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80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 50 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 750 余次（数据来源为 Web of Science）。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.》、《Chem. Mater》、《ACS Appl. Nano Mater.》、《Nanoscale》、《Int. J. Hydrogen Energy》、《J. Alloy. Compd.》、《Chinese J. Phys.》、《Front. Phys.》、《J. Mol. Liq.》等 40 余家国际 SCI 期刊的评审专家，近年来累计审稿达200 余篇次。此外，王怀谦教授还兼任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检测专家等职务。

王怀谦教授课题组简介    

研究方向：本课题组紧密聚焦多个前沿科研领域，涵盖四个主要方向。

方向1：借助机器学习技术，对纳米团簇结构及晶体材料进行精准预测，为纳米材料及晶体材料的设计及应用打造前瞻性理论基石。

方向2：光电材料的研究与理论计算，提升光电材料性能，拓展其应用范围。

方向3：纳米团簇设计与物性调控，实现纳米材料基元性能在原子水平下的精确构筑。

方向4：固体中稀土/过渡金属电磁结构理论，为平面二维材料领域的发展构筑坚实理论根基。

团队简介：目前课题组成员20名：博士2名、在学硕士研究生10名、本科生8名。本课题组以先进的光电材料理论计算实验平台为依托，长期与中科院实验团队合作，充分利用双方的资源优势，以光电材料性能优化和应用为目标，采用机器学习技术手段探寻新型多功能光电材料基元的组成、结构及界面设计理论与方法，深入钻研材料基元的化学、物理、力学作用规律。经过持续不断的努力与创新，本课题组在光电材料以及纳米团簇等领域收获了一系列至关重要的研究成果，在国内外范围内产生了相对广泛的影响。

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（包括数学、物理、化学、材料等）以及人工智能计算机领域的研究抱有浓厚兴趣的同学加入光电材料与理论计算课题组。

课题组近三年发表论文

2025年发表论文

1.        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

2.        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

3.        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

4.        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

5.        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

6.        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

7.        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

8.        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

9.        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

10.     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

11.     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

12.     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

13.     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

14.     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

15.     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

16.     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

17.     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

18.     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

19.     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

20.     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

21.     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

22.     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

23.     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

24.     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

25.     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）

26.     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

27.     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

28.     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

29.     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

30.     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

31.     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）

32.     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

33.     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

34.     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

35.     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

36.     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

课题组其他论文详见链接：ORCID: 0000-0003-0388-510X

                                                Web of Science Researcher ID: A-2222-2012