Li, H.-F.*, Xiao, B.-W., Zhang, J.-M., Zeng, J.-K., Mei, X.-J., Zhang, Y.-H., Zheng, H., Wang, H.-Q.* Pentagonal bipyramid-shaped REGe₆⁻ (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Sm, and Eu) clusters with adjustable magnetic moments (2023) Chemical Physics, 575, art. no. 112064. DOI: 10.1016/j.chemphys.2023.112064（被编辑选为封面论文）

5.     Xie, B., Wang, H.-Q.*, Li, H.-F., Zhang, J.-M., Zeng, J.-K., Mei, X.-J., Zhang, Y.-H., Zheng, H., Qin, L.-X. Making Sense of the Growth Behavior of Ultra-High Magnetic Gd₂-Doped Silicon Clusters (2023) Molecules, 28 (13), art. no. 5071. DOI: 10.3390/molecules28135071

4.     Zhan, Q., Li, H.-F.*, Xie, B., Fan, Y.-W., Wang, H.-Q.* Probing the Structural, Electronic and Adsorptive Properties of V_nO⁻ (n = 10–15) Clusters (2023) Journal of Cluster Science, 34 (3), pp. 1651 – 1658. DOI: 10.1007/s10876-022-02267-w

3.     Jiang, L.-Y., Wang, H.-Q.*, Li, H.-F., Xie, B., Zhang, J.-M., Ji, J.-Y. The influence of double lanthanide metal atoms on the stability of germanium-based clusters (2023) Chemical Physics, 567, art. no. 111819. DOI: 10.1016/j.chemphys.2023.111819

2.     Xie, B., Wang, H.-Q.*, Li, H.-F., Zeng, J.-K. Structural and electronic properties of Ln2Si6q: (Sm, Eu, Yb; q = 0, −1) clusters (2023) Chemical Physics, 566, art. no. 111782. DOI: 10.1016/j.chemphys.2022.111782

1.     Zeng, J.-K., Wang, H.-Q.*, Li, H.-F., Xie, B., Jiang, L.-Y., Zhang, J.-M., Qin, L.-X. A DFT study on structural evolution, electronic property and spectral analysis of yttrium-doped germanium clusters (2023) Molecular Physics, 121 (5), art. no. e2189492. DOI: 10.1080/00268976.2023.2189492

注：以上列示 2023 年至今课题组发表的科研论文；导师全部学术成果（含 2023 年之前论文）可查阅底部 ORCID 与 Web of Science 学者主页。

完整学术论文详见链接：

ORCID: 0000-0003-0388-510X 

Web of Science Researcher ID: A-2222-2012