汤富杰

· 国家高层次人才计划青年项目

· 福建省第九批引才“百人计划”

· 厦门大学“南强青年拔尖人才支持计划A类”

· 厦门大学“南强青年拔尖人才支持计划B类”

· Springer杰出博士论文奖

· 北京大学优秀博士论文奖

· 北京大学优秀毕业生

1.国家自然科学基金优秀青年科学基金（海外）项目，主持

2.国家自然科学基金面上项目，主持

3.科技部重点研发计划——催化科学，子课题，主持

4.科技部重点研发计划——纳米前沿，子课题，主持

1. 凝聚态物理中的第一性原理计算方法：算法发展与相关应用

o 电子结构层面：密度泛函理论, 量子化学计算, GW-BSE激发态计算

o 原子/分子结构层面：第一性原理分子动力学模拟, 路径积分分子动力学模拟, 深度势能分子动力学模拟

2. 凝聚态物理中的计算光谱学：算法发展与相关应用

o 振动光谱：红外光谱, 拉曼光谱, 和频振动光谱等

o 激发态光谱：X射线吸收谱, 可见光吸收谱, 光电子发射谱等

3. 复杂凝聚态体系的结构与动力学研究

o 复杂固体-液体界面、受限水系统, 低维材料界面的结构与动力学研究：电荷转移, 激子动力学等

o 极端物态与受限系统下的水科学：冰的结构与动力学光谱学研究, 过冷水的相变问题研究

4. 人工智能在软凝聚态物质模拟、电化学、光谱学等交叉学科的应用

1. Kang Wang, Yingchen Peng, Boying Huang, Chun Zhou, Qianlu Sun, Fujie Tang*, Zhenglu Li, Weigao Xu, Kezhao Du, Xingzhi Wang, Ye Yang*. Correlation between Exciton Dynamics and Spin Structure in van der Waals Antiferromagnet NiPS3. Phys. Rev. B 2025, 112, L220413. (∗corresponding author)

2. Yongkang Wang#, Fujie Tang#, Xiaoqing Yu, Kuo-Yang Chiang, Chun-Chieh Yu, Tatsuhiko Ohto, Yunfei Chen, Yuki Nagata, Mischa Bonn. Interfaces Govern Structure of Angstrom-scale Confined Water Solutions. Nat. Commun., 2025, 16, 7288. (#equal contribution)

3. Xianglong Du, Qi You, Jiezhen Xia, Fujie Tang*, Jun Cheng∗, Zhongqun Tian. Progress in machine learning-accelerated computational spectroscopy. Sci. Sin. Chim., 2025, 55. (∗corresponding author) (Invited Review) (In Chinese)

4. Qi You, Yan Sun, Feng Wang, Jun Cheng∗, Fujie Tang∗. Decoding the Competing Effects of Dynamic Solvation Structures on Nuclear Magnetic Resonance Chemical Shifts of Battery Electrolytes via Machine Learning. J. Am. Chem. Soc., 2025, 147, 14667–14676. (∗corresponding author)

5. Fanjie Xu, Wentao Guo, Feng Wang, Lin Yao, Hongshuai Wang, Fujie Tang∗, Zhifeng Gao∗, Linfeng Zhang, Weinan E, Zhong-Qun Tian, Jun Cheng∗. Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts. Nat. Comput. Sci., 2025, 15, 292–300. (∗corresponding author)

6. Fujie Tang, Diana Y. Qiu and Xifan Wu. Optical Absorption Spectroscopy Probes Water Wire and Its Ordering in a Hydrogen-bond Network. Phys. Rev. X. 2025, 15, 011048.

Featured news in Viewpoint of Physics magazine “Shedding Light on Water Wires” by Davide Donadio and Giulia Galli.

7. Xianglong Du, Weizhi Shao, Chenglong Bao, Linfeng Zhang, Jun Cheng∗, Fujie Tang∗. Revealing the Molecular Structures of α-Al2O3 (0001)-water Interface by Machine Learning Based Computational Vibrational Spectroscopy. J. Chem. Phys., 2024, 161, 124702. (∗corresponding author) (JCP Editor’s Pick)

8. Yongkang Wang#, Fujie Tang#, Xiaoqing Yu, Tatsuhiko Ohto, Yuki Nagata, Mischa Bonn. Heterodyne-Detected Sum-Frequency Generation Vibrational Spectroscopy Reveals Aqueous Molecular Structure at the Suspended Graphene/Water Interface. Angew. Chem. Int. Ed., 2024, 63, e202319503. (#equal contribution)

9. Fujie Tang∗, Kefeng Shi and Xifan Wu. Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-BetheSalpeter-Equation Approach. J. Chem. Phys., 2023, 159, 174501. (∗corresponding author)

10. Fujie Tang, Zhenglu Li, Chunyi Zhang, Steven G. Louie, Roberto Car, Diana Y. Qiu and Xifan Wu. Many-body Effects in the X-ray Absorption Spectra of Liquid Water. Proc. Natl. Acad. Sci. U.S.A., 2022, 119, e2201258119.

11. Fujie Tang, Jianhang Xu, Diana Y. Qiu and Xifan Wu. Nuclear Quantum Effects on the Quasiparticle Properties of the Chloride Anion Aqueous Solution within the GW Approximation. Phys. Rev. B, 2021, 104, 035117.

12. Fujie Tang, Tatsuhiko Ohto, Shumei Sun, Jeremy R. Rouxel, Sho Imoto, Ellen H. G. Backus, Shaul Mukamel, Mischa Bonn, and Yuki Nagata. Molecular Structure and Modeling of Water-Air and Ice-Air Interfaces Monitored by Sum-frequency Generation. Chem. Rev., 2020, 120, 3633-3667.

13. Fujie Tang, Xuanyuan Jiang, Hsin-Yu Ko, Jianhang Xu, Mehmet Topsakal, Guanhua Hao, Alpha T. N’Diaye, Peter A. Dowben, Deyu Lu, Xiaoshan Xu, and Xifan Wu. Probing Ferroelectricity by X-ray Absorption Spectroscopy in Molecular Crystals. Phys. Rev. Materials, 2020, 4, 034401.

14. Shumei Sun#, Fujie Tang#, Sho Imoto, Daniel R. Moberg, Tatsuhiko Ohto, Francesco Paesani, Mischa Bonn, and Yuki Nagata. Orientational Distribution of Free OH Groups of Interfacial Water is Exponential. Phys. Rev. Lett., 2018. 121, 246101. (#equal contribution)

15. Fujie Tang, Tatsuhiko Ohto, Taisuke Hasegawa, Wen Jun Xie, Limei Xu, Mischa Bonn, and Yuki Nagata. Definition of Free O-H Groups of Water at the Air-Water Interface. J. Chem. Theory Comput., 2018, 14, 357.