Publications

A updated list of my publications could be found at my Google Scholar page: Google Scholar

The personal copies of my papers could be found in my ResearchGate page: ResearchGate

Highlights: 27 published papers, first/co-first/corresponding/co-corresponding author papers = 15, cited 1426 times, h-index = 13. (Updated: Apr-12-2025)

(28) 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. Submitted. (#equal contribution)

(27) Hui Li, Wenqi Zheng, Xinyi Liu, Jiashi Li, Lianbing Wen, Fujie Tang and Weitao Liu. Auto-dissociation of atmospheric water on TiO2: insights from sum-frequency spectroscopy of Ti-O vibrations. Phys. Chem. Chem. Phys., Accepted.

(26) 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.. Accepted. (∗corresponding author)

(25) 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.. Accepted. (∗corresponding author)

(24) 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” written by Davide Donadio and Giulia Galli.

(23) 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)

(22) 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)

(21) Yu Qiao, Ren Hu, Yu Gu, Fujie Tang, Siheng Luo, Haitang Zhang, Jinghua Tian, Jun Cheng, Zhongqun Tian. Exploring New Generation of Characterization Approaches for Energy Electrochemistry–from Operando to Artificial Intelligence. Sci. Sin. Chim., 2024, 54, 338-352. (In Chinese)

Before joining Xiamen University

(20) 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)

(19) Chun-Chieh Yu, Takakazu Seki, Kuo-Yang Chiang, Fujie Tang, Shumei Sun, Mischa Bonn and Yuki Nagata.Polarization-Dependent Heterodyne-Detected Sum Frequency Generation Spectroscopy as a Tool to Explore Surface Molecular Orientation and Ångströmscale Depth Profiling. J. Phys. Chem. B, 2022, 126, 6113-6124.

(18) 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.

(17) Hongwei Wang, Fujie Tang, Massimiliano Stengel, Hongjun Xiang, Qi An, Tony Low, and Xifan Wu. Convert Widespread Paraelectric Perovskite to Ferroelectrics. Phys. Rev. Lett., 2022, 128, 197601.

(16) Chunyi Zhang, Fujie Tang, Mohan Chen, Linfeng Zhang, Diana Y. Qiu, John P. Perdew, Michael L. Klein, Xifan Wu. Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials. J. Phys. Chem. B, 2021, 125, 11444–11456.

Selected as a Cover Art Article.

(15) 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.

(14) Chunyi Zhang, Linfeng Zhang, Jianhang Xu, Fujie Tang, Biswajit Santra, and Xifan Wu, Isotope Effects in X-ray Absorption Spectra of Liquid Water, Phys. Rev. B, 2020, 102, 115155.

(13) Hongwei Wang, Fujie Tang, Pratikkumar H. Dhuvad, and Xifan Wu, Interface Enhanced Functionalities in Oxide Superlattices under Mechanical and Electric Boundary Conditions, npj Comput Mater, 2020, 6, 52.

(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.

(11) 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.

(10) Tatsuhiko Ohto, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik Zysk, Thomas D. Kuhne, Yasuteru Shigeta, Mischa Bonn, Xifan Wu, Yuki Nagata. Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. J. Phys. Chem. Lett., 2019, 123, 099602.

(9) Ruidan Zhang, Jichao Dong, Ting Luo, Fujie Tang, Xingxing Peng, Chuanyao Zhou, Xueming Yang, Limei Xu, Zefeng Ren. Adsorption Structure and CoverageDependent Orientation Analysis of Submonolayer Acetonitrile on TiO2(110). J. Phys. Chem. C, 2019, 123, 17915-17924.

(8) 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)

(7) Bart Weber, Yuki Nagata, Stephania Ketzetzi, Fujie Tang, Wilbert J. Smit, Huib J. Bakker, Ellen H. G. Backus, Mischa Bonn, and Daniel Bonn. Molecular Insight into the Slipperiness of Ice. J. Phys. Chem. Lett., 2018, 9, 2838.

Highlighted by Nature “Why your feet slip and slide on ice?”

(6) 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.

(5) Wilbert J. Smit#, Fujie Tang#, M. Alejandra Sanchez, Ellen H. G. Backus, Limei Xu, Taisuke Hasegawa, Mischa Bonn, Huib J. Bakker, and Yuki Nagata. Excess Hydrogen Bond at the Ice-Vapor Interface around 200 K. Phys. Rev. Lett., 2017. 119, 133003. (#equal contribution)

(4) Wilbert J. Smit, Fujie Tang, Yuki Nagata, M. Alejandra Sanchez, Taisuke Hasegawa, Ellen H. G. Backus, Mischa Bonn, and Huib J. Bakker. Observation and Identification of a New OH Stretch Vibrational Band. J. Phys. Chem. Lett., 2017, 8, 3656.

(3) Saman Hosseinpour#, Fujie Tang#, Fenglong Wang, Ruth A. Livingstone, Simon J. Schlegel, Tatsuhiko Ohto, Mischa Bonn, Yuki Nagata, and Ellen H. G. Backus. Chemisorbed and Physisorbed Water at the TiO2/Water Interface. J. Phys. Chem. Lett., 2017, 8, 2195. (#equal contribution)

(2) Fujie Tang, Tatsuhiko Ohto, Taisuke Hasegawa, Mischa Bonn and Yuki Nagata. π+–π+ Stacking of Imidazolium Cations Enhances Molecular Layering of Room Temperature Ionic Liquids at Their Interfaces. Phys. Chem. Chem. Phys., 2017, 19, 2850.

(1) Fivos Perakis, Luigi De Marco, Andrey Shalit, Fujie Tang, Zachary R. Kann, Thomas D. Kuhne, Renato Torre, Mischa Bonn, and Yuki Nagata. Vibrational Spectroscopy and Dynamics of Water. Chem. Rev., 2016, 116, 7590